Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8254801/Gau-26216.inp" -scrdir="/scratch/8254801/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 26221. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 30-Nov-2017 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=24-mhp-avtz-17ooh-p028.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 -1.07888 0.31408 2.15861 6 -1.15976 -0.54065 1.47714 1 -0.3399 -1.23545 1.68514 1 -2.10448 -1.05511 1.67474 6 -1.11151 -0.09528 0.0182 6 0.03599 0.88432 -0.29742 1 -0.22097 1.85111 0.15398 1 0.08407 1.04787 -1.38134 6 1.43382 0.52297 0.22121 1 1.39923 0.3314 1.30076 6 2.45385 1.62065 -0.07636 1 2.18461 2.54499 0.44815 1 2.49573 1.83279 -1.15148 1 3.44923 1.32011 0.26421 6 -1.22003 -1.26439 -0.9559 1 -0.34771 -1.91369 -0.84741 1 -1.25674 -0.90482 -1.99022 1 -2.12704 -1.84117 -0.75371 8 -2.30374 0.80658 -0.21602 8 -3.46311 0.20134 -0.05342 8 1.78156 -0.71644 -0.42416 8 2.94717 -1.25751 0.26761 1 3.57366 -1.32958 -0.47477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0961 estimate D2E/DX2 ! ! R2 R(2,3) 1.0946 estimate D2E/DX2 ! ! R3 R(2,4) 1.0937 estimate D2E/DX2 ! ! R4 R(2,5) 1.5262 estimate D2E/DX2 ! ! R5 R(5,6) 1.5414 estimate D2E/DX2 ! ! R6 R(5,15) 1.5256 estimate D2E/DX2 ! ! R7 R(5,19) 1.5132 estimate D2E/DX2 ! ! R8 R(6,7) 1.0975 estimate D2E/DX2 ! ! R9 R(6,8) 1.0972 estimate D2E/DX2 ! ! R10 R(6,9) 1.5341 estimate D2E/DX2 ! ! R11 R(9,10) 1.097 estimate D2E/DX2 ! ! R12 R(9,11) 1.5277 estimate D2E/DX2 ! ! R13 R(9,21) 1.44 estimate D2E/DX2 ! ! R14 R(11,12) 1.0964 estimate D2E/DX2 ! ! R15 R(11,13) 1.0966 estimate D2E/DX2 ! ! R16 R(11,14) 1.0941 estimate D2E/DX2 ! ! R17 R(15,16) 1.0928 estimate D2E/DX2 ! ! R18 R(15,17) 1.0957 estimate D2E/DX2 ! ! R19 R(15,18) 1.0937 estimate D2E/DX2 ! ! R20 R(19,20) 1.3179 estimate D2E/DX2 ! ! R21 R(21,22) 1.4594 estimate D2E/DX2 ! ! R22 R(22,23) 0.9741 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.7567 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.5538 estimate D2E/DX2 ! ! A3 A(1,2,5) 111.373 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.304 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.0721 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.7116 estimate D2E/DX2 ! ! A7 A(2,5,6) 113.8745 estimate D2E/DX2 ! ! A8 A(2,5,15) 112.6126 estimate D2E/DX2 ! ! A9 A(2,5,19) 107.2771 estimate D2E/DX2 ! ! A10 A(6,5,15) 114.1563 estimate D2E/DX2 ! ! A11 A(6,5,19) 100.1416 estimate D2E/DX2 ! ! A12 A(15,5,19) 107.5692 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.5366 estimate D2E/DX2 ! ! A14 A(5,6,8) 109.2454 estimate D2E/DX2 ! ! A15 A(5,6,9) 117.348 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.5749 estimate D2E/DX2 ! ! A17 A(7,6,9) 106.3669 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.2172 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.1885 estimate D2E/DX2 ! ! A20 A(6,9,11) 111.9182 estimate D2E/DX2 ! ! A21 A(6,9,21) 105.7391 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.7691 estimate D2E/DX2 ! ! A23 A(10,9,21) 107.359 estimate D2E/DX2 ! ! A24 A(11,9,21) 111.7088 estimate D2E/DX2 ! ! A25 A(9,11,12) 110.4025 estimate D2E/DX2 ! ! A26 A(9,11,13) 110.821 estimate D2E/DX2 ! ! A27 A(9,11,14) 110.4529 estimate D2E/DX2 ! ! A28 A(12,11,13) 108.3792 estimate D2E/DX2 ! ! A29 A(12,11,14) 107.8234 estimate D2E/DX2 ! ! A30 A(13,11,14) 108.8786 estimate D2E/DX2 ! ! A31 A(5,15,16) 109.5813 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.7109 estimate D2E/DX2 ! ! A33 A(5,15,18) 110.187 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.3873 estimate D2E/DX2 ! ! A35 A(16,15,18) 109.2854 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.6503 estimate D2E/DX2 ! ! A37 A(5,19,20) 113.5981 estimate D2E/DX2 ! ! A38 A(9,21,22) 107.4295 estimate D2E/DX2 ! ! A39 A(21,22,23) 100.3612 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 47.9198 estimate D2E/DX2 ! ! D2 D(1,2,5,15) 179.9205 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -61.9156 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -72.7856 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 59.2151 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 177.379 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 168.1302 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -59.8691 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 58.2948 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -72.2743 estimate D2E/DX2 ! ! D11 D(2,5,6,8) 172.4354 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 47.4708 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 156.4762 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 41.1859 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -83.7787 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 41.8747 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -73.4156 estimate D2E/DX2 ! ! D18 D(19,5,6,9) 161.6198 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -64.6844 estimate D2E/DX2 ! ! D20 D(2,5,15,17) 175.8156 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 55.5989 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 67.1765 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -52.3235 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -172.5402 estimate D2E/DX2 ! ! D25 D(19,5,15,16) 177.3235 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 57.8235 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -62.3932 estimate D2E/DX2 ! ! D28 D(2,5,19,20) -62.8965 estimate D2E/DX2 ! ! D29 D(6,5,19,20) 178.0109 estimate D2E/DX2 ! ! D30 D(15,5,19,20) 58.4927 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -53.6167 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -176.0556 estimate D2E/DX2 ! ! D33 D(5,6,9,21) 62.0985 estimate D2E/DX2 ! ! D34 D(7,6,9,10) 66.7446 estimate D2E/DX2 ! ! D35 D(7,6,9,11) -55.6942 estimate D2E/DX2 ! ! D36 D(7,6,9,21) -177.5401 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -178.5954 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 58.9658 estimate D2E/DX2 ! ! D39 D(8,6,9,21) -62.8801 estimate D2E/DX2 ! ! D40 D(6,9,11,12) 63.296 estimate D2E/DX2 ! ! D41 D(6,9,11,13) -56.7938 estimate D2E/DX2 ! ! D42 D(6,9,11,14) -177.5433 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -59.3816 estimate D2E/DX2 ! ! D44 D(10,9,11,13) -179.4714 estimate D2E/DX2 ! ! D45 D(10,9,11,14) 59.7791 estimate D2E/DX2 ! ! D46 D(21,9,11,12) -178.3507 estimate D2E/DX2 ! ! D47 D(21,9,11,13) 61.5594 estimate D2E/DX2 ! ! D48 D(21,9,11,14) -59.1901 estimate D2E/DX2 ! ! D49 D(6,9,21,22) -166.7981 estimate D2E/DX2 ! ! D50 D(10,9,21,22) -49.1681 estimate D2E/DX2 ! ! D51 D(11,9,21,22) 71.2214 estimate D2E/DX2 ! ! D52 D(9,21,22,23) -122.6763 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 -1.078884 0.314075 2.158613 2 6 0 -1.159760 -0.540648 1.477142 3 1 0 -0.339896 -1.235451 1.685144 4 1 0 -2.104477 -1.055108 1.674742 5 6 0 -1.111509 -0.095282 0.018204 6 6 0 0.035993 0.884324 -0.297421 7 1 0 -0.220971 1.851112 0.153975 8 1 0 0.084068 1.047865 -1.381338 9 6 0 1.433818 0.522974 0.221213 10 1 0 1.399229 0.331397 1.300755 11 6 0 2.453853 1.620650 -0.076364 12 1 0 2.184610 2.544986 0.448149 13 1 0 2.495727 1.832793 -1.151484 14 1 0 3.449229 1.320114 0.264207 15 6 0 -1.220029 -1.264389 -0.955895 16 1 0 -0.347707 -1.913693 -0.847411 17 1 0 -1.256740 -0.904820 -1.990217 18 1 0 -2.127045 -1.841174 -0.753710 19 8 0 -2.303741 0.806577 -0.216023 20 8 0 -3.463110 0.201341 -0.053423 21 8 0 1.781560 -0.716443 -0.424158 22 8 0 2.947166 -1.257511 0.267614 23 1 0 3.573661 -1.329584 -0.474774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096127 0.000000 3 H 1.780816 1.094620 0.000000 4 H 1.777817 1.093712 1.773803 0.000000 5 C 2.179447 1.526165 2.161958 2.156703 0.000000 6 C 2.756853 2.570884 2.926654 3.497490 1.541430 7 H 2.667784 2.890089 3.447534 3.782386 2.144747 8 H 3.797652 3.498770 3.846634 4.307186 2.166773 9 C 3.179753 3.071693 2.895033 4.137949 2.627193 10 H 2.622454 2.709243 2.372198 3.786584 2.851455 11 C 4.379782 4.488072 4.366378 5.568162 3.957925 12 H 4.307324 4.665273 4.711156 5.732493 4.245029 13 H 5.103047 5.089743 5.049885 6.122859 4.254150 14 H 5.010459 5.116290 4.786172 6.202817 4.781652 15 C 3.494514 2.539114 2.783982 2.783217 1.525600 16 H 3.812316 2.819260 2.621814 3.191342 2.153904 17 H 4.327832 3.487779 3.802394 3.764727 2.170299 18 H 3.771653 2.757482 3.083636 2.552604 2.162245 19 O 2.716934 2.447553 3.411891 2.660934 1.513152 20 O 3.254281 2.863319 3.852461 2.532015 2.371317 21 O 3.989337 3.506738 3.036297 4.429600 2.991885 22 O 4.717503 4.340932 3.579756 5.247864 4.229164 23 H 5.593078 5.180509 4.471022 6.077582 4.870046 6 7 8 9 10 6 C 0.000000 7 H 1.097483 0.000000 8 H 1.097239 1.759386 0.000000 9 C 1.534102 2.122922 2.159978 0.000000 10 H 2.172166 2.499937 3.071905 1.096954 0.000000 11 C 2.537142 2.694597 2.765307 1.527716 2.161218 12 H 2.816066 2.520877 3.162384 2.168806 2.498747 13 H 2.771157 3.014135 2.546575 2.174298 3.077332 14 H 3.486477 3.710051 3.755828 2.167755 2.500898 15 C 2.574519 3.454891 2.688529 3.409275 3.807823 16 H 2.877258 3.897768 3.040121 3.202052 3.564664 17 H 2.781682 3.642189 2.445706 3.764056 4.406007 18 H 3.509312 4.253232 3.691813 4.383995 4.623365 19 O 2.342440 2.359212 2.667923 3.773719 4.029690 20 O 3.573475 3.643655 3.881035 4.915158 5.049065 21 O 2.371818 3.307069 2.628774 1.439994 2.054135 22 O 3.658094 4.439994 4.028788 2.337200 2.447063 23 H 4.177073 4.991131 4.318725 2.914669 3.261827 11 12 13 14 15 11 C 0.000000 12 H 1.096359 0.000000 13 H 1.096650 1.778437 0.000000 14 H 1.094113 1.770143 1.782186 0.000000 15 C 4.753360 5.298513 4.841243 5.474511 0.000000 16 H 4.575460 5.288754 4.713145 5.109787 1.092845 17 H 4.879481 5.448824 4.720064 5.672645 1.095655 18 H 5.781665 6.266836 5.918300 6.490357 1.093727 19 O 4.828760 4.858856 4.996309 5.795775 2.451682 20 O 6.084851 6.135225 6.274959 7.009492 2.827407 21 O 2.456612 3.400042 2.745477 2.720759 3.097180 22 O 2.940321 3.882405 3.430396 2.626067 4.343102 23 H 3.180657 4.218239 3.408886 2.753630 4.818215 16 17 18 19 20 16 H 0.000000 17 H 1.774872 0.000000 18 H 1.783279 1.778522 0.000000 19 O 3.409485 2.678219 2.707566 0.000000 20 O 3.848314 3.137329 2.539161 1.317910 0.000000 21 O 2.479179 3.423345 4.080541 4.364928 5.337259 22 O 3.539780 4.784874 5.208779 5.662719 6.582017 23 H 3.982106 5.080331 5.730408 6.258913 7.213696 21 22 23 21 O 0.000000 22 O 1.459432 0.000000 23 H 1.894764 0.974079 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 -1.078884 0.314075 2.158613 2 6 0 -1.159760 -0.540648 1.477142 3 1 0 -0.339896 -1.235451 1.685144 4 1 0 -2.104477 -1.055108 1.674742 5 6 0 -1.111509 -0.095282 0.018204 6 6 0 0.035993 0.884324 -0.297421 7 1 0 -0.220971 1.851112 0.153975 8 1 0 0.084068 1.047865 -1.381338 9 6 0 1.433818 0.522974 0.221213 10 1 0 1.399229 0.331397 1.300755 11 6 0 2.453853 1.620650 -0.076364 12 1 0 2.184610 2.544986 0.448149 13 1 0 2.495727 1.832793 -1.151484 14 1 0 3.449229 1.320114 0.264207 15 6 0 -1.220029 -1.264389 -0.955895 16 1 0 -0.347707 -1.913693 -0.847411 17 1 0 -1.256740 -0.904820 -1.990217 18 1 0 -2.127045 -1.841174 -0.753710 19 8 0 -2.303741 0.806577 -0.216023 20 8 0 -3.463110 0.201341 -0.053423 21 8 0 1.781560 -0.716443 -0.424158 22 8 0 2.947166 -1.257511 0.267614 23 1 0 3.573661 -1.329584 -0.474774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4705940 0.6947548 0.6298760 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 592.0699499423 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 = 592.0543761603 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.69D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 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) = -537.183366316 A.U. after 19 cycles NFock= 19 Conv=0.64D-08 -V/T= 2.0065 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36223 -19.32349 -19.32117 -19.31734 -10.36802 Alpha occ. eigenvalues -- -10.35955 -10.30643 -10.28989 -10.28708 -10.27988 Alpha occ. eigenvalues -- -1.28366 -1.22928 -1.03211 -0.98532 -0.88857 Alpha occ. eigenvalues -- -0.86350 -0.80213 -0.79945 -0.70495 -0.66222 Alpha occ. eigenvalues -- -0.63806 -0.59891 -0.59077 -0.58291 -0.57226 Alpha occ. eigenvalues -- -0.54988 -0.53118 -0.52173 -0.51222 -0.48512 Alpha occ. eigenvalues -- -0.48051 -0.47573 -0.46654 -0.46210 -0.44649 Alpha occ. eigenvalues -- -0.43582 -0.42442 -0.41078 -0.36122 -0.36051 Alpha occ. eigenvalues -- -0.35941 Alpha virt. eigenvalues -- 0.02537 0.03499 0.03700 0.03934 0.05102 Alpha virt. eigenvalues -- 0.05345 0.05654 0.06097 0.06458 0.07481 Alpha virt. eigenvalues -- 0.07561 0.07929 0.08280 0.09376 0.10397 Alpha virt. eigenvalues -- 0.10734 0.10843 0.11530 0.11652 0.12345 Alpha virt. eigenvalues -- 0.12874 0.13139 0.13309 0.13751 0.14119 Alpha virt. eigenvalues -- 0.14301 0.14811 0.15099 0.15417 0.16123 Alpha virt. eigenvalues -- 0.16564 0.17191 0.17545 0.17819 0.18189 Alpha virt. eigenvalues -- 0.18455 0.18851 0.19502 0.20005 0.20611 Alpha virt. eigenvalues -- 0.21273 0.21616 0.21942 0.22415 0.23211 Alpha virt. eigenvalues -- 0.23450 0.23773 0.24157 0.24724 0.24917 Alpha virt. eigenvalues -- 0.25503 0.25775 0.25859 0.27017 0.27113 Alpha virt. eigenvalues -- 0.27725 0.28755 0.29033 0.29260 0.29514 Alpha virt. eigenvalues -- 0.30291 0.30469 0.31163 0.31256 0.31842 Alpha virt. eigenvalues -- 0.32039 0.32820 0.33519 0.33933 0.34199 Alpha virt. eigenvalues -- 0.34435 0.35352 0.35765 0.36502 0.36977 Alpha virt. eigenvalues -- 0.37210 0.37331 0.37979 0.38359 0.38662 Alpha virt. eigenvalues -- 0.38844 0.39432 0.39814 0.40469 0.40850 Alpha virt. eigenvalues -- 0.41084 0.41636 0.41778 0.42050 0.42578 Alpha virt. eigenvalues -- 0.42906 0.43273 0.43553 0.43883 0.44400 Alpha virt. eigenvalues -- 0.44672 0.45309 0.45925 0.46127 0.46906 Alpha virt. eigenvalues -- 0.47028 0.47549 0.47949 0.48435 0.48928 Alpha virt. eigenvalues -- 0.49281 0.49441 0.50331 0.51014 0.51536 Alpha virt. eigenvalues -- 0.51984 0.52413 0.53067 0.53294 0.53869 Alpha virt. eigenvalues -- 0.54472 0.55030 0.55395 0.55957 0.56664 Alpha virt. eigenvalues -- 0.57055 0.57503 0.57950 0.58701 0.58921 Alpha virt. eigenvalues -- 0.59586 0.60042 0.61016 0.61341 0.61567 Alpha virt. eigenvalues -- 0.62367 0.63181 0.63848 0.64413 0.64706 Alpha virt. eigenvalues -- 0.65748 0.66155 0.66786 0.67628 0.68316 Alpha virt. eigenvalues -- 0.68597 0.69270 0.69805 0.70020 0.70320 Alpha virt. eigenvalues -- 0.71428 0.71897 0.73365 0.73758 0.73993 Alpha virt. eigenvalues -- 0.74694 0.75435 0.75799 0.76111 0.76647 Alpha virt. eigenvalues -- 0.77230 0.77972 0.78578 0.79139 0.80444 Alpha virt. eigenvalues -- 0.80775 0.81699 0.81797 0.82087 0.82907 Alpha virt. eigenvalues -- 0.83790 0.84423 0.84490 0.85223 0.85582 Alpha virt. eigenvalues -- 0.86620 0.87010 0.87436 0.88492 0.89007 Alpha virt. eigenvalues -- 0.89184 0.89629 0.90614 0.90885 0.91195 Alpha virt. eigenvalues -- 0.91786 0.92440 0.92726 0.92966 0.93950 Alpha virt. eigenvalues -- 0.94087 0.94495 0.95419 0.96052 0.96214 Alpha virt. eigenvalues -- 0.96767 0.97531 0.98021 0.98438 0.99000 Alpha virt. eigenvalues -- 0.99700 0.99858 1.00345 1.00533 1.01698 Alpha virt. eigenvalues -- 1.02016 1.02391 1.03378 1.04030 1.04514 Alpha virt. eigenvalues -- 1.04997 1.05376 1.05824 1.07122 1.07714 Alpha virt. eigenvalues -- 1.08208 1.08798 1.09258 1.09914 1.10568 Alpha virt. eigenvalues -- 1.10976 1.11758 1.12525 1.13398 1.13502 Alpha virt. eigenvalues -- 1.14356 1.15329 1.15807 1.16523 1.16932 Alpha virt. eigenvalues -- 1.17228 1.18216 1.18824 1.19597 1.19868 Alpha virt. eigenvalues -- 1.20346 1.21255 1.21934 1.22513 1.23310 Alpha virt. eigenvalues -- 1.24414 1.24994 1.25357 1.26128 1.26873 Alpha virt. eigenvalues -- 1.28027 1.28676 1.29786 1.30234 1.32074 Alpha virt. eigenvalues -- 1.32367 1.33073 1.33824 1.34438 1.34588 Alpha virt. eigenvalues -- 1.35510 1.36035 1.37174 1.37522 1.37954 Alpha virt. eigenvalues -- 1.38478 1.39416 1.40726 1.41552 1.41712 Alpha virt. eigenvalues -- 1.42493 1.42630 1.43350 1.44039 1.44476 Alpha virt. eigenvalues -- 1.44769 1.45707 1.46889 1.47667 1.47924 Alpha virt. eigenvalues -- 1.47994 1.50293 1.50355 1.51244 1.52838 Alpha virt. eigenvalues -- 1.53291 1.53994 1.54304 1.54600 1.55668 Alpha virt. eigenvalues -- 1.56391 1.57181 1.57834 1.58103 1.58559 Alpha virt. eigenvalues -- 1.58824 1.59481 1.60055 1.61052 1.62033 Alpha virt. eigenvalues -- 1.62190 1.63235 1.63741 1.64042 1.64353 Alpha virt. eigenvalues -- 1.64956 1.65443 1.66149 1.66689 1.67607 Alpha virt. eigenvalues -- 1.67793 1.68366 1.69562 1.70416 1.71559 Alpha virt. eigenvalues -- 1.71926 1.73005 1.73443 1.74377 1.74833 Alpha virt. eigenvalues -- 1.75236 1.76566 1.77233 1.77402 1.78695 Alpha virt. eigenvalues -- 1.79032 1.79208 1.79763 1.80944 1.81279 Alpha virt. eigenvalues -- 1.82393 1.82904 1.83688 1.84003 1.84752 Alpha virt. eigenvalues -- 1.85418 1.86548 1.87580 1.88178 1.88617 Alpha virt. eigenvalues -- 1.89923 1.90945 1.91087 1.91874 1.92432 Alpha virt. eigenvalues -- 1.93615 1.95567 1.96358 1.98239 1.98787 Alpha virt. eigenvalues -- 1.99449 2.00033 2.01071 2.01726 2.02947 Alpha virt. eigenvalues -- 2.03433 2.04696 2.04965 2.06233 2.06537 Alpha virt. eigenvalues -- 2.07107 2.07650 2.09239 2.09775 2.10031 Alpha virt. eigenvalues -- 2.10739 2.12460 2.13468 2.14956 2.15368 Alpha virt. eigenvalues -- 2.16555 2.17182 2.17659 2.18369 2.18828 Alpha virt. eigenvalues -- 2.19983 2.20450 2.20849 2.21670 2.23046 Alpha virt. eigenvalues -- 2.23799 2.24069 2.25357 2.25761 2.27628 Alpha virt. eigenvalues -- 2.28780 2.29393 2.30180 2.31100 2.32636 Alpha virt. eigenvalues -- 2.34210 2.34646 2.35550 2.36254 2.36659 Alpha virt. eigenvalues -- 2.39269 2.39438 2.40623 2.42844 2.43143 Alpha virt. eigenvalues -- 2.43948 2.45428 2.47435 2.48624 2.49101 Alpha virt. eigenvalues -- 2.51262 2.52729 2.53499 2.54123 2.54838 Alpha virt. eigenvalues -- 2.56662 2.58008 2.59290 2.60939 2.62852 Alpha virt. eigenvalues -- 2.64260 2.65314 2.66840 2.68510 2.69959 Alpha virt. eigenvalues -- 2.70693 2.71153 2.72445 2.74358 2.75052 Alpha virt. eigenvalues -- 2.76224 2.78545 2.79763 2.81863 2.83717 Alpha virt. eigenvalues -- 2.87147 2.87701 2.90792 2.93190 2.94592 Alpha virt. eigenvalues -- 2.96894 2.97118 3.00005 3.01584 3.02906 Alpha virt. eigenvalues -- 3.05417 3.07499 3.08766 3.11288 3.12815 Alpha virt. eigenvalues -- 3.13317 3.18445 3.19761 3.22570 3.23059 Alpha virt. eigenvalues -- 3.25438 3.27687 3.28217 3.28881 3.30042 Alpha virt. eigenvalues -- 3.32813 3.33110 3.33612 3.33804 3.36185 Alpha virt. eigenvalues -- 3.38297 3.39774 3.40261 3.42173 3.42971 Alpha virt. eigenvalues -- 3.44599 3.44819 3.46455 3.47608 3.49093 Alpha virt. eigenvalues -- 3.49969 3.51064 3.52310 3.53446 3.54386 Alpha virt. eigenvalues -- 3.55921 3.56920 3.57494 3.57974 3.59249 Alpha virt. eigenvalues -- 3.59434 3.60332 3.61422 3.63283 3.63539 Alpha virt. eigenvalues -- 3.64609 3.66248 3.67434 3.68405 3.69246 Alpha virt. eigenvalues -- 3.70963 3.72260 3.72944 3.74225 3.74693 Alpha virt. eigenvalues -- 3.75437 3.75807 3.77279 3.77883 3.79005 Alpha virt. eigenvalues -- 3.80051 3.81244 3.81949 3.84037 3.84616 Alpha virt. eigenvalues -- 3.85467 3.87146 3.88080 3.89675 3.90598 Alpha virt. eigenvalues -- 3.92317 3.93187 3.94547 3.95258 3.95914 Alpha virt. eigenvalues -- 3.96950 3.98139 4.00340 4.00704 4.01990 Alpha virt. eigenvalues -- 4.03636 4.04018 4.05441 4.05826 4.07114 Alpha virt. eigenvalues -- 4.07702 4.08097 4.08775 4.10312 4.12023 Alpha virt. eigenvalues -- 4.12445 4.14114 4.14596 4.16004 4.18278 Alpha virt. eigenvalues -- 4.19365 4.19741 4.21008 4.21582 4.22365 Alpha virt. eigenvalues -- 4.23318 4.26230 4.27586 4.28117 4.29930 Alpha virt. eigenvalues -- 4.32603 4.33355 4.34456 4.35914 4.37757 Alpha virt. eigenvalues -- 4.38532 4.41064 4.41685 4.43175 4.43551 Alpha virt. eigenvalues -- 4.45430 4.48015 4.49042 4.50498 4.51750 Alpha virt. eigenvalues -- 4.52563 4.53659 4.54834 4.55186 4.55888 Alpha virt. eigenvalues -- 4.57685 4.59920 4.60746 4.61775 4.62792 Alpha virt. eigenvalues -- 4.64034 4.65967 4.66411 4.66713 4.67086 Alpha virt. eigenvalues -- 4.68703 4.69079 4.71383 4.72870 4.74423 Alpha virt. eigenvalues -- 4.75433 4.75839 4.78640 4.80610 4.81960 Alpha virt. eigenvalues -- 4.83424 4.84364 4.86559 4.88703 4.89830 Alpha virt. eigenvalues -- 4.90962 4.91833 4.92867 4.94898 4.96645 Alpha virt. eigenvalues -- 4.98883 5.00340 5.01198 5.02837 5.03329 Alpha virt. eigenvalues -- 5.05171 5.06142 5.08070 5.09907 5.10606 Alpha virt. eigenvalues -- 5.10758 5.11499 5.14268 5.15724 5.16094 Alpha virt. eigenvalues -- 5.17368 5.19028 5.20600 5.21624 5.22819 Alpha virt. eigenvalues -- 5.24226 5.25447 5.26635 5.27044 5.29042 Alpha virt. eigenvalues -- 5.29550 5.31163 5.32454 5.34764 5.35320 Alpha virt. eigenvalues -- 5.38503 5.39735 5.43426 5.44657 5.46618 Alpha virt. eigenvalues -- 5.47907 5.50277 5.51139 5.52350 5.53920 Alpha virt. eigenvalues -- 5.57952 5.58797 5.59851 5.61797 5.63517 Alpha virt. eigenvalues -- 5.65677 5.72280 5.75901 5.78798 5.81677 Alpha virt. eigenvalues -- 5.81951 5.85517 5.87241 5.88892 5.90514 Alpha virt. eigenvalues -- 5.91956 5.94729 5.95705 5.97489 5.99849 Alpha virt. eigenvalues -- 6.01636 6.02074 6.05333 6.07031 6.10381 Alpha virt. eigenvalues -- 6.13671 6.18657 6.25420 6.28133 6.29411 Alpha virt. eigenvalues -- 6.31052 6.33366 6.34532 6.39090 6.43891 Alpha virt. eigenvalues -- 6.46653 6.47775 6.50155 6.51985 6.58092 Alpha virt. eigenvalues -- 6.58508 6.61600 6.63199 6.63782 6.64982 Alpha virt. eigenvalues -- 6.65869 6.69053 6.69916 6.73093 6.73558 Alpha virt. eigenvalues -- 6.75751 6.78699 6.80561 6.81702 6.83585 Alpha virt. eigenvalues -- 6.85062 6.89803 6.90096 6.93914 6.96379 Alpha virt. eigenvalues -- 6.98106 7.02036 7.05696 7.07344 7.12299 Alpha virt. eigenvalues -- 7.16093 7.17475 7.19145 7.23698 7.26509 Alpha virt. eigenvalues -- 7.32877 7.35043 7.39402 7.46851 7.50735 Alpha virt. eigenvalues -- 7.53680 7.70822 7.83515 7.87065 7.97455 Alpha virt. eigenvalues -- 8.11880 8.32953 8.38383 13.56099 14.93996 Alpha virt. eigenvalues -- 15.24483 15.73089 17.38068 17.58500 17.74574 Alpha virt. eigenvalues -- 17.82889 18.50144 19.69688 Beta occ. eigenvalues -- -19.35330 -19.32349 -19.32118 -19.30043 -10.36836 Beta occ. eigenvalues -- -10.35957 -10.30643 -10.28989 -10.28690 -10.27973 Beta occ. eigenvalues -- -1.25455 -1.22928 -1.03189 -0.96360 -0.87713 Beta occ. eigenvalues -- -0.85408 -0.80105 -0.79862 -0.70188 -0.65625 Beta occ. eigenvalues -- -0.63777 -0.59460 -0.57985 -0.57240 -0.54934 Beta occ. eigenvalues -- -0.54370 -0.52387 -0.51214 -0.50127 -0.48142 Beta occ. eigenvalues -- -0.47495 -0.47224 -0.46194 -0.45751 -0.44436 Beta occ. eigenvalues -- -0.42340 -0.42223 -0.41059 -0.36043 -0.34122 Beta virt. eigenvalues -- -0.02680 0.02537 0.03501 0.03713 0.03956 Beta virt. eigenvalues -- 0.05137 0.05363 0.05655 0.06123 0.06445 Beta virt. eigenvalues -- 0.07503 0.07618 0.07940 0.08303 0.09404 Beta virt. eigenvalues -- 0.10421 0.10753 0.10856 0.11544 0.11664 Beta virt. eigenvalues -- 0.12489 0.12885 0.13166 0.13340 0.13951 Beta virt. eigenvalues -- 0.14148 0.14326 0.14815 0.15150 0.15486 Beta virt. eigenvalues -- 0.16144 0.16683 0.17219 0.17581 0.17886 Beta virt. eigenvalues -- 0.18246 0.18616 0.18962 0.19547 0.20084 Beta virt. eigenvalues -- 0.20675 0.21308 0.21633 0.22105 0.22461 Beta virt. eigenvalues -- 0.23358 0.23790 0.24007 0.24237 0.24789 Beta virt. eigenvalues -- 0.25003 0.25706 0.25862 0.25968 0.27049 Beta virt. eigenvalues -- 0.27226 0.27826 0.28817 0.29175 0.29377 Beta virt. eigenvalues -- 0.29533 0.30326 0.30532 0.31250 0.31348 Beta virt. eigenvalues -- 0.31889 0.32160 0.32903 0.33529 0.33985 Beta virt. eigenvalues -- 0.34219 0.34488 0.35429 0.35799 0.36535 Beta virt. eigenvalues -- 0.36988 0.37234 0.37359 0.37984 0.38370 Beta virt. eigenvalues -- 0.38672 0.38847 0.39448 0.39830 0.40480 Beta virt. eigenvalues -- 0.40876 0.41117 0.41665 0.41775 0.42086 Beta virt. eigenvalues -- 0.42639 0.42915 0.43307 0.43560 0.43915 Beta virt. eigenvalues -- 0.44443 0.44666 0.45322 0.45962 0.46138 Beta virt. eigenvalues -- 0.46955 0.47043 0.47555 0.47979 0.48482 Beta virt. eigenvalues -- 0.48941 0.49303 0.49489 0.50347 0.51026 Beta virt. eigenvalues -- 0.51561 0.52000 0.52446 0.53083 0.53307 Beta virt. eigenvalues -- 0.53906 0.54489 0.55051 0.55411 0.55960 Beta virt. eigenvalues -- 0.56684 0.57070 0.57516 0.57967 0.58782 Beta virt. eigenvalues -- 0.58925 0.59596 0.60088 0.61032 0.61362 Beta virt. eigenvalues -- 0.61591 0.62392 0.63211 0.63888 0.64441 Beta virt. eigenvalues -- 0.64783 0.65755 0.66201 0.66839 0.67656 Beta virt. eigenvalues -- 0.68352 0.68695 0.69343 0.70007 0.70121 Beta virt. eigenvalues -- 0.70483 0.71462 0.72013 0.73378 0.73775 Beta virt. eigenvalues -- 0.74028 0.74719 0.75474 0.75857 0.76166 Beta virt. eigenvalues -- 0.76745 0.77298 0.77992 0.78738 0.79354 Beta virt. eigenvalues -- 0.80566 0.80894 0.81773 0.81909 0.82152 Beta virt. eigenvalues -- 0.83059 0.83884 0.84517 0.84543 0.85268 Beta virt. eigenvalues -- 0.85646 0.86707 0.87148 0.87447 0.88527 Beta virt. eigenvalues -- 0.89084 0.89219 0.89670 0.90648 0.90939 Beta virt. eigenvalues -- 0.91286 0.91841 0.92487 0.92774 0.93045 Beta virt. eigenvalues -- 0.94051 0.94146 0.94538 0.95459 0.96081 Beta virt. eigenvalues -- 0.96278 0.96800 0.97606 0.98036 0.98484 Beta virt. eigenvalues -- 0.99023 0.99752 0.99993 1.00371 1.00581 Beta virt. eigenvalues -- 1.01784 1.02089 1.02451 1.03445 1.04095 Beta virt. eigenvalues -- 1.04629 1.05033 1.05437 1.05908 1.07268 Beta virt. eigenvalues -- 1.07728 1.08268 1.08889 1.09310 1.09986 Beta virt. eigenvalues -- 1.10598 1.11034 1.11767 1.12539 1.13456 Beta virt. eigenvalues -- 1.13533 1.14388 1.15388 1.15921 1.16554 Beta virt. eigenvalues -- 1.16966 1.17247 1.18251 1.18841 1.19613 Beta virt. eigenvalues -- 1.19925 1.20434 1.21326 1.21964 1.22566 Beta virt. eigenvalues -- 1.23350 1.24469 1.25024 1.25377 1.26157 Beta virt. eigenvalues -- 1.26938 1.28042 1.28703 1.29833 1.30273 Beta virt. eigenvalues -- 1.32105 1.32405 1.33111 1.33855 1.34485 Beta virt. eigenvalues -- 1.34717 1.35534 1.36075 1.37177 1.37554 Beta virt. eigenvalues -- 1.38045 1.38505 1.39465 1.40811 1.41609 Beta virt. eigenvalues -- 1.41728 1.42544 1.42934 1.43429 1.44190 Beta virt. eigenvalues -- 1.44555 1.44812 1.45814 1.46942 1.47695 Beta virt. eigenvalues -- 1.48006 1.48048 1.50328 1.50392 1.51328 Beta virt. eigenvalues -- 1.52973 1.53335 1.54120 1.54392 1.54661 Beta virt. eigenvalues -- 1.55758 1.56455 1.57237 1.57940 1.58162 Beta virt. eigenvalues -- 1.58665 1.58866 1.59517 1.60117 1.61163 Beta virt. eigenvalues -- 1.62129 1.62248 1.63284 1.63792 1.64128 Beta virt. eigenvalues -- 1.64501 1.65007 1.65579 1.66180 1.66724 Beta virt. eigenvalues -- 1.67694 1.67824 1.68455 1.69680 1.70509 Beta virt. eigenvalues -- 1.71665 1.71968 1.73053 1.73502 1.74528 Beta virt. eigenvalues -- 1.74868 1.75326 1.76619 1.77273 1.77536 Beta virt. eigenvalues -- 1.78823 1.79075 1.79277 1.79850 1.81049 Beta virt. eigenvalues -- 1.81385 1.82517 1.82957 1.83794 1.84110 Beta virt. eigenvalues -- 1.84810 1.85474 1.86598 1.87628 1.88229 Beta virt. eigenvalues -- 1.88667 1.89954 1.91026 1.91202 1.92026 Beta virt. eigenvalues -- 1.92553 1.93746 1.95664 1.96419 1.98300 Beta virt. eigenvalues -- 1.98885 1.99499 2.00159 2.01367 2.01915 Beta virt. eigenvalues -- 2.02990 2.03635 2.04891 2.05080 2.06441 Beta virt. eigenvalues -- 2.06737 2.07318 2.07699 2.09352 2.09949 Beta virt. eigenvalues -- 2.10341 2.11174 2.12609 2.13572 2.15348 Beta virt. eigenvalues -- 2.15682 2.16790 2.17366 2.18128 2.18624 Beta virt. eigenvalues -- 2.19142 2.20549 2.20742 2.20992 2.22100 Beta virt. eigenvalues -- 2.23482 2.24159 2.24449 2.25601 2.26297 Beta virt. eigenvalues -- 2.27913 2.29105 2.29650 2.30223 2.31636 Beta virt. eigenvalues -- 2.32724 2.34409 2.34707 2.35756 2.36412 Beta virt. eigenvalues -- 2.36791 2.39560 2.39717 2.40742 2.43040 Beta virt. eigenvalues -- 2.43242 2.44190 2.45516 2.47705 2.48764 Beta virt. eigenvalues -- 2.49245 2.51364 2.52994 2.53690 2.54277 Beta virt. eigenvalues -- 2.55036 2.56918 2.58233 2.59573 2.61105 Beta virt. eigenvalues -- 2.63110 2.64837 2.65544 2.67051 2.68769 Beta virt. eigenvalues -- 2.70275 2.70914 2.71571 2.72613 2.74483 Beta virt. eigenvalues -- 2.75312 2.76271 2.78725 2.79917 2.82094 Beta virt. eigenvalues -- 2.83785 2.87270 2.87767 2.91137 2.93403 Beta virt. eigenvalues -- 2.94712 2.96922 2.97362 3.00360 3.01664 Beta virt. eigenvalues -- 3.03052 3.05636 3.07621 3.09154 3.11441 Beta virt. eigenvalues -- 3.12894 3.13712 3.18518 3.19823 3.22804 Beta virt. eigenvalues -- 3.23539 3.25653 3.27816 3.28840 3.29278 Beta virt. eigenvalues -- 3.30105 3.32983 3.33244 3.33693 3.34084 Beta virt. eigenvalues -- 3.36323 3.38428 3.39922 3.40321 3.42340 Beta virt. eigenvalues -- 3.43170 3.44653 3.45003 3.46637 3.47750 Beta virt. eigenvalues -- 3.49122 3.50001 3.51175 3.52340 3.53595 Beta virt. eigenvalues -- 3.54488 3.55957 3.56957 3.57524 3.58018 Beta virt. eigenvalues -- 3.59325 3.59527 3.60395 3.61436 3.63318 Beta virt. eigenvalues -- 3.63557 3.64724 3.66302 3.67475 3.68431 Beta virt. eigenvalues -- 3.69277 3.70992 3.72283 3.72989 3.74295 Beta virt. eigenvalues -- 3.74723 3.75458 3.75851 3.77402 3.77944 Beta virt. eigenvalues -- 3.79053 3.80084 3.81294 3.81997 3.84074 Beta virt. eigenvalues -- 3.84664 3.85531 3.87214 3.88131 3.89726 Beta virt. eigenvalues -- 3.90630 3.92335 3.93237 3.94627 3.95304 Beta virt. eigenvalues -- 3.95952 3.96995 3.98235 4.00398 4.00822 Beta virt. eigenvalues -- 4.02029 4.03743 4.04081 4.05469 4.05873 Beta virt. eigenvalues -- 4.07224 4.07758 4.08170 4.08857 4.10346 Beta virt. eigenvalues -- 4.12095 4.12501 4.14176 4.14639 4.16034 Beta virt. eigenvalues -- 4.18441 4.19443 4.19851 4.21098 4.21621 Beta virt. eigenvalues -- 4.22421 4.23368 4.26281 4.27604 4.28184 Beta virt. eigenvalues -- 4.30102 4.32642 4.33408 4.34594 4.36151 Beta virt. eigenvalues -- 4.37781 4.38595 4.41713 4.41755 4.43404 Beta virt. eigenvalues -- 4.43877 4.45614 4.48075 4.49097 4.50572 Beta virt. eigenvalues -- 4.51947 4.52628 4.53794 4.55231 4.55463 Beta virt. eigenvalues -- 4.56120 4.57788 4.60377 4.60760 4.61852 Beta virt. eigenvalues -- 4.62912 4.64284 4.66081 4.66586 4.66940 Beta virt. eigenvalues -- 4.68248 4.68966 4.69139 4.71830 4.72972 Beta virt. eigenvalues -- 4.74614 4.75590 4.76602 4.78840 4.80889 Beta virt. eigenvalues -- 4.82290 4.83518 4.84548 4.86942 4.89049 Beta virt. eigenvalues -- 4.89908 4.91058 4.91937 4.92907 4.95443 Beta virt. eigenvalues -- 4.96854 4.98903 5.00415 5.01255 5.02943 Beta virt. eigenvalues -- 5.03359 5.05257 5.06266 5.08117 5.10000 Beta virt. eigenvalues -- 5.10638 5.10808 5.11523 5.14317 5.15764 Beta virt. eigenvalues -- 5.16195 5.17405 5.19057 5.20646 5.21758 Beta virt. eigenvalues -- 5.22846 5.24307 5.25511 5.26695 5.27155 Beta virt. eigenvalues -- 5.29056 5.29586 5.31204 5.32523 5.34793 Beta virt. eigenvalues -- 5.35367 5.38530 5.39752 5.43452 5.44678 Beta virt. eigenvalues -- 5.46676 5.47981 5.50325 5.51182 5.52389 Beta virt. eigenvalues -- 5.53999 5.57997 5.58835 5.59893 5.61838 Beta virt. eigenvalues -- 5.63726 5.65701 5.72585 5.76406 5.78874 Beta virt. eigenvalues -- 5.81754 5.82244 5.85568 5.87362 5.89240 Beta virt. eigenvalues -- 5.90563 5.92209 5.94796 5.95830 5.97599 Beta virt. eigenvalues -- 6.00413 6.01998 6.02558 6.06863 6.07331 Beta virt. eigenvalues -- 6.10863 6.14324 6.18705 6.27834 6.29703 Beta virt. eigenvalues -- 6.31229 6.33017 6.34617 6.35465 6.40070 Beta virt. eigenvalues -- 6.44033 6.46786 6.48631 6.50862 6.54731 Beta virt. eigenvalues -- 6.58211 6.58751 6.62912 6.63970 6.64902 Beta virt. eigenvalues -- 6.65830 6.67451 6.69399 6.70385 6.73388 Beta virt. eigenvalues -- 6.73939 6.76466 6.79252 6.81751 6.83974 Beta virt. eigenvalues -- 6.86132 6.89331 6.89837 6.91501 6.93982 Beta virt. eigenvalues -- 6.98209 7.01123 7.02079 7.07063 7.08056 Beta virt. eigenvalues -- 7.12343 7.17163 7.20235 7.21094 7.24578 Beta virt. eigenvalues -- 7.26695 7.34113 7.36718 7.40973 7.47013 Beta virt. eigenvalues -- 7.53398 7.54021 7.70829 7.84543 7.87191 Beta virt. eigenvalues -- 7.98677 8.11892 8.32956 8.39377 13.58936 Beta virt. eigenvalues -- 14.94017 15.25817 15.73126 17.38078 17.58505 Beta virt. eigenvalues -- 17.74604 17.82887 18.50151 19.69713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.405110 0.439752 -0.024971 -0.019623 -0.075317 -0.052032 2 C 0.439752 6.842552 0.269463 0.570448 -0.818718 -0.015231 3 H -0.024971 0.269463 0.418356 -0.038336 0.058255 0.010417 4 H -0.019623 0.570448 -0.038336 0.513625 -0.197028 0.044150 5 C -0.075317 -0.818718 0.058255 -0.197028 7.800088 -0.551159 6 C -0.052032 -0.015231 0.010417 0.044150 -0.551159 6.709029 7 H -0.019181 -0.070206 0.003728 -0.005224 -0.072748 0.477147 8 H 0.002005 0.075949 0.006346 0.010494 -0.175369 0.383647 9 C 0.006562 -0.011712 -0.016670 -0.007572 -0.044646 -0.190452 10 H -0.000449 0.015883 -0.011884 0.010661 0.005775 -0.087576 11 C 0.001811 -0.007603 0.001715 -0.002300 -0.038393 0.048337 12 H 0.000611 0.001073 0.000457 -0.000185 -0.001921 -0.020437 13 H 0.001317 0.002467 -0.000639 -0.000302 0.001523 -0.021942 14 H -0.000387 -0.001535 0.000159 -0.000077 0.003942 0.002651 15 C 0.020975 -0.104561 -0.014567 -0.081451 -0.614705 -0.240544 16 H -0.001094 -0.004015 0.003028 0.000468 0.049596 -0.003615 17 H 0.001734 -0.006527 -0.000596 -0.006482 -0.119572 -0.054388 18 H 0.000566 -0.047664 -0.003736 -0.014623 -0.101994 0.000492 19 O 0.024264 0.121208 -0.002056 0.018956 -0.506657 -0.025136 20 O 0.008365 0.085394 0.003353 -0.010762 -0.243896 -0.013112 21 O -0.001866 0.010682 0.007098 0.000873 -0.048887 0.034869 22 O -0.001231 -0.009644 0.004980 0.000729 0.007822 -0.022171 23 H 0.000050 0.000474 -0.000153 0.000011 0.002025 0.001760 7 8 9 10 11 12 1 H -0.019181 0.002005 0.006562 -0.000449 0.001811 0.000611 2 C -0.070206 0.075949 -0.011712 0.015883 -0.007603 0.001073 3 H 0.003728 0.006346 -0.016670 -0.011884 0.001715 0.000457 4 H -0.005224 0.010494 -0.007572 0.010661 -0.002300 -0.000185 5 C -0.072748 -0.175369 -0.044646 0.005775 -0.038393 -0.001921 6 C 0.477147 0.383647 -0.190452 -0.087576 0.048337 -0.020437 7 H 0.499826 -0.094429 -0.030240 -0.017883 0.019035 -0.000634 8 H -0.094429 0.782882 -0.072540 0.043822 -0.060987 -0.013553 9 C -0.030240 -0.072540 5.672059 0.416824 -0.345331 0.001355 10 H -0.017883 0.043822 0.416824 0.610818 -0.118113 -0.012133 11 C 0.019035 -0.060987 -0.345331 -0.118113 6.376495 0.437105 12 H -0.000634 -0.013553 0.001355 -0.012133 0.437105 0.362781 13 H -0.007805 -0.018214 -0.012805 -0.015388 0.379470 0.002794 14 H 0.003466 -0.002496 -0.048383 -0.007298 0.437506 0.006218 15 C 0.033165 -0.139698 0.023890 -0.008949 0.007598 0.001613 16 H 0.002029 0.008709 -0.010681 0.001074 -0.000607 0.000035 17 H 0.003658 -0.037503 0.003784 -0.001488 -0.000205 0.000245 18 H 0.001470 -0.010022 0.005732 -0.000413 0.001336 0.000002 19 O 0.021189 -0.002090 0.003309 0.002184 0.000343 0.000300 20 O -0.004619 0.000746 -0.001323 0.000144 -0.000632 -0.000113 21 O 0.001981 -0.025681 -0.068443 -0.030486 0.077535 -0.002375 22 O 0.000382 -0.006463 -0.008246 -0.021122 -0.034468 -0.001911 23 H 0.000456 -0.000192 -0.036301 0.006093 0.017247 -0.001415 13 14 15 16 17 18 1 H 0.001317 -0.000387 0.020975 -0.001094 0.001734 0.000566 2 C 0.002467 -0.001535 -0.104561 -0.004015 -0.006527 -0.047664 3 H -0.000639 0.000159 -0.014567 0.003028 -0.000596 -0.003736 4 H -0.000302 -0.000077 -0.081451 0.000468 -0.006482 -0.014623 5 C 0.001523 0.003942 -0.614705 0.049596 -0.119572 -0.101994 6 C -0.021942 0.002651 -0.240544 -0.003615 -0.054388 0.000492 7 H -0.007805 0.003466 0.033165 0.002029 0.003658 0.001470 8 H -0.018214 -0.002496 -0.139698 0.008709 -0.037503 -0.010022 9 C -0.012805 -0.048383 0.023890 -0.010681 0.003784 0.005732 10 H -0.015388 -0.007298 -0.008949 0.001074 -0.001488 -0.000413 11 C 0.379470 0.437506 0.007598 -0.000607 -0.000205 0.001336 12 H 0.002794 0.006218 0.001613 0.000035 0.000245 0.000002 13 H 0.430799 -0.020598 0.001254 -0.000150 0.000062 0.000106 14 H -0.020598 0.364990 -0.000899 -0.000055 0.000102 0.000044 15 C 0.001254 -0.000899 7.027101 0.261090 0.526135 0.515285 16 H -0.000150 -0.000055 0.261090 0.338016 -0.019887 -0.012663 17 H 0.000062 0.000102 0.526135 -0.019887 0.397551 0.018228 18 H 0.000106 0.000044 0.515285 -0.012663 0.018228 0.374344 19 O 0.000417 -0.000244 0.121842 -0.000159 0.025910 0.006464 20 O -0.000137 -0.000022 0.059989 0.000395 0.009623 0.008591 21 O 0.021302 -0.006356 0.017705 -0.000083 0.002796 -0.001193 22 O 0.002203 -0.012328 0.000090 0.003481 0.000050 0.000059 23 H 0.001564 0.004878 0.001352 0.000413 -0.000019 0.000060 19 20 21 22 23 1 H 0.024264 0.008365 -0.001866 -0.001231 0.000050 2 C 0.121208 0.085394 0.010682 -0.009644 0.000474 3 H -0.002056 0.003353 0.007098 0.004980 -0.000153 4 H 0.018956 -0.010762 0.000873 0.000729 0.000011 5 C -0.506657 -0.243896 -0.048887 0.007822 0.002025 6 C -0.025136 -0.013112 0.034869 -0.022171 0.001760 7 H 0.021189 -0.004619 0.001981 0.000382 0.000456 8 H -0.002090 0.000746 -0.025681 -0.006463 -0.000192 9 C 0.003309 -0.001323 -0.068443 -0.008246 -0.036301 10 H 0.002184 0.000144 -0.030486 -0.021122 0.006093 11 C 0.000343 -0.000632 0.077535 -0.034468 0.017247 12 H 0.000300 -0.000113 -0.002375 -0.001911 -0.001415 13 H 0.000417 -0.000137 0.021302 0.002203 0.001564 14 H -0.000244 -0.000022 -0.006356 -0.012328 0.004878 15 C 0.121842 0.059989 0.017705 0.000090 0.001352 16 H -0.000159 0.000395 -0.000083 0.003481 0.000413 17 H 0.025910 0.009623 0.002796 0.000050 -0.000019 18 H 0.006464 0.008591 -0.001193 0.000059 0.000060 19 O 8.750248 -0.248048 0.006690 0.000366 -0.000033 20 O -0.248048 8.771292 -0.000043 -0.000097 0.000007 21 O 0.006690 -0.000043 8.638753 -0.197671 0.055244 22 O 0.000366 -0.000097 -0.197671 8.479345 0.168443 23 H -0.000033 0.000007 0.055244 0.168443 0.592517 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003741 -0.008147 -0.003043 0.000844 0.000220 0.002453 2 C -0.008147 -0.069704 0.022119 -0.021323 0.077635 -0.005363 3 H -0.003043 0.022119 -0.004323 0.006581 -0.010212 0.001545 4 H 0.000844 -0.021323 0.006581 -0.013218 0.015879 -0.002351 5 C 0.000220 0.077635 -0.010212 0.015879 -0.113066 -0.027871 6 C 0.002453 -0.005363 0.001545 -0.002351 -0.027871 0.059634 7 H 0.000249 0.004856 -0.001149 0.000702 -0.002646 -0.006709 8 H -0.001528 -0.008968 0.002317 -0.001225 -0.028486 0.006720 9 C 0.002029 0.003389 -0.002054 0.000613 -0.012638 -0.008273 10 H 0.001175 -0.002515 -0.000365 -0.000278 -0.005149 -0.006648 11 C 0.000308 0.000217 -0.000805 0.000242 0.002029 0.002955 12 H 0.000108 -0.000004 -0.000224 0.000069 -0.000595 -0.003042 13 H -0.000027 -0.000298 -0.000006 -0.000006 0.000283 0.000061 14 H 0.000039 0.000111 -0.000049 0.000015 0.000003 0.000288 15 C 0.002330 0.035132 -0.009804 0.010816 0.057361 -0.017590 16 H -0.000080 -0.007334 -0.000262 -0.000958 -0.003182 -0.003134 17 H 0.000086 0.004180 -0.000382 0.000678 0.004388 0.001183 18 H 0.000203 0.006241 -0.000656 0.001727 0.005342 -0.000587 19 O 0.004160 -0.031009 -0.001311 -0.003197 0.024961 0.036103 20 O -0.004137 -0.001622 0.002067 0.000361 0.004538 -0.009233 21 O -0.000284 0.000047 0.000436 0.000036 0.000496 0.000589 22 O 0.000037 0.000388 0.000017 0.000010 -0.000208 0.000559 23 H -0.000009 -0.000074 0.000031 -0.000011 0.000008 -0.000048 7 8 9 10 11 12 1 H 0.000249 -0.001528 0.002029 0.001175 0.000308 0.000108 2 C 0.004856 -0.008968 0.003389 -0.002515 0.000217 -0.000004 3 H -0.001149 0.002317 -0.002054 -0.000365 -0.000805 -0.000224 4 H 0.000702 -0.001225 0.000613 -0.000278 0.000242 0.000069 5 C -0.002646 -0.028486 -0.012638 -0.005149 0.002029 -0.000595 6 C -0.006709 0.006720 -0.008273 -0.006648 0.002955 -0.003042 7 H 0.007828 -0.008704 0.002641 0.003854 -0.000020 0.001817 8 H -0.008704 0.030551 0.006868 -0.004847 -0.004385 -0.003456 9 C 0.002641 0.006868 0.004568 0.000036 -0.000333 0.001768 10 H 0.003854 -0.004847 0.000036 0.008930 0.001981 0.002263 11 C -0.000020 -0.004385 -0.000333 0.001981 -0.000764 0.000258 12 H 0.001817 -0.003456 0.001768 0.002263 0.000258 0.001936 13 H -0.000902 0.000752 0.000705 0.000050 -0.000244 -0.000474 14 H -0.000033 -0.000014 0.000084 -0.000556 -0.000100 -0.000192 15 C -0.003377 0.008760 -0.003608 0.002466 -0.000598 -0.000084 16 H 0.000496 -0.003485 0.000416 0.000668 0.000242 0.000050 17 H -0.000220 0.002298 -0.000655 0.000079 -0.000267 -0.000023 18 H -0.000340 0.001322 -0.000237 -0.000030 -0.000032 -0.000023 19 O -0.000026 0.003515 0.002398 0.000834 0.000035 0.000164 20 O 0.000631 0.000346 -0.000134 -0.000062 -0.000091 -0.000017 21 O -0.000521 0.001758 -0.000107 -0.000661 -0.000186 -0.000124 22 O -0.000114 0.000432 -0.000115 -0.000451 -0.000210 -0.000084 23 H -0.000034 0.000170 0.000152 -0.000194 -0.000078 -0.000041 13 14 15 16 17 18 1 H -0.000027 0.000039 0.002330 -0.000080 0.000086 0.000203 2 C -0.000298 0.000111 0.035132 -0.007334 0.004180 0.006241 3 H -0.000006 -0.000049 -0.009804 -0.000262 -0.000382 -0.000656 4 H -0.000006 0.000015 0.010816 -0.000958 0.000678 0.001727 5 C 0.000283 0.000003 0.057361 -0.003182 0.004388 0.005342 6 C 0.000061 0.000288 -0.017590 -0.003134 0.001183 -0.000587 7 H -0.000902 -0.000033 -0.003377 0.000496 -0.000220 -0.000340 8 H 0.000752 -0.000014 0.008760 -0.003485 0.002298 0.001322 9 C 0.000705 0.000084 -0.003608 0.000416 -0.000655 -0.000237 10 H 0.000050 -0.000556 0.002466 0.000668 0.000079 -0.000030 11 C -0.000244 -0.000100 -0.000598 0.000242 -0.000267 -0.000032 12 H -0.000474 -0.000192 -0.000084 0.000050 -0.000023 -0.000023 13 H 0.000394 -0.000117 -0.000081 -0.000017 0.000001 0.000003 14 H -0.000117 0.000547 -0.000056 0.000020 -0.000013 -0.000006 15 C -0.000081 -0.000056 -0.048865 0.016233 -0.010541 -0.010987 16 H -0.000017 0.000020 0.016233 -0.005183 0.001707 0.003497 17 H 0.000001 -0.000013 -0.010541 0.001707 0.000495 -0.001470 18 H 0.000003 -0.000006 -0.010987 0.003497 -0.001470 -0.004765 19 O -0.000037 0.000011 -0.032093 -0.000339 -0.000282 -0.002079 20 O -0.000021 -0.000004 0.004364 0.001892 -0.002560 -0.000570 21 O -0.000011 -0.000027 -0.001463 -0.000452 0.000085 0.000009 22 O 0.000010 0.000047 -0.000403 -0.000030 -0.000059 -0.000017 23 H 0.000013 -0.000001 -0.000001 -0.000025 -0.000001 0.000006 19 20 21 22 23 1 H 0.004160 -0.004137 -0.000284 0.000037 -0.000009 2 C -0.031009 -0.001622 0.000047 0.000388 -0.000074 3 H -0.001311 0.002067 0.000436 0.000017 0.000031 4 H -0.003197 0.000361 0.000036 0.000010 -0.000011 5 C 0.024961 0.004538 0.000496 -0.000208 0.000008 6 C 0.036103 -0.009233 0.000589 0.000559 -0.000048 7 H -0.000026 0.000631 -0.000521 -0.000114 -0.000034 8 H 0.003515 0.000346 0.001758 0.000432 0.000170 9 C 0.002398 -0.000134 -0.000107 -0.000115 0.000152 10 H 0.000834 -0.000062 -0.000661 -0.000451 -0.000194 11 C 0.000035 -0.000091 -0.000186 -0.000210 -0.000078 12 H 0.000164 -0.000017 -0.000124 -0.000084 -0.000041 13 H -0.000037 -0.000021 -0.000011 0.000010 0.000013 14 H 0.000011 -0.000004 -0.000027 0.000047 -0.000001 15 C -0.032093 0.004364 -0.001463 -0.000403 -0.000001 16 H -0.000339 0.001892 -0.000452 -0.000030 -0.000025 17 H -0.000282 -0.002560 0.000085 -0.000059 -0.000001 18 H -0.002079 -0.000570 0.000009 -0.000017 0.000006 19 O 0.453877 -0.165837 -0.000028 -0.000002 0.000002 20 O -0.165837 0.883867 -0.000154 -0.000003 -0.000003 21 O -0.000028 -0.000154 0.000453 0.000053 -0.000045 22 O -0.000002 -0.000003 0.000053 -0.000051 0.000147 23 H 0.000002 -0.000003 -0.000045 0.000147 0.000030 Mulliken charges and spin densities: 1 2 1 H 0.283029 0.000727 2 C -1.337930 -0.002046 3 H 0.326251 0.000467 4 H 0.213549 -0.003995 5 C 1.681983 -0.010909 6 C -0.414703 0.021242 7 H 0.255438 -0.001719 8 H 0.344639 0.000712 9 C 0.771830 -0.002485 10 H 0.219901 0.000581 11 C -1.196894 0.000153 12 H 0.240087 0.000048 13 H 0.252702 0.000031 14 H 0.276721 -0.000002 15 C -1.413711 -0.002090 16 H 0.384673 0.000742 17 H 0.256788 -0.001291 18 H 0.259529 -0.003450 19 O -0.319265 0.289820 20 O -0.425093 0.713621 21 O -0.492443 -0.000100 22 O -0.352600 -0.000048 23 H 0.185520 -0.000008 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.515100 -0.004847 5 C 1.681983 -0.010909 6 C 0.185374 0.020234 9 C 0.991731 -0.001904 11 C -0.427385 0.000231 15 C -0.512721 -0.006089 19 O -0.319265 0.289820 20 O -0.425093 0.713621 21 O -0.492443 -0.000100 22 O -0.167079 -0.000056 Electronic spatial extent (au): = 1864.3817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5742 Y= 0.3639 Z= -0.1595 Tot= 3.5962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0420 YY= -61.1465 ZZ= -59.5635 XY= 3.6851 XZ= -3.9052 YZ= 1.7150 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4580 YY= 1.4375 ZZ= 3.0205 XY= 3.6851 XZ= -3.9052 YZ= 1.7150 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 75.5946 YYY= -2.1687 ZZZ= -2.7128 XYY= 2.4852 XXY= -16.7596 XXZ= -11.4151 XZZ= -1.9630 YZZ= -0.4989 YYZ= -1.1756 XYZ= 4.5639 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1585.4854 YYYY= -450.2363 ZZZZ= -259.6973 XXXY= -47.6095 XXXZ= -57.6768 YYYX= -26.0052 YYYZ= 7.4834 ZZZX= 0.0955 ZZZY= -0.9685 XXYY= -332.1123 XXZZ= -301.9211 YYZZ= -117.7568 XXYZ= 22.1884 YYXZ= -8.5262 ZZXY= -9.6084 N-N= 5.920543761603D+02 E-N=-2.441810150796D+03 KE= 5.337105471476D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00020 -0.88746 -0.31667 -0.29602 2 C(13) 0.00262 2.95045 1.05279 0.98416 3 H(1) -0.00035 -1.58101 -0.56414 -0.52737 4 H(1) -0.00020 -0.87471 -0.31212 -0.29177 5 C(13) -0.00888 -9.98302 -3.56219 -3.32998 6 C(13) -0.00116 -1.30380 -0.46523 -0.43490 7 H(1) -0.00020 -0.89727 -0.32017 -0.29930 8 H(1) -0.00001 -0.02639 -0.00942 -0.00880 9 C(13) -0.00080 -0.89556 -0.31956 -0.29873 10 H(1) 0.00006 0.28824 0.10285 0.09615 11 C(13) -0.00004 -0.04978 -0.01776 -0.01661 12 H(1) 0.00000 0.00624 0.00223 0.00208 13 H(1) 0.00000 -0.00288 -0.00103 -0.00096 14 H(1) -0.00002 -0.07707 -0.02750 -0.02571 15 C(13) 0.00184 2.07306 0.73972 0.69150 16 H(1) -0.00044 -1.96603 -0.70153 -0.65580 17 H(1) -0.00022 -0.98338 -0.35090 -0.32802 18 H(1) -0.00012 -0.54986 -0.19620 -0.18341 19 O(17) 0.03919 -23.75784 -8.47739 -7.92476 20 O(17) 0.03888 -23.56790 -8.40961 -7.86140 21 O(17) 0.00005 -0.03137 -0.01119 -0.01046 22 O(17) -0.00003 0.02060 0.00735 0.00687 23 H(1) 0.00000 0.00071 0.00025 0.00024 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000333 -0.004783 0.004450 2 Atom -0.003805 -0.004002 0.007807 3 Atom 0.002126 -0.000911 -0.001215 4 Atom -0.001594 -0.000283 0.001877 5 Atom 0.008782 -0.003455 -0.005327 6 Atom 0.009427 -0.005054 -0.004373 7 Atom 0.007822 -0.002687 -0.005135 8 Atom 0.006243 -0.003861 -0.002382 9 Atom 0.002139 -0.001033 -0.001106 10 Atom 0.002597 -0.001448 -0.001149 11 Atom 0.001576 -0.000796 -0.000780 12 Atom 0.001311 -0.000517 -0.000794 13 Atom 0.001362 -0.000652 -0.000710 14 Atom 0.001021 -0.000511 -0.000510 15 Atom -0.003289 0.012052 -0.008763 16 Atom 0.002145 0.000984 -0.003129 17 Atom -0.000109 -0.001322 0.001431 18 Atom -0.002018 0.009211 -0.007193 19 Atom -0.810933 -0.657472 1.468406 20 Atom -1.524904 -1.209989 2.734893 21 Atom 0.002080 -0.000977 -0.001104 22 Atom 0.001112 -0.000602 -0.000509 23 Atom 0.000817 -0.000364 -0.000454 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000611 0.006953 -0.000556 2 Atom -0.001953 0.002444 -0.015007 3 Atom -0.003483 0.002755 -0.002319 4 Atom -0.005341 0.007167 -0.009490 5 Atom -0.006309 0.001704 -0.000550 6 Atom 0.000862 -0.000295 0.000908 7 Atom 0.006601 0.001239 0.000751 8 Atom 0.001677 -0.004198 -0.000674 9 Atom 0.000331 -0.000180 0.000065 10 Atom -0.000152 0.001240 -0.000040 11 Atom 0.000380 0.000041 0.000014 12 Atom 0.000867 0.000239 0.000089 13 Atom 0.000523 -0.000391 -0.000078 14 Atom 0.000205 0.000089 0.000018 15 Atom -0.003955 -0.001593 0.011025 16 Atom -0.004277 -0.000814 0.001086 17 Atom -0.004427 -0.005760 0.005082 18 Atom -0.008069 -0.002750 0.004301 19 Atom -0.049623 0.024822 0.596192 20 Atom -0.010642 0.027246 1.107676 21 Atom -0.001009 -0.000175 0.000143 22 Atom -0.000329 0.000109 0.000063 23 Atom -0.000343 -0.000060 0.000018 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0050 -2.668 -0.952 -0.890 0.6165 0.6696 -0.4141 1 H(1) Bbb -0.0047 -2.501 -0.892 -0.834 -0.5122 0.7406 0.4349 Bcc 0.0097 5.169 1.844 1.724 0.5979 -0.0560 0.7996 Baa -0.0142 -1.910 -0.681 -0.637 0.0235 0.8275 0.5609 2 C(13) Bbb -0.0042 -0.568 -0.203 -0.190 0.9901 0.0586 -0.1279 Bcc 0.0185 2.478 0.884 0.827 0.1387 -0.5584 0.8179 Baa -0.0035 -1.857 -0.662 -0.619 0.2368 0.8080 0.5394 3 H(1) Bbb -0.0027 -1.424 -0.508 -0.475 -0.6284 -0.2960 0.7193 Bcc 0.0061 3.280 1.170 1.094 0.7409 -0.5094 0.4377 Baa -0.0089 -4.773 -1.703 -1.592 -0.2347 0.6486 0.7241 4 H(1) Bbb -0.0062 -3.285 -1.172 -1.096 0.8503 0.4979 -0.1704 Bcc 0.0151 8.059 2.875 2.688 0.4710 -0.5757 0.6683 Baa -0.0062 -0.827 -0.295 -0.276 0.4006 0.8860 -0.2334 5 C(13) Bbb -0.0055 -0.735 -0.262 -0.245 -0.0024 0.2557 0.9667 Bcc 0.0116 1.562 0.557 0.521 0.9162 -0.3868 0.1046 Baa -0.0057 -0.769 -0.275 -0.257 -0.0578 0.8246 -0.5627 6 C(13) Bbb -0.0037 -0.503 -0.179 -0.168 -0.0183 0.5627 0.8264 Bcc 0.0095 1.272 0.454 0.424 0.9982 0.0581 -0.0175 Baa -0.0059 -3.147 -1.123 -1.050 -0.4082 0.8881 -0.2112 7 H(1) Bbb -0.0052 -2.792 -0.996 -0.931 -0.1699 0.1534 0.9735 Bcc 0.0111 5.940 2.119 1.981 0.8970 0.4332 0.0883 Baa -0.0041 -2.205 -0.787 -0.735 -0.1953 0.9763 -0.0927 8 H(1) Bbb -0.0041 -2.180 -0.778 -0.727 0.3497 0.1577 0.9235 Bcc 0.0082 4.385 1.565 1.463 0.9163 0.1479 -0.3722 Baa -0.0012 -0.158 -0.056 -0.053 0.1027 -0.5950 0.7971 9 C(13) Bbb -0.0010 -0.135 -0.048 -0.045 -0.0495 0.7973 0.6016 Bcc 0.0022 0.293 0.104 0.098 0.9935 0.1013 -0.0524 Baa -0.0015 -0.813 -0.290 -0.271 -0.2900 -0.0793 0.9537 10 H(1) Bbb -0.0015 -0.775 -0.277 -0.259 0.0110 0.9962 0.0862 Bcc 0.0030 1.588 0.567 0.530 0.9570 -0.0355 0.2881 Baa -0.0009 -0.115 -0.041 -0.038 -0.1521 0.9834 -0.0990 11 C(13) Bbb -0.0008 -0.105 -0.037 -0.035 -0.0328 0.0951 0.9949 Bcc 0.0016 0.220 0.078 0.073 0.9878 0.1546 0.0178 Baa -0.0009 -0.461 -0.164 -0.154 -0.3798 0.9147 0.1381 12 H(1) Bbb -0.0008 -0.437 -0.156 -0.146 -0.0429 -0.1666 0.9851 Bcc 0.0017 0.898 0.320 0.299 0.9241 0.3682 0.1025 Baa -0.0008 -0.425 -0.152 -0.142 0.2852 -0.6529 0.7017 13 H(1) Bbb -0.0008 -0.407 -0.145 -0.136 -0.0504 0.7209 0.6912 Bcc 0.0016 0.832 0.297 0.278 0.9572 0.2325 -0.1727 Baa -0.0005 -0.288 -0.103 -0.096 -0.1125 0.9637 -0.2421 14 H(1) Bbb -0.0005 -0.274 -0.098 -0.092 -0.0872 0.2331 0.9685 Bcc 0.0011 0.562 0.201 0.187 0.9898 0.1301 0.0578 Baa -0.0135 -1.814 -0.647 -0.605 -0.0107 -0.3973 0.9176 15 C(13) Bbb -0.0042 -0.558 -0.199 -0.186 0.9799 0.1787 0.0888 Bcc 0.0177 2.372 0.846 0.791 -0.1993 0.9001 0.3874 Baa -0.0034 -1.833 -0.654 -0.611 -0.1509 -0.3711 0.9162 16 H(1) Bbb -0.0026 -1.407 -0.502 -0.469 0.6527 0.6587 0.3743 Bcc 0.0061 3.240 1.156 1.081 0.7424 -0.6545 -0.1429 Baa -0.0052 -2.781 -0.992 -0.928 0.1640 0.8470 -0.5057 17 H(1) Bbb -0.0051 -2.746 -0.980 -0.916 0.8050 0.1813 0.5648 Bcc 0.0104 5.528 1.972 1.844 -0.5701 0.4997 0.6521 Baa -0.0085 -4.516 -1.611 -1.506 0.2723 -0.1083 0.9561 18 H(1) Bbb -0.0061 -3.281 -1.171 -1.094 0.8477 0.4971 -0.1851 Bcc 0.0146 7.797 2.782 2.601 -0.4553 0.8609 0.2272 Baa -0.8664 62.693 22.371 20.912 0.6997 0.6904 -0.1837 19 O(17) Bbb -0.7578 54.836 19.567 18.291 0.7144 -0.6778 0.1736 Bcc 1.6242 -117.529 -41.937 -39.203 0.0047 0.2527 0.9675 Baa -1.5337 110.979 39.600 37.019 0.8924 0.4354 -0.1187 20 O(17) Bbb -1.4910 107.890 38.498 35.988 -0.4513 0.8639 -0.2235 Bcc 3.0248 -218.869 -78.098 -73.007 0.0052 0.2530 0.9674 Baa -0.0013 0.095 0.034 0.032 0.2427 0.8859 -0.3954 21 O(17) Bbb -0.0011 0.078 0.028 0.026 0.1669 0.3633 0.9166 Bcc 0.0024 -0.173 -0.062 -0.058 0.9556 -0.2885 -0.0596 Baa -0.0007 0.051 0.018 0.017 0.1868 0.8958 -0.4033 22 O(17) Bbb -0.0005 0.035 0.012 0.012 0.0214 0.4067 0.9133 Bcc 0.0012 -0.085 -0.030 -0.028 0.9822 -0.1793 0.0568 Baa -0.0005 -0.245 -0.087 -0.082 -0.1428 -0.6598 0.7377 23 H(1) Bbb -0.0005 -0.242 -0.087 -0.081 0.2221 0.7050 0.6735 Bcc 0.0009 0.487 0.174 0.162 0.9645 -0.2600 -0.0458 --------------------------------------------------------------------------------- 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 -0.000029348 -0.002560146 -0.002980264 2 6 0.000462806 0.000450965 -0.001055289 3 1 -0.002295986 0.002277017 -0.001393904 4 1 0.003032724 0.001689231 -0.001308383 5 6 -0.004862507 0.002984076 -0.000506926 6 6 0.000861627 -0.000453360 0.000911812 7 1 0.000728880 -0.003454733 -0.001163944 8 1 -0.000006809 -0.000999751 0.003340117 9 6 0.000268739 -0.004309507 -0.003212247 10 1 -0.000241183 0.000865745 -0.002872768 11 6 -0.000754749 -0.000443679 0.000115363 12 1 0.000461280 -0.003706917 -0.001799581 13 1 -0.000646005 -0.001191546 0.003734467 14 1 -0.003670004 0.000540793 -0.001115588 15 6 0.000370928 0.001035778 0.000571659 16 1 -0.002632489 0.002488349 0.000194776 17 1 0.000235001 -0.000659972 0.003887601 18 1 0.002948384 0.002235972 -0.000122968 19 8 -0.010610051 -0.013600999 0.003522142 20 8 0.019553143 0.008385368 -0.002229285 21 8 0.011103277 0.001087317 0.011084932 22 8 -0.006551383 0.005753903 -0.016343470 23 1 -0.007726276 0.001586099 0.008741746 ------------------------------------------------------------------- Cartesian Forces: Max 0.019553143 RMS 0.005008932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021326927 RMS 0.003744492 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 0.00230 0.00315 0.00399 0.00420 Eigenvalues --- 0.00427 0.00509 0.01163 0.03037 0.03439 Eigenvalues --- 0.04244 0.04701 0.04872 0.05576 0.05582 Eigenvalues --- 0.05670 0.05673 0.05762 0.05764 0.06329 Eigenvalues --- 0.07128 0.07430 0.09057 0.12735 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16286 Eigenvalues --- 0.16458 0.17212 0.19649 0.22016 0.25000 Eigenvalues --- 0.25000 0.28393 0.29048 0.29635 0.29780 Eigenvalues --- 0.29833 0.31036 0.33962 0.33989 0.34021 Eigenvalues --- 0.34055 0.34088 0.34114 0.34167 0.34284 Eigenvalues --- 0.34342 0.34386 0.34387 0.34486 0.37036 Eigenvalues --- 0.39586 0.52552 0.62455 RFO step: Lambda=-4.16977375D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03819068 RMS(Int)= 0.00101911 Iteration 2 RMS(Cart)= 0.00090517 RMS(Int)= 0.00001138 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00001137 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07138 -0.00385 0.00000 -0.01115 -0.01115 2.06023 R2 2.06853 -0.00343 0.00000 -0.00989 -0.00989 2.05865 R3 2.06682 -0.00365 0.00000 -0.01049 -0.01049 2.05633 R4 2.88403 -0.00702 0.00000 -0.02325 -0.02325 2.86079 R5 2.91288 -0.00789 0.00000 -0.02738 -0.02738 2.88550 R6 2.88297 -0.00687 0.00000 -0.02270 -0.02270 2.86027 R7 2.85944 -0.01036 0.00000 -0.03292 -0.03292 2.82652 R8 2.07394 -0.00369 0.00000 -0.01074 -0.01074 2.06320 R9 2.07348 -0.00345 0.00000 -0.01002 -0.01002 2.06346 R10 2.89903 -0.00767 0.00000 -0.02605 -0.02605 2.87299 R11 2.07294 -0.00297 0.00000 -0.00863 -0.00863 2.06432 R12 2.88696 -0.00671 0.00000 -0.02233 -0.02233 2.86464 R13 2.72119 -0.00958 0.00000 -0.02395 -0.02395 2.69724 R14 2.07182 -0.00410 0.00000 -0.01188 -0.01188 2.05994 R15 2.07237 -0.00392 0.00000 -0.01136 -0.01136 2.06101 R16 2.06757 -0.00383 0.00000 -0.01103 -0.01103 2.05654 R17 2.06518 -0.00356 0.00000 -0.01020 -0.01020 2.05498 R18 2.07049 -0.00390 0.00000 -0.01126 -0.01126 2.05922 R19 2.06684 -0.00365 0.00000 -0.01048 -0.01048 2.05637 R20 2.49049 -0.02133 0.00000 -0.03392 -0.03392 2.45657 R21 2.75793 -0.01773 0.00000 -0.04733 -0.04733 2.71059 R22 1.84074 -0.01175 0.00000 -0.02218 -0.02218 1.81856 A1 1.89816 0.00075 0.00000 0.00354 0.00352 1.90168 A2 1.89462 0.00081 0.00000 0.00613 0.00612 1.90075 A3 1.94383 -0.00075 0.00000 -0.00447 -0.00448 1.93935 A4 1.89026 0.00070 0.00000 0.00413 0.00412 1.89439 A5 1.92112 -0.00090 0.00000 -0.00607 -0.00608 1.91504 A6 1.91483 -0.00055 0.00000 -0.00281 -0.00282 1.91201 A7 1.98748 -0.00074 0.00000 -0.00780 -0.00783 1.97966 A8 1.96546 0.00012 0.00000 -0.00249 -0.00254 1.96292 A9 1.87234 0.00029 0.00000 0.00530 0.00532 1.87766 A10 1.99240 0.00014 0.00000 -0.00218 -0.00223 1.99017 A11 1.74780 0.00039 0.00000 0.00620 0.00623 1.75403 A12 1.87744 -0.00011 0.00000 0.00360 0.00360 1.88104 A13 1.87687 0.00075 0.00000 0.00170 0.00168 1.87855 A14 1.90669 0.00096 0.00000 0.00326 0.00325 1.90994 A15 2.04811 -0.00320 0.00000 -0.01637 -0.01639 2.03171 A16 1.86008 -0.00020 0.00000 0.00694 0.00691 1.86700 A17 1.85645 0.00091 0.00000 0.00288 0.00285 1.85930 A18 1.90620 0.00100 0.00000 0.00364 0.00362 1.90982 A19 1.92315 -0.00005 0.00000 -0.00065 -0.00064 1.92251 A20 1.95334 -0.00045 0.00000 -0.00414 -0.00415 1.94919 A21 1.84550 0.00024 0.00000 -0.00034 -0.00035 1.84514 A22 1.91583 0.00029 0.00000 0.00248 0.00248 1.91832 A23 1.87377 0.00020 0.00000 0.00532 0.00532 1.87909 A24 1.94969 -0.00021 0.00000 -0.00242 -0.00243 1.94726 A25 1.92689 -0.00061 0.00000 -0.00365 -0.00366 1.92323 A26 1.93419 -0.00073 0.00000 -0.00487 -0.00488 1.92931 A27 1.92777 -0.00046 0.00000 -0.00251 -0.00252 1.92525 A28 1.89157 0.00063 0.00000 0.00325 0.00324 1.89481 A29 1.88187 0.00064 0.00000 0.00469 0.00469 1.88656 A30 1.90029 0.00061 0.00000 0.00355 0.00354 1.90383 A31 1.91255 -0.00075 0.00000 -0.00490 -0.00491 1.90764 A32 1.93227 -0.00064 0.00000 -0.00358 -0.00358 1.92869 A33 1.92313 -0.00060 0.00000 -0.00364 -0.00365 1.91948 A34 1.89172 0.00070 0.00000 0.00422 0.00421 1.89593 A35 1.90739 0.00062 0.00000 0.00317 0.00316 1.91055 A36 1.89631 0.00072 0.00000 0.00502 0.00502 1.90132 A37 1.98266 -0.00415 0.00000 -0.01631 -0.01631 1.96635 A38 1.87500 -0.00269 0.00000 -0.01056 -0.01056 1.86443 A39 1.75163 -0.00094 0.00000 -0.00572 -0.00572 1.74592 D1 0.83636 0.00011 0.00000 0.00420 0.00419 0.84055 D2 3.14021 -0.00029 0.00000 -0.00886 -0.00885 3.13136 D3 -1.08063 -0.00016 0.00000 -0.00250 -0.00249 -1.08312 D4 -1.27035 0.00026 0.00000 0.00676 0.00674 -1.26361 D5 1.03350 -0.00013 0.00000 -0.00631 -0.00630 1.02720 D6 3.09585 -0.00001 0.00000 0.00006 0.00006 3.09590 D7 2.93443 0.00028 0.00000 0.00714 0.00712 2.94154 D8 -1.04491 -0.00011 0.00000 -0.00593 -0.00592 -1.05083 D9 1.01744 0.00001 0.00000 0.00043 0.00043 1.01787 D10 -1.26142 0.00003 0.00000 -0.01321 -0.01320 -1.27462 D11 3.00957 -0.00062 0.00000 -0.02397 -0.02396 2.98561 D12 0.82852 -0.00032 0.00000 -0.01893 -0.01891 0.80961 D13 2.73102 0.00045 0.00000 0.00027 0.00026 2.73129 D14 0.71883 -0.00021 0.00000 -0.01049 -0.01049 0.70833 D15 -1.46221 0.00010 0.00000 -0.00544 -0.00545 -1.46766 D16 0.73085 0.00029 0.00000 -0.00662 -0.00662 0.72423 D17 -1.28134 -0.00036 0.00000 -0.01738 -0.01738 -1.29873 D18 2.82080 -0.00006 0.00000 -0.01234 -0.01234 2.80846 D19 -1.12896 0.00042 0.00000 0.00850 0.00851 -1.12045 D20 3.06856 0.00043 0.00000 0.00863 0.00863 3.07719 D21 0.97038 0.00033 0.00000 0.00704 0.00705 0.97743 D22 1.17245 -0.00040 0.00000 -0.00739 -0.00739 1.16506 D23 -0.91322 -0.00040 0.00000 -0.00726 -0.00727 -0.92049 D24 -3.01139 -0.00049 0.00000 -0.00885 -0.00885 -3.02025 D25 3.09488 0.00007 0.00000 0.00114 0.00114 3.09602 D26 1.00921 0.00008 0.00000 0.00126 0.00126 1.01047 D27 -1.08897 -0.00002 0.00000 -0.00033 -0.00033 -1.08929 D28 -1.09775 -0.00024 0.00000 0.00180 0.00181 -1.09594 D29 3.10688 0.00030 0.00000 0.00566 0.00565 3.11252 D30 1.02089 0.00001 0.00000 0.00382 0.00382 1.02471 D31 -0.93579 -0.00010 0.00000 -0.00326 -0.00326 -0.93904 D32 -3.07275 -0.00012 0.00000 -0.00311 -0.00311 -3.07586 D33 1.08382 0.00025 0.00000 0.00248 0.00248 1.08630 D34 1.16491 -0.00049 0.00000 -0.00936 -0.00936 1.15555 D35 -0.97205 -0.00051 0.00000 -0.00922 -0.00922 -0.98127 D36 -3.09866 -0.00015 0.00000 -0.00362 -0.00363 -3.10229 D37 -3.11708 0.00023 0.00000 0.00197 0.00197 -3.11511 D38 1.02915 0.00021 0.00000 0.00211 0.00211 1.03126 D39 -1.09747 0.00057 0.00000 0.00770 0.00771 -1.08976 D40 1.10472 -0.00007 0.00000 0.00126 0.00126 1.10598 D41 -0.99124 0.00002 0.00000 0.00275 0.00274 -0.98850 D42 -3.09872 0.00005 0.00000 0.00317 0.00316 -3.09555 D43 -1.03640 0.00010 0.00000 0.00316 0.00317 -1.03324 D44 -3.13237 0.00019 0.00000 0.00465 0.00465 -3.12772 D45 1.04334 0.00022 0.00000 0.00507 0.00507 1.04841 D46 -3.11281 -0.00021 0.00000 -0.00358 -0.00357 -3.11638 D47 1.07442 -0.00012 0.00000 -0.00209 -0.00209 1.07233 D48 -1.03306 -0.00009 0.00000 -0.00167 -0.00166 -1.03473 D49 -2.91118 -0.00024 0.00000 -0.00339 -0.00340 -2.91457 D50 -0.85815 -0.00008 0.00000 -0.00175 -0.00175 -0.85989 D51 1.24305 0.00029 0.00000 0.00330 0.00330 1.24635 D52 -2.14111 0.00104 0.00000 0.11188 0.11188 -2.02923 Item Value Threshold Converged? Maximum Force 0.021327 0.000450 NO RMS Force 0.003744 0.000300 NO Maximum Displacement 0.182763 0.001800 NO RMS Displacement 0.038352 0.001200 NO Predicted change in Energy=-2.140006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.036159 0.317154 2.133259 2 6 0 -1.125201 -0.533648 1.457388 3 1 0 -0.300426 -1.220770 1.642799 4 1 0 -2.059857 -1.051355 1.663522 5 6 0 -1.102178 -0.086200 0.011344 6 6 0 0.033500 0.883914 -0.305922 7 1 0 -0.219293 1.846925 0.142106 8 1 0 0.087830 1.039048 -1.385414 9 6 0 1.409595 0.509601 0.220978 10 1 0 1.363334 0.325247 1.296705 11 6 0 2.434478 1.586726 -0.074616 12 1 0 2.170336 2.509436 0.442190 13 1 0 2.479073 1.789022 -1.145401 14 1 0 3.418911 1.276219 0.270087 15 6 0 -1.209795 -1.246281 -0.954875 16 1 0 -0.335146 -1.883852 -0.849828 17 1 0 -1.255679 -0.884732 -1.981818 18 1 0 -2.107296 -1.824162 -0.743487 19 8 0 -2.286872 0.800600 -0.206125 20 8 0 -3.415716 0.181386 -0.026741 21 8 0 1.745281 -0.722993 -0.415629 22 8 0 2.880934 -1.254311 0.281115 23 1 0 3.535394 -1.232870 -0.424097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090226 0.000000 3 H 1.773997 1.089389 0.000000 4 H 1.772407 1.088161 1.767690 0.000000 5 C 2.160921 1.513863 2.142825 2.139712 0.000000 6 C 2.723049 2.541915 2.887683 3.464985 1.526940 7 H 2.640486 2.866664 3.416053 3.755318 2.129215 8 H 3.763715 3.467902 3.798368 4.275320 2.152496 9 C 3.110558 3.007036 2.817788 4.068736 2.589967 10 H 2.541152 2.637484 2.297400 3.707805 2.810727 11 C 4.304864 4.417503 4.279164 5.493600 3.913312 12 H 4.236441 4.599081 4.632555 5.662633 4.199084 13 H 5.027213 5.015984 4.955656 6.046460 4.204744 14 H 4.923299 5.033314 4.685377 6.113604 4.728994 15 C 3.465696 2.516747 2.752365 2.759819 1.513587 16 H 3.772884 2.787558 2.579548 3.159842 2.135768 17 H 4.292619 3.459541 3.763413 3.736706 2.152652 18 H 3.742758 2.733823 3.053395 2.528473 2.144888 19 O 2.696428 2.428369 3.383848 2.641374 1.495730 20 O 3.216571 2.821413 3.802426 2.492989 2.329273 21 O 3.913457 3.432740 2.944456 4.348536 2.948869 22 O 4.609074 4.236991 3.460688 5.134555 4.159620 23 H 5.462759 5.074450 4.357260 5.974774 4.797034 6 7 8 9 10 6 C 0.000000 7 H 1.091798 0.000000 8 H 1.091935 1.755080 0.000000 9 C 1.520320 2.109012 2.146596 0.000000 10 H 2.156149 2.480587 3.054535 1.092389 0.000000 11 C 2.512398 2.675290 2.743155 1.515902 2.149232 12 H 2.787124 2.497859 3.136719 2.151047 2.480349 13 H 2.739484 2.990352 2.517560 2.155851 3.058005 14 H 3.456400 3.684917 3.727337 2.151154 2.486703 15 C 2.550422 3.428175 2.663067 3.365555 3.763018 16 H 2.844690 3.862130 3.001517 3.149502 3.517464 17 H 2.756577 3.612076 2.421083 3.728292 4.367149 18 H 3.479676 4.222050 3.664509 4.329569 4.563728 19 O 2.324011 2.343276 2.662102 3.732421 3.975985 20 O 3.531088 3.608275 3.854402 4.842801 4.961000 21 O 2.350400 3.282544 2.606226 1.427319 2.043716 22 O 3.608947 4.387300 3.979730 2.297790 2.414444 23 H 4.093654 4.889110 4.239274 2.823357 3.179109 11 12 13 14 15 11 C 0.000000 12 H 1.090071 0.000000 13 H 1.090639 1.770526 0.000000 14 H 1.088275 1.763345 1.774788 0.000000 15 C 4.699097 5.242374 4.780911 5.411881 0.000000 16 H 4.507403 5.219936 4.636507 5.033210 1.087447 17 H 4.833506 5.397571 4.668718 5.620728 1.089695 18 H 5.719201 6.203551 5.852471 6.417060 1.088182 19 O 4.788156 4.817378 4.957161 5.745342 2.431140 20 O 6.016814 6.069900 6.211637 6.928124 2.786710 21 O 2.434355 3.371220 2.716844 2.695940 3.049113 22 O 2.897819 3.833626 3.385014 2.587107 4.273383 23 H 3.047010 4.076603 3.281452 2.605952 4.774801 16 17 18 19 20 16 H 0.000000 17 H 1.768339 0.000000 18 H 1.776341 1.772355 0.000000 19 O 3.380809 2.656461 2.685216 0.000000 20 O 3.799024 3.102368 2.499581 1.299959 0.000000 21 O 2.421632 3.388933 4.020251 4.315494 5.254048 22 O 3.466775 4.729590 5.124157 5.582677 6.465586 23 H 3.947924 5.049958 5.682569 6.171004 7.104642 21 22 23 21 O 0.000000 22 O 1.434385 0.000000 23 H 1.861331 0.962341 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 -1.031272 0.312401 2.132417 2 6 0 -1.121207 -0.535691 1.453266 3 1 0 -0.296474 -1.223796 1.635188 4 1 0 -2.055832 -1.053922 1.658217 5 6 0 -1.099386 -0.082529 0.008984 6 6 0 0.036300 0.888484 -0.305494 7 1 0 -0.215777 1.849791 0.146577 8 1 0 0.089676 1.047874 -1.384414 9 6 0 1.412766 0.511664 0.218641 10 1 0 1.367445 0.323066 1.293672 11 6 0 2.437711 1.589634 -0.073639 12 1 0 2.174336 2.510373 0.447061 13 1 0 2.481374 1.796155 -1.143656 14 1 0 3.422366 1.277462 0.268918 15 6 0 -1.208262 -1.238741 -0.961720 16 1 0 -0.333715 -1.876993 -0.860010 17 1 0 -1.254986 -0.873115 -1.987180 18 1 0 -2.105747 -1.817178 -0.751787 19 8 0 -2.284005 0.805491 -0.203872 20 8 0 -3.412875 0.185919 -0.025892 21 8 0 1.747476 -0.718503 -0.423152 22 8 0 2.883610 -1.252926 0.270426 23 1 0 3.537422 -1.228895 -0.435303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5267377 0.7148736 0.6482082 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 599.2170798735 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 = 599.2013019403 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.59D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p028.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001784 -0.000961 0.000941 Ang= -0.26 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) = -537.185382207 A.U. after 17 cycles NFock= 17 Conv=0.39D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000014796 -0.000105623 0.000226069 2 6 -0.000006165 -0.000688328 0.000993161 3 1 -0.000418259 -0.000062379 0.000156676 4 1 0.000198279 -0.000037234 0.000203397 5 6 -0.002370442 0.003789988 -0.000954294 6 6 0.000936101 0.000748028 0.000780546 7 1 -0.000241228 0.000043864 -0.000272053 8 1 0.000227060 0.000166730 0.000004780 9 6 -0.001575320 -0.000852795 -0.003196772 10 1 0.000205567 0.000311851 -0.000081254 11 6 0.000575328 0.000421642 0.000408827 12 1 0.000311050 -0.000025347 -0.000093042 13 1 -0.000019567 0.000069524 -0.000035635 14 1 0.000251008 0.000545539 0.000065366 15 6 0.000118505 -0.001006947 -0.000547009 16 1 -0.000467131 0.000010054 -0.000206883 17 1 -0.000026603 -0.000189402 -0.000114005 18 1 0.000113139 -0.000116860 -0.000172058 19 8 -0.002638221 -0.005713928 0.001502471 20 8 0.002012119 0.003366185 -0.000882724 21 8 0.004102376 0.000011005 0.006507559 22 8 -0.002785585 0.000263643 -0.006172997 23 1 0.001512784 -0.000949210 0.001879873 ------------------------------------------------------------------- Cartesian Forces: Max 0.006507559 RMS 0.001749716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006492261 RMS 0.001169528 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= -2.02D-03 DEPred=-2.14D-03 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 5.0454D-01 4.8878D-01 Trust test= 9.42D-01 RLast= 1.63D-01 DXMaxT set to 4.89D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00315 0.00399 0.00420 Eigenvalues --- 0.00427 0.00517 0.01163 0.03127 0.03514 Eigenvalues --- 0.04269 0.04758 0.04931 0.05625 0.05627 Eigenvalues --- 0.05703 0.05709 0.05809 0.05810 0.06266 Eigenvalues --- 0.07084 0.07392 0.08887 0.12618 0.15654 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16193 0.16309 Eigenvalues --- 0.16364 0.17149 0.19556 0.22183 0.23864 Eigenvalues --- 0.25053 0.28518 0.29203 0.29688 0.29808 Eigenvalues --- 0.30149 0.32506 0.33971 0.34000 0.34029 Eigenvalues --- 0.34068 0.34101 0.34148 0.34235 0.34306 Eigenvalues --- 0.34360 0.34386 0.34457 0.35426 0.37498 Eigenvalues --- 0.40887 0.52472 0.59655 RFO step: Lambda=-6.37240566D-04 EMin= 2.29469623D-03 Quartic linear search produced a step of -0.04763. Iteration 1 RMS(Cart)= 0.03173364 RMS(Int)= 0.00028126 Iteration 2 RMS(Cart)= 0.00042413 RMS(Int)= 0.00000608 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06023 0.00006 0.00053 -0.00202 -0.00149 2.05874 R2 2.05865 -0.00025 0.00047 -0.00262 -0.00215 2.05649 R3 2.05633 -0.00011 0.00050 -0.00237 -0.00187 2.05446 R4 2.86079 0.00178 0.00111 0.00112 0.00222 2.86301 R5 2.88550 0.00313 0.00130 0.00510 0.00640 2.89190 R6 2.86027 0.00168 0.00108 0.00091 0.00200 2.86226 R7 2.82652 -0.00099 0.00157 -0.00946 -0.00789 2.81863 R8 2.06320 -0.00002 0.00051 -0.00215 -0.00164 2.06156 R9 2.06346 0.00003 0.00048 -0.00187 -0.00140 2.06206 R10 2.87299 0.00213 0.00124 0.00186 0.00310 2.87608 R11 2.06432 -0.00014 0.00041 -0.00208 -0.00167 2.06265 R12 2.86464 0.00141 0.00106 0.00014 0.00121 2.86585 R13 2.69724 0.00026 0.00114 -0.00406 -0.00292 2.69432 R14 2.05994 -0.00014 0.00057 -0.00271 -0.00215 2.05779 R15 2.06101 0.00005 0.00054 -0.00209 -0.00155 2.05946 R16 2.05654 0.00009 0.00053 -0.00191 -0.00138 2.05516 R17 2.05498 -0.00040 0.00049 -0.00309 -0.00261 2.05237 R18 2.05922 0.00004 0.00054 -0.00208 -0.00154 2.05768 R19 2.05637 -0.00006 0.00050 -0.00223 -0.00173 2.05464 R20 2.45657 -0.00347 0.00162 -0.01189 -0.01027 2.44630 R21 2.71059 -0.00284 0.00225 -0.01652 -0.01427 2.69633 R22 1.81856 -0.00037 0.00106 -0.00499 -0.00394 1.81463 A1 1.90168 -0.00020 -0.00017 0.00025 0.00008 1.90176 A2 1.90075 -0.00024 -0.00029 -0.00014 -0.00043 1.90032 A3 1.93935 0.00027 0.00021 0.00117 0.00138 1.94073 A4 1.89439 -0.00036 -0.00020 -0.00218 -0.00237 1.89201 A5 1.91504 0.00028 0.00029 0.00044 0.00073 1.91577 A6 1.91201 0.00022 0.00013 0.00037 0.00050 1.91251 A7 1.97966 0.00029 0.00037 0.00118 0.00155 1.98121 A8 1.96292 -0.00019 0.00012 -0.00304 -0.00292 1.96000 A9 1.87766 -0.00010 -0.00025 0.00004 -0.00023 1.87743 A10 1.99017 -0.00010 0.00011 -0.00072 -0.00061 1.98956 A11 1.75403 0.00022 -0.00030 0.00476 0.00447 1.75849 A12 1.88104 -0.00009 -0.00017 -0.00143 -0.00161 1.87943 A13 1.87855 -0.00102 -0.00008 -0.00421 -0.00430 1.87425 A14 1.90994 -0.00080 -0.00015 -0.00102 -0.00118 1.90876 A15 2.03171 0.00317 0.00078 0.01211 0.01289 2.04460 A16 1.86700 0.00035 -0.00033 -0.00314 -0.00348 1.86352 A17 1.85930 -0.00073 -0.00014 -0.00155 -0.00168 1.85762 A18 1.90982 -0.00115 -0.00017 -0.00339 -0.00358 1.90624 A19 1.92251 -0.00013 0.00003 -0.00317 -0.00316 1.91934 A20 1.94919 -0.00058 0.00020 -0.00190 -0.00173 1.94746 A21 1.84514 0.00137 0.00002 0.01200 0.01201 1.85715 A22 1.91832 0.00002 -0.00012 -0.00587 -0.00601 1.91231 A23 1.87909 -0.00029 -0.00025 -0.00092 -0.00117 1.87792 A24 1.94726 -0.00035 0.00012 0.00045 0.00055 1.94781 A25 1.92323 0.00023 0.00017 0.00018 0.00035 1.92358 A26 1.92931 -0.00013 0.00023 -0.00161 -0.00137 1.92794 A27 1.92525 0.00075 0.00012 0.00429 0.00441 1.92966 A28 1.89481 -0.00014 -0.00015 -0.00087 -0.00103 1.89378 A29 1.88656 -0.00052 -0.00022 -0.00238 -0.00261 1.88395 A30 1.90383 -0.00022 -0.00017 0.00030 0.00013 1.90396 A31 1.90764 0.00035 0.00023 0.00119 0.00142 1.90906 A32 1.92869 0.00021 0.00017 0.00062 0.00079 1.92948 A33 1.91948 0.00020 0.00017 0.00031 0.00048 1.91996 A34 1.89593 -0.00025 -0.00020 -0.00033 -0.00053 1.89539 A35 1.91055 -0.00030 -0.00015 -0.00133 -0.00148 1.90907 A36 1.90132 -0.00023 -0.00024 -0.00050 -0.00074 1.90059 A37 1.96635 0.00497 0.00078 0.01566 0.01644 1.98278 A38 1.86443 0.00649 0.00050 0.02256 0.02307 1.88750 A39 1.74592 0.00467 0.00027 0.02650 0.02678 1.77269 D1 0.84055 0.00013 -0.00020 -0.00466 -0.00486 0.83569 D2 3.13136 0.00007 0.00042 -0.00746 -0.00704 3.12432 D3 -1.08312 -0.00022 0.00012 -0.01098 -0.01086 -1.09398 D4 -1.26361 0.00002 -0.00032 -0.00602 -0.00634 -1.26994 D5 1.02720 -0.00004 0.00030 -0.00881 -0.00851 1.01869 D6 3.09590 -0.00033 0.00000 -0.01233 -0.01233 3.08357 D7 2.94154 0.00014 -0.00034 -0.00385 -0.00419 2.93736 D8 -1.05083 0.00009 0.00028 -0.00664 -0.00636 -1.05720 D9 1.01787 -0.00021 -0.00002 -0.01016 -0.01018 1.00769 D10 -1.27462 -0.00046 0.00063 -0.03967 -0.03904 -1.31366 D11 2.98561 0.00010 0.00114 -0.03312 -0.03198 2.95363 D12 0.80961 -0.00012 0.00090 -0.03701 -0.03612 0.77348 D13 2.73129 -0.00037 -0.00001 -0.03570 -0.03571 2.69558 D14 0.70833 0.00019 0.00050 -0.02916 -0.02865 0.67968 D15 -1.46766 -0.00003 0.00026 -0.03305 -0.03280 -1.50046 D16 0.72423 -0.00034 0.00032 -0.03648 -0.03616 0.68807 D17 -1.29873 0.00022 0.00083 -0.02993 -0.02910 -1.32783 D18 2.80846 0.00000 0.00059 -0.03383 -0.03325 2.77521 D19 -1.12045 -0.00011 -0.00041 0.00207 0.00166 -1.11879 D20 3.07719 -0.00016 -0.00041 0.00135 0.00094 3.07812 D21 0.97743 -0.00014 -0.00034 0.00137 0.00103 0.97846 D22 1.16506 0.00003 0.00035 0.00021 0.00056 1.16562 D23 -0.92049 -0.00002 0.00035 -0.00052 -0.00017 -0.92065 D24 -3.02025 0.00000 0.00042 -0.00049 -0.00007 -3.02032 D25 3.09602 0.00019 -0.00005 0.00473 0.00468 3.10069 D26 1.01047 0.00014 -0.00006 0.00401 0.00395 1.01442 D27 -1.08929 0.00016 0.00002 0.00403 0.00405 -1.08525 D28 -1.09594 0.00027 -0.00009 0.01203 0.01195 -1.08399 D29 3.11252 -0.00012 -0.00027 0.00849 0.00822 3.12075 D30 1.02471 -0.00007 -0.00018 0.00761 0.00743 1.03214 D31 -0.93904 -0.00020 0.00016 -0.00717 -0.00702 -0.94606 D32 -3.07586 0.00026 0.00015 0.00386 0.00401 -3.07185 D33 1.08630 0.00015 -0.00012 -0.00326 -0.00339 1.08291 D34 1.15555 -0.00005 0.00045 -0.00610 -0.00565 1.14990 D35 -0.98127 0.00041 0.00044 0.00493 0.00538 -0.97589 D36 -3.10229 0.00030 0.00017 -0.00219 -0.00202 -3.10431 D37 -3.11511 -0.00059 -0.00009 -0.01228 -0.01236 -3.12747 D38 1.03126 -0.00014 -0.00010 -0.00124 -0.00133 1.02993 D39 -1.08976 -0.00025 -0.00037 -0.00836 -0.00873 -1.09849 D40 1.10598 -0.00059 -0.00006 -0.01170 -0.01176 1.09422 D41 -0.98850 -0.00049 -0.00013 -0.00970 -0.00983 -0.99832 D42 -3.09555 -0.00062 -0.00015 -0.01184 -0.01198 -3.10754 D43 -1.03324 -0.00005 -0.00015 -0.00223 -0.00239 -1.03563 D44 -3.12772 0.00005 -0.00022 -0.00023 -0.00046 -3.12817 D45 1.04841 -0.00008 -0.00024 -0.00237 -0.00261 1.04580 D46 -3.11638 0.00052 0.00017 0.00249 0.00265 -3.11373 D47 1.07233 0.00062 0.00010 0.00449 0.00458 1.07691 D48 -1.03473 0.00049 0.00008 0.00235 0.00243 -1.03230 D49 -2.91457 -0.00016 0.00016 -0.00001 0.00016 -2.91441 D50 -0.85989 0.00025 0.00008 0.00197 0.00206 -0.85783 D51 1.24635 -0.00013 -0.00016 -0.00560 -0.00577 1.24057 D52 -2.02923 0.00007 -0.00533 0.04330 0.03797 -1.99125 Item Value Threshold Converged? Maximum Force 0.006492 0.000450 NO RMS Force 0.001170 0.000300 NO Maximum Displacement 0.112542 0.001800 NO RMS Displacement 0.031731 0.001200 NO Predicted change in Energy=-3.254760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.004504 0.280944 2.136077 2 6 0 -1.118520 -0.557177 1.449472 3 1 0 -0.305884 -1.262075 1.613872 4 1 0 -2.058169 -1.060913 1.662210 5 6 0 -1.107847 -0.090007 0.008297 6 6 0 0.038602 0.871248 -0.313487 7 1 0 -0.217813 1.840214 0.117198 8 1 0 0.099500 1.013000 -1.393722 9 6 0 1.416887 0.512643 0.223250 10 1 0 1.367133 0.353890 1.302002 11 6 0 2.434176 1.594440 -0.084538 12 1 0 2.155468 2.524338 0.408809 13 1 0 2.485895 1.774460 -1.158144 14 1 0 3.419049 1.306219 0.275612 15 6 0 -1.240861 -1.239169 -0.969393 16 1 0 -0.374850 -1.888739 -0.882075 17 1 0 -1.294390 -0.867279 -1.991396 18 1 0 -2.141940 -1.808268 -0.754138 19 8 0 -2.284598 0.806275 -0.183189 20 8 0 -3.421344 0.217559 0.009207 21 8 0 1.773037 -0.729519 -0.379264 22 8 0 2.904473 -1.252129 0.315421 23 1 0 3.581548 -1.215850 -0.364542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089437 0.000000 3 H 1.772478 1.088249 0.000000 4 H 1.770689 1.087173 1.764456 0.000000 5 C 2.162344 1.515040 2.143539 2.140374 0.000000 6 C 2.727067 2.547029 2.895592 3.468872 1.530327 7 H 2.669471 2.886816 3.445575 3.767029 2.128325 8 H 3.770174 3.468830 3.792878 4.277309 2.154058 9 C 3.094467 3.012711 2.837498 4.077094 2.604549 10 H 2.515088 2.651464 2.346826 3.723454 2.827763 11 C 4.298945 4.427674 4.307227 5.503016 3.923252 12 H 4.242840 4.614945 4.674115 5.672722 4.200527 13 H 5.026467 5.022749 4.969774 6.053285 4.213289 14 H 4.907172 5.043781 4.718283 6.125837 4.744859 15 C 3.465624 2.516145 2.747356 2.761358 1.514643 16 H 3.770044 2.786075 2.574338 3.161051 2.136700 17 H 4.294006 3.459287 3.759118 3.737605 2.153538 18 H 3.743249 2.732858 3.045801 2.530671 2.145479 19 O 2.700668 2.425762 3.379765 2.634988 1.491554 20 O 3.220048 2.824460 3.803992 2.495027 2.333852 21 O 3.881070 3.425650 2.928842 4.353800 2.976352 22 O 4.576593 4.237158 3.463014 5.145699 4.188504 23 H 5.433724 5.080860 4.362154 5.994842 4.837040 6 7 8 9 10 6 C 0.000000 7 H 1.090932 0.000000 8 H 1.091196 1.751528 0.000000 9 C 1.521958 2.108539 2.144869 0.000000 10 H 2.154637 2.474868 3.050942 1.091505 0.000000 11 C 2.512807 2.670983 2.739114 1.516540 2.144770 12 H 2.781284 2.487072 3.124141 2.151011 2.475906 13 H 2.741985 2.990127 2.515989 2.154811 3.053190 14 H 3.458852 3.679268 3.727204 2.154334 2.484102 15 C 2.553644 3.421973 2.654974 3.399245 3.807717 16 H 2.848116 3.863715 2.984439 3.193541 3.582469 17 H 2.759478 3.596624 2.415697 3.762960 4.406975 18 H 3.482635 4.215793 3.659601 4.359721 4.606109 19 O 2.327758 2.330421 2.681800 3.735292 3.968071 20 O 3.535910 3.592669 3.872632 4.851944 4.961795 21 O 2.361153 3.288386 2.620347 1.425774 2.040879 22 O 3.621805 4.398926 3.989968 2.309941 2.432294 23 H 4.112305 4.899667 4.260473 2.831774 3.185135 11 12 13 14 15 11 C 0.000000 12 H 1.088935 0.000000 13 H 1.089821 1.768287 0.000000 14 H 1.087545 1.760168 1.773607 0.000000 15 C 4.724215 5.253425 4.796488 5.453787 0.000000 16 H 4.545242 5.248251 4.656083 5.093296 1.086067 17 H 4.857815 5.400515 4.686539 5.663914 1.088880 18 H 5.741744 6.212217 5.866517 6.456393 1.087268 19 O 4.785161 4.797540 4.964426 5.743869 2.427209 20 O 6.015954 6.048283 6.219495 6.931603 2.798967 21 O 2.434081 3.369702 2.717486 2.698600 3.113130 22 O 2.912748 3.851160 3.392173 2.609888 4.339897 23 H 3.048375 4.076859 3.282104 2.607112 4.860249 16 17 18 19 20 16 H 0.000000 17 H 1.766218 0.000000 18 H 1.773542 1.770483 0.000000 19 O 3.376193 2.655355 2.679957 0.000000 20 O 3.809462 3.114999 2.514666 1.294524 0.000000 21 O 2.491993 3.468004 4.078146 4.342984 5.294285 22 O 3.548694 4.806242 5.188404 5.604650 6.501516 23 H 4.046444 5.151982 5.767240 6.207539 7.157851 21 22 23 21 O 0.000000 22 O 1.426835 0.000000 23 H 1.872818 0.960258 0.000000 Stoichiometry C6H13O4(2) Framework group C1[X(C6H13O4)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.999872 0.232389 2.132678 2 6 0 -1.113811 -0.590358 1.427712 3 1 0 -0.299203 -1.296932 1.574184 4 1 0 -2.051796 -1.100866 1.631455 5 6 0 -1.107879 -0.090920 -0.002629 6 6 0 0.035617 0.879906 -0.305636 7 1 0 -0.221821 1.838374 0.147351 8 1 0 0.093420 1.046016 -1.382564 9 6 0 1.416067 0.512453 0.219428 10 1 0 1.369442 0.329404 1.294464 11 6 0 2.430175 1.603184 -0.066554 12 1 0 2.150691 2.521138 0.448258 13 1 0 2.478732 1.807384 -1.135972 14 1 0 3.416604 1.309175 0.284543 15 6 0 -1.240881 -1.218136 -1.005545 16 1 0 -0.373220 -1.867545 -0.935027 17 1 0 -1.297861 -0.823512 -2.018799 18 1 0 -2.140147 -1.793960 -0.800851 19 8 0 -2.287091 0.806774 -0.170962 20 8 0 -3.422037 0.211320 0.011033 21 8 0 1.773398 -0.715057 -0.411733 22 8 0 2.907768 -1.250578 0.268178 23 1 0 3.583007 -1.197509 -0.412507 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5218084 0.7090664 0.6427818 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 598.1976866801 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 598.1819323509 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.59D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p028.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.008747 -0.001082 -0.000522 Ang= -1.01 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) = -537.185639105 A.U. after 17 cycles NFock= 17 Conv=0.26D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000020533 0.000338107 0.000464209 2 6 0.000315224 -0.000330473 0.000329696 3 1 0.000500815 -0.000250121 0.000153486 4 1 -0.000534202 -0.000217761 0.000163440 5 6 -0.000923548 0.000930631 0.000210684 6 6 0.000494419 -0.000539048 -0.000265098 7 1 -0.000003386 0.000456907 0.000219322 8 1 0.000027418 0.000139952 -0.000610290 9 6 0.000192407 -0.000569175 0.000261930 10 1 -0.000084325 -0.000071006 0.000860807 11 6 -0.000123665 0.000281924 -0.000202238 12 1 0.000025985 0.000592072 0.000261334 13 1 0.000179787 0.000206265 -0.000638873 14 1 0.000589261 -0.000078711 0.000231530 15 6 0.000401353 0.000054963 -0.000234563 16 1 0.000816661 -0.000557394 0.000021391 17 1 -0.000091042 0.000126324 -0.000583694 18 1 -0.000442560 -0.000454599 0.000084983 19 8 0.000806930 0.000749145 -0.000205367 20 8 -0.000675379 -0.000528512 0.000023402 21 8 0.000072114 -0.001150007 -0.000052635 22 8 -0.002642757 0.000462113 0.000918625 23 1 0.001119024 0.000408402 -0.001412080 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642757 RMS 0.000586537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001803564 RMS 0.000500155 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= -2.57D-04 DEPred=-3.25D-04 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 8.2203D-01 3.7951D-01 Trust test= 7.89D-01 RLast= 1.27D-01 DXMaxT set to 4.89D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00257 0.00313 0.00399 0.00422 Eigenvalues --- 0.00430 0.00482 0.01163 0.03069 0.03425 Eigenvalues --- 0.04373 0.04751 0.04945 0.05610 0.05615 Eigenvalues --- 0.05694 0.05701 0.05799 0.05809 0.06324 Eigenvalues --- 0.07009 0.07417 0.09017 0.12705 0.15078 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16061 0.16280 Eigenvalues --- 0.17068 0.17276 0.19853 0.22102 0.24777 Eigenvalues --- 0.25026 0.28338 0.29316 0.29688 0.29814 Eigenvalues --- 0.30529 0.32292 0.33973 0.34000 0.34045 Eigenvalues --- 0.34077 0.34102 0.34147 0.34226 0.34305 Eigenvalues --- 0.34357 0.34386 0.34454 0.36283 0.38416 Eigenvalues --- 0.40941 0.53801 0.60291 RFO step: Lambda=-1.59605099D-04 EMin= 2.29362185D-03 Quartic linear search produced a step of -0.16753. Iteration 1 RMS(Cart)= 0.02892045 RMS(Int)= 0.00043759 Iteration 2 RMS(Cart)= 0.00057204 RMS(Int)= 0.00000431 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05874 0.00055 0.00025 0.00054 0.00079 2.05953 R2 2.05649 0.00056 0.00036 0.00028 0.00065 2.05714 R3 2.05446 0.00059 0.00031 0.00048 0.00079 2.05525 R4 2.86301 0.00120 -0.00037 0.00396 0.00359 2.86660 R5 2.89190 0.00006 -0.00107 0.00260 0.00153 2.89342 R6 2.86226 0.00103 -0.00033 0.00341 0.00307 2.86533 R7 2.81863 0.00005 0.00132 -0.00367 -0.00235 2.81628 R8 2.06156 0.00049 0.00027 0.00035 0.00062 2.06219 R9 2.06206 0.00062 0.00023 0.00078 0.00101 2.06307 R10 2.87608 -0.00055 -0.00052 -0.00054 -0.00106 2.87503 R11 2.06265 0.00086 0.00028 0.00126 0.00154 2.06418 R12 2.86585 0.00124 -0.00020 0.00366 0.00346 2.86930 R13 2.69432 0.00011 0.00049 -0.00133 -0.00084 2.69348 R14 2.05779 0.00062 0.00036 0.00041 0.00077 2.05856 R15 2.05946 0.00067 0.00026 0.00081 0.00107 2.06053 R16 2.05516 0.00063 0.00023 0.00077 0.00100 2.05617 R17 2.05237 0.00099 0.00044 0.00109 0.00153 2.05390 R18 2.05768 0.00059 0.00026 0.00062 0.00088 2.05856 R19 2.05464 0.00062 0.00029 0.00061 0.00090 2.05554 R20 2.44630 0.00084 0.00172 -0.00375 -0.00202 2.44427 R21 2.69633 -0.00177 0.00239 -0.01063 -0.00824 2.68808 R22 1.81463 0.00180 0.00066 0.00084 0.00150 1.81613 A1 1.90176 -0.00012 -0.00001 -0.00061 -0.00062 1.90114 A2 1.90032 -0.00013 0.00007 -0.00104 -0.00096 1.89935 A3 1.94073 0.00018 -0.00023 0.00126 0.00103 1.94176 A4 1.89201 0.00003 0.00040 -0.00043 -0.00004 1.89198 A5 1.91577 0.00002 -0.00012 0.00049 0.00037 1.91614 A6 1.91251 0.00001 -0.00008 0.00026 0.00018 1.91269 A7 1.98121 0.00025 -0.00026 0.00012 -0.00017 1.98104 A8 1.96000 0.00011 0.00049 -0.00212 -0.00165 1.95835 A9 1.87743 -0.00002 0.00004 0.00318 0.00322 1.88065 A10 1.98956 -0.00067 0.00010 -0.00621 -0.00611 1.98345 A11 1.75849 0.00015 -0.00075 0.00425 0.00351 1.76200 A12 1.87943 0.00023 0.00027 0.00239 0.00267 1.88210 A13 1.87425 0.00061 0.00072 0.00295 0.00368 1.87793 A14 1.90876 0.00042 0.00020 -0.00136 -0.00117 1.90759 A15 2.04460 -0.00160 -0.00216 -0.00122 -0.00338 2.04122 A16 1.86352 -0.00024 0.00058 -0.00031 0.00028 1.86380 A17 1.85762 0.00050 0.00028 0.00306 0.00335 1.86097 A18 1.90624 0.00040 0.00060 -0.00280 -0.00221 1.90403 A19 1.91934 0.00016 0.00053 -0.00042 0.00011 1.91945 A20 1.94746 0.00046 0.00029 0.00032 0.00062 1.94808 A21 1.85715 -0.00131 -0.00201 -0.00301 -0.00503 1.85213 A22 1.91231 -0.00024 0.00101 -0.00052 0.00049 1.91280 A23 1.87792 0.00019 0.00020 0.00067 0.00086 1.87879 A24 1.94781 0.00071 -0.00009 0.00291 0.00282 1.95063 A25 1.92358 0.00021 -0.00006 0.00124 0.00118 1.92476 A26 1.92794 0.00021 0.00023 0.00061 0.00084 1.92878 A27 1.92966 0.00001 -0.00074 0.00168 0.00094 1.93060 A28 1.89378 -0.00016 0.00017 -0.00078 -0.00061 1.89317 A29 1.88395 -0.00016 0.00044 -0.00228 -0.00184 1.88211 A30 1.90396 -0.00012 -0.00002 -0.00059 -0.00062 1.90334 A31 1.90906 -0.00004 -0.00024 0.00020 -0.00004 1.90902 A32 1.92948 0.00010 -0.00013 0.00085 0.00072 1.93020 A33 1.91996 0.00016 -0.00008 0.00109 0.00101 1.92097 A34 1.89539 -0.00005 0.00009 -0.00062 -0.00053 1.89487 A35 1.90907 -0.00007 0.00025 -0.00106 -0.00081 1.90826 A36 1.90059 -0.00010 0.00012 -0.00052 -0.00040 1.90019 A37 1.98278 -0.00033 -0.00275 0.00579 0.00304 1.98582 A38 1.88750 -0.00093 -0.00386 0.00675 0.00289 1.89039 A39 1.77269 -0.00058 -0.00449 0.00851 0.00402 1.77672 D1 0.83569 0.00035 0.00081 0.00891 0.00973 0.84542 D2 3.12432 -0.00028 0.00118 -0.00184 -0.00066 3.12366 D3 -1.09398 0.00006 0.00182 0.00189 0.00371 -1.09027 D4 -1.26994 0.00036 0.00106 0.00853 0.00959 -1.26035 D5 1.01869 -0.00026 0.00143 -0.00222 -0.00080 1.01789 D6 3.08357 0.00007 0.00207 0.00151 0.00357 3.08714 D7 2.93736 0.00030 0.00070 0.00860 0.00930 2.94666 D8 -1.05720 -0.00032 0.00107 -0.00215 -0.00108 -1.05828 D9 1.00769 0.00001 0.00171 0.00158 0.00329 1.01097 D10 -1.31366 0.00005 0.00654 0.01974 0.02629 -1.28738 D11 2.95363 -0.00021 0.00536 0.01921 0.02458 2.97820 D12 0.77348 0.00013 0.00605 0.02519 0.03125 0.80473 D13 2.69558 0.00029 0.00598 0.02858 0.03456 2.73013 D14 0.67968 0.00003 0.00480 0.02805 0.03285 0.71253 D15 -1.50046 0.00037 0.00549 0.03403 0.03952 -1.46094 D16 0.68807 0.00021 0.00606 0.02590 0.03196 0.72003 D17 -1.32783 -0.00005 0.00488 0.02537 0.03025 -1.29758 D18 2.77521 0.00029 0.00557 0.03135 0.03692 2.81214 D19 -1.11879 0.00007 -0.00028 -0.00377 -0.00406 -1.12284 D20 3.07812 0.00010 -0.00016 -0.00366 -0.00382 3.07430 D21 0.97846 0.00005 -0.00017 -0.00427 -0.00445 0.97401 D22 1.16562 -0.00010 -0.00009 -0.01136 -0.01145 1.15417 D23 -0.92065 -0.00007 0.00003 -0.01125 -0.01122 -0.93187 D24 -3.02032 -0.00011 0.00001 -0.01186 -0.01184 -3.03216 D25 3.10069 -0.00012 -0.00078 -0.00796 -0.00875 3.09194 D26 1.01442 -0.00009 -0.00066 -0.00785 -0.00852 1.00590 D27 -1.08525 -0.00014 -0.00068 -0.00846 -0.00914 -1.09439 D28 -1.08399 -0.00007 -0.00200 -0.02838 -0.03038 -1.11437 D29 3.12075 -0.00041 -0.00138 -0.03175 -0.03312 3.08762 D30 1.03214 0.00018 -0.00125 -0.02775 -0.02900 1.00314 D31 -0.94606 -0.00007 0.00118 -0.02572 -0.02454 -0.97061 D32 -3.07185 -0.00018 -0.00067 -0.02499 -0.02566 -3.09751 D33 1.08291 -0.00048 0.00057 -0.02680 -0.02623 1.05669 D34 1.14990 0.00008 0.00095 -0.02035 -0.01940 1.13050 D35 -0.97589 -0.00003 -0.00090 -0.01962 -0.02052 -0.99641 D36 -3.10431 -0.00033 0.00034 -0.02143 -0.02108 -3.12540 D37 -3.12747 0.00026 0.00207 -0.02047 -0.01840 3.13731 D38 1.02993 0.00015 0.00022 -0.01974 -0.01952 1.01041 D39 -1.09849 -0.00016 0.00146 -0.02155 -0.02009 -1.11858 D40 1.09422 0.00044 0.00197 -0.00190 0.00007 1.09429 D41 -0.99832 0.00037 0.00165 -0.00211 -0.00047 -0.99879 D42 -3.10754 0.00038 0.00201 -0.00288 -0.00087 -3.10841 D43 -1.03563 0.00010 0.00040 -0.00123 -0.00083 -1.03645 D44 -3.12817 0.00003 0.00008 -0.00144 -0.00136 -3.12954 D45 1.04580 0.00004 0.00044 -0.00220 -0.00177 1.04403 D46 -3.11373 -0.00042 -0.00044 -0.00355 -0.00400 -3.11772 D47 1.07691 -0.00050 -0.00077 -0.00377 -0.00453 1.07238 D48 -1.03230 -0.00049 -0.00041 -0.00453 -0.00494 -1.03724 D49 -2.91441 0.00022 -0.00003 0.00267 0.00264 -2.91177 D50 -0.85783 -0.00018 -0.00034 0.00097 0.00062 -0.85721 D51 1.24057 0.00007 0.00097 0.00251 0.00348 1.24405 D52 -1.99125 0.00042 -0.00636 0.08298 0.07662 -1.91463 Item Value Threshold Converged? Maximum Force 0.001804 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.110242 0.001800 NO RMS Displacement 0.028886 0.001200 NO Predicted change in Energy=-9.212089D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.039650 0.288840 2.150263 2 6 0 -1.131787 -0.550587 1.461306 3 1 0 -0.310194 -1.242938 1.636421 4 1 0 -2.066450 -1.068948 1.662723 5 6 0 -1.110388 -0.082714 0.018484 6 6 0 0.033461 0.886514 -0.292290 7 1 0 -0.217569 1.848329 0.157989 8 1 0 0.086893 1.047587 -1.370752 9 6 0 1.414593 0.511446 0.223899 10 1 0 1.378508 0.351020 1.303769 11 6 0 2.441806 1.582337 -0.097769 12 1 0 2.182537 2.515935 0.400070 13 1 0 2.481444 1.763254 -1.172313 14 1 0 3.428819 1.282823 0.248651 15 6 0 -1.212274 -1.236744 -0.959731 16 1 0 -0.334248 -1.870018 -0.863099 17 1 0 -1.262961 -0.867895 -1.983477 18 1 0 -2.104287 -1.823792 -0.752679 19 8 0 -2.293505 0.798999 -0.190915 20 8 0 -3.427295 0.192834 -0.049131 21 8 0 1.740668 -0.734206 -0.387323 22 8 0 2.869718 -1.279628 0.284382 23 1 0 3.557206 -1.188343 -0.380937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089857 0.000000 3 H 1.772705 1.088591 0.000000 4 H 1.770762 1.087594 1.765050 0.000000 5 C 2.165072 1.516938 2.145728 2.142484 0.000000 6 C 2.734016 2.549150 2.893542 3.472108 1.531134 7 H 2.660259 2.879102 3.427866 3.767372 2.132021 8 H 3.773902 3.472736 3.800956 4.280021 2.154306 9 C 3.127897 3.023763 2.836894 4.084792 2.602067 10 H 2.562792 2.671946 2.345862 3.743380 2.834552 11 C 4.341351 4.444171 4.308491 5.518426 3.924792 12 H 4.290177 4.638376 4.676686 5.700839 4.212118 13 H 5.060782 5.034407 4.971862 6.061529 4.210326 14 H 4.956950 5.062713 4.720762 6.142346 4.745742 15 C 3.468323 2.517680 2.748416 2.763158 1.516269 16 H 3.773408 2.789234 2.577093 3.165757 2.138700 17 H 4.298337 3.461852 3.761925 3.739090 2.155837 18 H 3.744828 2.732863 3.043676 2.530887 2.147995 19 O 2.704353 2.429157 3.382630 2.641355 1.490312 20 O 3.247675 2.846656 3.823460 2.524765 2.334214 21 O 3.900786 3.420840 2.925812 4.336921 2.952565 22 O 4.607034 4.234230 3.455603 5.129325 4.164679 23 H 5.451617 5.078115 4.362281 5.984673 4.813355 6 7 8 9 10 6 C 0.000000 7 H 1.091263 0.000000 8 H 1.091732 1.752408 0.000000 9 C 1.521399 2.110817 2.143163 0.000000 10 H 2.154834 2.470264 3.050662 1.092318 0.000000 11 C 2.514386 2.684854 2.729846 1.518369 2.147337 12 H 2.784404 2.502960 3.111845 2.153775 2.479918 13 H 2.745129 3.010251 2.507076 2.157452 3.056445 14 H 3.460945 3.691092 3.721058 2.157021 2.487028 15 C 2.550599 3.428762 2.659876 3.370101 3.789007 16 H 2.838926 3.857763 2.991236 3.148235 3.544272 17 H 2.760213 3.613391 2.422108 3.734219 4.389658 18 H 3.482483 4.227706 3.664438 4.334693 4.592238 19 O 2.330816 2.352092 2.668352 3.742291 3.989792 20 O 3.537958 3.617444 3.850558 4.860035 4.995107 21 O 2.355911 3.286569 2.622382 1.425330 2.041731 22 O 3.615118 4.396752 3.987419 2.308462 2.433490 23 H 4.090192 4.874499 4.245255 2.801053 3.155091 11 12 13 14 15 11 C 0.000000 12 H 1.089344 0.000000 13 H 1.090388 1.768689 0.000000 14 H 1.088076 1.759748 1.774111 0.000000 15 C 4.694944 5.239885 4.763269 5.417393 0.000000 16 H 4.495661 5.212139 4.606995 5.033594 1.086877 17 H 4.825436 5.385449 4.647741 5.623236 1.089345 18 H 5.718181 6.207973 5.837116 6.424094 1.087743 19 O 4.800569 4.830329 4.969211 5.759539 2.429895 20 O 6.031537 6.088415 6.216185 6.948601 2.789123 21 O 2.437582 3.373225 2.720710 2.706053 3.049600 22 O 2.918902 3.859002 3.395857 2.622980 4.267589 23 H 3.000161 4.027575 3.239670 2.553336 4.804715 16 17 18 19 20 16 H 0.000000 17 H 1.766919 0.000000 18 H 1.774082 1.770997 0.000000 19 O 3.378486 2.655905 2.688943 0.000000 20 O 3.805896 3.090499 2.512392 1.293453 0.000000 21 O 2.412822 3.404022 4.013024 4.320166 5.261332 22 O 3.454081 4.731992 5.110024 5.586185 6.475473 23 H 3.980022 5.089679 5.709159 6.181945 7.127482 21 22 23 21 O 0.000000 22 O 1.422473 0.000000 23 H 1.872457 0.961052 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 -1.029666 0.245333 2.153219 2 6 0 -1.121645 -0.578867 1.446096 3 1 0 -0.298371 -1.273310 1.604207 4 1 0 -2.054896 -1.103365 1.637938 5 6 0 -1.104150 -0.079232 0.013909 6 6 0 0.037200 0.898844 -0.277742 7 1 0 -0.214718 1.849998 0.194166 8 1 0 0.088072 1.083776 -1.352493 9 6 0 1.420119 0.515170 0.227217 10 1 0 1.386595 0.330887 1.303355 11 6 0 2.444618 1.594897 -0.072844 12 1 0 2.184613 2.516777 0.446006 13 1 0 2.481666 1.799555 -1.143212 14 1 0 3.432921 1.289737 0.264861 15 6 0 -1.205884 -1.211595 -0.989324 16 1 0 -0.326455 -1.845135 -0.908487 17 1 0 -1.259411 -0.820348 -2.004575 18 1 0 -2.096344 -1.804806 -0.793451 19 8 0 -2.289378 0.804579 -0.173560 20 8 0 -3.421714 0.193225 -0.042866 21 8 0 1.747286 -0.716055 -0.412011 22 8 0 2.878774 -1.273964 0.245181 23 1 0 3.564694 -1.166682 -0.419367 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5168542 0.7130757 0.6457679 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 598.7645478504 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 598.7487443264 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.61D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p028.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000170 0.001075 0.000703 Ang= -0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185663989 A.U. after 15 cycles NFock= 15 Conv=0.82D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000024568 0.000259862 0.000174305 2 6 0.000010653 0.000293911 -0.000168207 3 1 0.000251465 -0.000174356 0.000008197 4 1 -0.000390621 -0.000167535 0.000044831 5 6 -0.000059653 -0.000538890 -0.000408279 6 6 -0.000482092 0.000149546 -0.000337610 7 1 -0.000019540 0.000304824 0.000176449 8 1 -0.000270916 0.000038222 -0.000312748 9 6 -0.000332804 -0.000016072 0.000685578 10 1 0.000052603 -0.000080863 0.000393276 11 6 -0.000322498 -0.000260517 -0.000228620 12 1 -0.000058752 0.000241644 0.000186460 13 1 0.000064413 0.000042612 -0.000278972 14 1 0.000383380 -0.000026831 0.000226768 15 6 -0.000034799 -0.000506746 0.000082326 16 1 -0.000103717 0.000006508 -0.000019777 17 1 -0.000072028 0.000149292 -0.000255547 18 1 -0.000273929 -0.000098906 -0.000045594 19 8 0.002248815 0.001839440 -0.000290493 20 8 -0.001321228 -0.001313502 0.000603707 21 8 0.000290847 -0.000079081 -0.000505747 22 8 -0.000366275 -0.000165354 0.001186170 23 1 0.000782108 0.000102792 -0.000916473 ------------------------------------------------------------------- Cartesian Forces: Max 0.002248815 RMS 0.000526931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001840470 RMS 0.000363044 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= -2.49D-05 DEPred=-9.21D-05 R= 2.70D-01 Trust test= 2.70D-01 RLast= 1.54D-01 DXMaxT set to 4.89D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00232 0.00266 0.00370 0.00395 0.00422 Eigenvalues --- 0.00435 0.00527 0.01174 0.03203 0.03801 Eigenvalues --- 0.04406 0.04753 0.04954 0.05601 0.05603 Eigenvalues --- 0.05680 0.05701 0.05797 0.05805 0.06321 Eigenvalues --- 0.07207 0.07658 0.09002 0.12713 0.14802 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16028 0.16076 0.16288 Eigenvalues --- 0.17023 0.17718 0.20026 0.21927 0.23877 Eigenvalues --- 0.26134 0.28089 0.29228 0.29694 0.29915 Eigenvalues --- 0.30533 0.32881 0.33972 0.33997 0.34055 Eigenvalues --- 0.34087 0.34101 0.34147 0.34219 0.34301 Eigenvalues --- 0.34361 0.34389 0.34671 0.35131 0.38543 Eigenvalues --- 0.41044 0.53292 0.61449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.02876428D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56846 0.43154 Iteration 1 RMS(Cart)= 0.02086847 RMS(Int)= 0.00021947 Iteration 2 RMS(Cart)= 0.00027301 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05953 0.00031 -0.00034 0.00114 0.00079 2.06032 R2 2.05714 0.00030 -0.00028 0.00106 0.00078 2.05792 R3 2.05525 0.00042 -0.00034 0.00131 0.00096 2.05622 R4 2.86660 -0.00001 -0.00155 0.00228 0.00074 2.86733 R5 2.89342 -0.00010 -0.00066 0.00061 -0.00005 2.89337 R6 2.86533 0.00053 -0.00133 0.00284 0.00152 2.86685 R7 2.81628 -0.00047 0.00101 -0.00135 -0.00033 2.81595 R8 2.06219 0.00035 -0.00027 0.00109 0.00082 2.06300 R9 2.06307 0.00030 -0.00044 0.00124 0.00080 2.06388 R10 2.87503 0.00076 0.00046 0.00064 0.00110 2.87612 R11 2.06418 0.00040 -0.00066 0.00171 0.00104 2.06523 R12 2.86930 0.00006 -0.00149 0.00238 0.00089 2.87019 R13 2.69348 0.00038 0.00036 0.00036 0.00073 2.69421 R14 2.05856 0.00031 -0.00033 0.00117 0.00083 2.05939 R15 2.06053 0.00028 -0.00046 0.00128 0.00081 2.06135 R16 2.05617 0.00043 -0.00043 0.00141 0.00098 2.05715 R17 2.05390 -0.00009 -0.00066 0.00110 0.00044 2.05434 R18 2.05856 0.00029 -0.00038 0.00117 0.00079 2.05935 R19 2.05554 0.00027 -0.00039 0.00115 0.00076 2.05629 R20 2.44427 0.00184 0.00087 0.00116 0.00204 2.44631 R21 2.68808 0.00048 0.00356 -0.00309 0.00046 2.68855 R22 1.81613 0.00120 -0.00065 0.00250 0.00185 1.81798 A1 1.90114 0.00004 0.00027 -0.00033 -0.00006 1.90108 A2 1.89935 0.00003 0.00042 -0.00058 -0.00016 1.89919 A3 1.94176 -0.00003 -0.00045 0.00047 0.00003 1.94179 A4 1.89198 0.00006 0.00002 0.00033 0.00035 1.89233 A5 1.91614 -0.00005 -0.00016 0.00012 -0.00004 1.91610 A6 1.91269 -0.00005 -0.00008 -0.00003 -0.00011 1.91258 A7 1.98104 -0.00028 0.00007 -0.00083 -0.00075 1.98029 A8 1.95835 -0.00012 0.00071 0.00002 0.00074 1.95910 A9 1.88065 0.00000 -0.00139 0.00017 -0.00122 1.87943 A10 1.98345 0.00066 0.00264 -0.00051 0.00213 1.98558 A11 1.76200 -0.00039 -0.00152 -0.00081 -0.00233 1.75967 A12 1.88210 0.00010 -0.00115 0.00214 0.00098 1.88308 A13 1.87793 -0.00015 -0.00159 0.00024 -0.00135 1.87658 A14 1.90759 -0.00026 0.00051 0.00032 0.00083 1.90842 A15 2.04122 0.00044 0.00146 -0.00165 -0.00019 2.04103 A16 1.86380 0.00006 -0.00012 -0.00003 -0.00015 1.86365 A17 1.86097 -0.00041 -0.00144 -0.00092 -0.00237 1.85860 A18 1.90403 0.00028 0.00095 0.00208 0.00303 1.90707 A19 1.91945 0.00001 -0.00005 0.00055 0.00050 1.91995 A20 1.94808 -0.00044 -0.00027 -0.00057 -0.00084 1.94724 A21 1.85213 0.00080 0.00217 -0.00131 0.00086 1.85298 A22 1.91280 0.00016 -0.00021 0.00003 -0.00018 1.91261 A23 1.87879 -0.00006 -0.00037 0.00098 0.00061 1.87940 A24 1.95063 -0.00045 -0.00122 0.00037 -0.00085 1.94978 A25 1.92476 -0.00006 -0.00051 0.00048 -0.00003 1.92473 A26 1.92878 0.00007 -0.00036 0.00100 0.00064 1.92942 A27 1.93060 0.00005 -0.00041 0.00042 0.00002 1.93062 A28 1.89317 0.00002 0.00026 -0.00020 0.00006 1.89323 A29 1.88211 -0.00006 0.00080 -0.00147 -0.00067 1.88144 A30 1.90334 -0.00002 0.00027 -0.00031 -0.00005 1.90329 A31 1.90902 0.00010 0.00002 0.00038 0.00040 1.90942 A32 1.93020 -0.00011 -0.00031 0.00000 -0.00031 1.92989 A33 1.92097 0.00004 -0.00044 0.00069 0.00026 1.92123 A34 1.89487 0.00003 0.00023 -0.00015 0.00008 1.89495 A35 1.90826 -0.00002 0.00035 -0.00029 0.00006 1.90833 A36 1.90019 -0.00004 0.00017 -0.00066 -0.00049 1.89970 A37 1.98582 -0.00148 -0.00131 -0.00189 -0.00320 1.98262 A38 1.89039 -0.00026 -0.00125 -0.00014 -0.00138 1.88901 A39 1.77672 -0.00018 -0.00174 0.00025 -0.00149 1.77523 D1 0.84542 -0.00039 -0.00420 0.00303 -0.00117 0.84425 D2 3.12366 0.00018 0.00028 0.00158 0.00186 3.12552 D3 -1.09027 0.00022 -0.00160 0.00433 0.00273 -1.08754 D4 -1.26035 -0.00039 -0.00414 0.00305 -0.00109 -1.26144 D5 1.01789 0.00018 0.00034 0.00160 0.00194 1.01984 D6 3.08714 0.00022 -0.00154 0.00435 0.00281 3.08995 D7 2.94666 -0.00041 -0.00402 0.00259 -0.00143 2.94523 D8 -1.05828 0.00016 0.00047 0.00113 0.00160 -1.05668 D9 1.01097 0.00021 -0.00142 0.00389 0.00247 1.01344 D10 -1.28738 0.00009 -0.01134 -0.00905 -0.02039 -1.30777 D11 2.97820 0.00024 -0.01061 -0.00931 -0.01992 2.95829 D12 0.80473 -0.00027 -0.01348 -0.01114 -0.02462 0.78011 D13 2.73013 -0.00008 -0.01491 -0.00783 -0.02274 2.70739 D14 0.71253 0.00006 -0.01417 -0.00810 -0.02227 0.69026 D15 -1.46094 -0.00045 -0.01705 -0.00993 -0.02698 -1.48792 D16 0.72003 -0.00025 -0.01379 -0.00965 -0.02345 0.69658 D17 -1.29758 -0.00011 -0.01306 -0.00992 -0.02297 -1.32055 D18 2.81214 -0.00062 -0.01593 -0.01175 -0.02768 2.78446 D19 -1.12284 -0.00002 0.00175 -0.00226 -0.00050 -1.12335 D20 3.07430 -0.00005 0.00165 -0.00231 -0.00066 3.07364 D21 0.97401 0.00004 0.00192 -0.00194 -0.00002 0.97399 D22 1.15417 0.00006 0.00494 -0.00388 0.00106 1.15523 D23 -0.93187 0.00003 0.00484 -0.00394 0.00090 -0.93097 D24 -3.03216 0.00012 0.00511 -0.00356 0.00154 -3.03062 D25 3.09194 -0.00001 0.00378 -0.00385 -0.00007 3.09187 D26 1.00590 -0.00004 0.00368 -0.00391 -0.00023 1.00567 D27 -1.09439 0.00005 0.00395 -0.00354 0.00041 -1.09398 D28 -1.11437 0.00008 0.01311 0.02281 0.03592 -1.07844 D29 3.08762 0.00058 0.01429 0.02407 0.03836 3.12598 D30 1.00314 -0.00002 0.01252 0.02416 0.03668 1.03982 D31 -0.97061 0.00008 0.01059 -0.00064 0.00995 -0.96065 D32 -3.09751 0.00017 0.01107 -0.00066 0.01041 -3.08710 D33 1.05669 0.00046 0.01132 0.00007 0.01139 1.06807 D34 1.13050 -0.00015 0.00837 -0.00209 0.00628 1.13678 D35 -0.99641 -0.00006 0.00885 -0.00211 0.00674 -0.98967 D36 -3.12540 0.00023 0.00910 -0.00138 0.00772 -3.11768 D37 3.13731 -0.00015 0.00794 -0.00158 0.00636 -3.13951 D38 1.01041 -0.00006 0.00842 -0.00161 0.00682 1.01722 D39 -1.11858 0.00022 0.00867 -0.00087 0.00780 -1.11079 D40 1.09429 -0.00019 -0.00003 -0.00268 -0.00271 1.09158 D41 -0.99879 -0.00021 0.00020 -0.00338 -0.00318 -1.00197 D42 -3.10841 -0.00026 0.00038 -0.00393 -0.00355 -3.11196 D43 -1.03645 -0.00001 0.00036 -0.00301 -0.00265 -1.03910 D44 -3.12954 -0.00004 0.00059 -0.00371 -0.00312 -3.13266 D45 1.04403 -0.00009 0.00076 -0.00426 -0.00350 1.04054 D46 -3.11772 0.00023 0.00173 -0.00448 -0.00275 -3.12048 D47 1.07238 0.00021 0.00196 -0.00518 -0.00322 1.06916 D48 -1.03724 0.00016 0.00213 -0.00573 -0.00360 -1.04084 D49 -2.91177 -0.00033 -0.00114 -0.00339 -0.00453 -2.91630 D50 -0.85721 0.00006 -0.00027 -0.00294 -0.00321 -0.86042 D51 1.24405 -0.00005 -0.00150 -0.00205 -0.00356 1.24050 D52 -1.91463 -0.00010 -0.03306 0.03773 0.00467 -1.90997 Item Value Threshold Converged? Maximum Force 0.001840 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.112418 0.001800 NO RMS Displacement 0.020887 0.001200 NO Predicted change in Energy=-5.006505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.018065 0.279695 2.142390 2 6 0 -1.121333 -0.557835 1.452040 3 1 0 -0.301899 -1.255582 1.618192 4 1 0 -2.057756 -1.071202 1.660695 5 6 0 -1.110131 -0.086524 0.009810 6 6 0 0.035933 0.877928 -0.307455 7 1 0 -0.217895 1.845278 0.130269 8 1 0 0.095122 1.026513 -1.387839 9 6 0 1.413588 0.510846 0.225215 10 1 0 1.367702 0.357179 1.306254 11 6 0 2.439653 1.584441 -0.093307 12 1 0 2.169961 2.521137 0.394029 13 1 0 2.491839 1.757031 -1.169120 14 1 0 3.424287 1.292850 0.267954 15 6 0 -1.230169 -1.237256 -0.971472 16 1 0 -0.355865 -1.877614 -0.885793 17 1 0 -1.288410 -0.864313 -1.993774 18 1 0 -2.124901 -1.818543 -0.757887 19 8 0 -2.288081 0.805289 -0.184114 20 8 0 -3.423190 0.214091 0.010358 21 8 0 1.751969 -0.737039 -0.375570 22 8 0 2.880097 -1.269152 0.308763 23 1 0 3.572588 -1.173110 -0.352099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090277 0.000000 3 H 1.773345 1.089004 0.000000 4 H 1.771415 1.088104 1.766022 0.000000 5 C 2.165754 1.517328 2.146352 2.143129 0.000000 6 C 2.733229 2.548824 2.893806 3.472213 1.531108 7 H 2.672069 2.887599 3.440393 3.772684 2.131304 8 H 3.776167 3.472007 3.794971 4.281221 2.155206 9 C 3.105145 3.012142 2.829055 4.075991 2.602385 10 H 2.529232 2.655899 2.342194 3.728225 2.831484 11 C 4.319319 4.433741 4.302449 5.509596 3.924758 12 H 4.271340 4.629479 4.676781 5.690601 4.207913 13 H 5.046587 5.028329 4.964868 6.058512 4.214589 14 H 4.926915 5.048738 4.711912 6.130356 4.746606 15 C 3.470197 2.519299 2.751068 2.764195 1.517072 16 H 3.776557 2.791634 2.580654 3.167228 2.139866 17 H 4.299964 3.463448 3.764650 3.740299 2.156638 18 H 3.746905 2.735015 3.047295 2.532304 2.149187 19 O 2.702187 2.428252 3.382368 2.641513 1.490135 20 O 3.214730 2.823626 3.806248 2.498000 2.332512 21 O 3.879041 3.410005 2.909012 4.332672 2.960289 22 O 4.577858 4.221906 3.440914 5.123406 4.172517 23 H 5.422842 5.066199 4.347471 5.980175 4.820737 6 7 8 9 10 6 C 0.000000 7 H 1.091694 0.000000 8 H 1.092158 1.752999 0.000000 9 C 1.521978 2.109848 2.146208 0.000000 10 H 2.156119 2.472145 3.053786 1.092870 0.000000 11 C 2.514535 2.679661 2.735676 1.518839 2.148028 12 H 2.783216 2.495639 3.116715 2.154500 2.481631 13 H 2.747136 3.006469 2.515103 2.158650 3.057899 14 H 3.461820 3.686411 3.727724 2.157839 2.486582 15 C 2.553025 3.426448 2.656014 3.387826 3.805153 16 H 2.842709 3.861520 2.981509 3.173333 3.573521 17 H 2.762781 3.605474 2.420030 3.757096 4.408760 18 H 3.484688 4.224816 3.663289 4.348959 4.603555 19 O 2.328418 2.337965 2.679094 3.735853 3.973255 20 O 3.536555 3.598481 3.872145 4.850634 4.965126 21 O 2.357443 3.287035 2.622966 1.425715 2.042916 22 O 3.616482 4.396486 3.988060 2.307818 2.434600 23 H 4.088603 4.869405 4.243097 2.798264 3.154908 11 12 13 14 15 11 C 0.000000 12 H 1.089784 0.000000 13 H 1.090818 1.769434 0.000000 14 H 1.088595 1.760090 1.774854 0.000000 15 C 4.711766 5.248904 4.781021 5.440733 0.000000 16 H 4.519821 5.231324 4.626049 5.066806 1.087109 17 H 4.848363 5.396592 4.673519 5.654935 1.089762 18 H 5.732113 6.213338 5.853898 6.444114 1.088144 19 O 4.792368 4.811707 4.972291 5.750933 2.431275 20 O 6.021755 6.062426 6.225705 6.936716 2.807088 21 O 2.437591 3.373828 2.719837 2.707623 3.081958 22 O 2.915243 3.857182 3.390084 2.619478 4.305148 23 H 2.992424 4.021384 3.228199 2.547041 4.842954 16 17 18 19 20 16 H 0.000000 17 H 1.767495 0.000000 18 H 1.774637 1.771352 0.000000 19 O 3.379908 2.657401 2.690787 0.000000 20 O 3.819267 3.120382 2.531276 1.294530 0.000000 21 O 2.450348 3.446548 4.043011 4.328676 5.275970 22 O 3.502662 4.779333 5.146802 5.590733 6.482321 23 H 4.026648 5.140015 5.748271 6.187869 7.141191 21 22 23 21 O 0.000000 22 O 1.422719 0.000000 23 H 1.872261 0.962033 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 -1.012318 0.227039 2.138495 2 6 0 -1.113978 -0.593190 1.427443 3 1 0 -0.292258 -1.292422 1.575019 4 1 0 -2.048599 -1.114453 1.624267 5 6 0 -1.106034 -0.085763 -0.002500 6 6 0 0.036745 0.889800 -0.296819 7 1 0 -0.219401 1.845079 0.165380 8 1 0 0.094101 1.065659 -1.373199 9 6 0 1.416170 0.513599 0.224792 10 1 0 1.372132 0.332683 1.301683 11 6 0 2.438623 1.597940 -0.067895 12 1 0 2.166770 2.521281 0.443149 13 1 0 2.488911 1.797660 -1.139094 14 1 0 3.424585 1.300329 0.284734 15 6 0 -1.223905 -1.211835 -1.012241 16 1 0 -0.347590 -1.851509 -0.943738 17 1 0 -1.284572 -0.813503 -2.024778 18 1 0 -2.116627 -1.800994 -0.812247 19 8 0 -2.286882 0.807092 -0.172530 20 8 0 -3.419975 0.207781 0.008400 21 8 0 1.757493 -0.717775 -0.407568 22 8 0 2.888079 -1.263515 0.261813 23 1 0 3.579431 -1.148817 -0.397266 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5173610 0.7119887 0.6450093 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 598.5252803906 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 598.5094797417 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.61D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p028.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001296 -0.000631 -0.000192 Ang= -0.17 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) = -537.185703074 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000027491 0.000056600 -0.000036510 2 6 0.000032085 -0.000190147 -0.000057479 3 1 0.000030496 0.000016298 -0.000049707 4 1 0.000016580 0.000056516 -0.000021646 5 6 -0.000035822 -0.000046850 0.000428689 6 6 0.000060889 0.000119131 -0.000181018 7 1 -0.000023574 0.000007488 0.000016154 8 1 0.000012042 0.000000008 0.000018159 9 6 -0.000223605 0.000217806 0.000162683 10 1 0.000054277 -0.000000535 -0.000081851 11 6 -0.000118958 -0.000163601 -0.000110508 12 1 -0.000010666 -0.000004761 0.000040675 13 1 -0.000000565 -0.000020387 -0.000003790 14 1 0.000078649 0.000054642 0.000080174 15 6 -0.000106698 0.000182124 0.000051815 16 1 0.000029730 0.000021448 0.000058817 17 1 -0.000035173 0.000070936 -0.000005502 18 1 -0.000096476 -0.000022928 0.000045126 19 8 0.001007925 0.000542086 -0.000233038 20 8 -0.000846645 -0.000690475 -0.000018266 21 8 -0.000183931 0.000042229 -0.000199931 22 8 0.000192483 -0.000152830 0.000233247 23 1 0.000194450 -0.000094799 -0.000136293 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007925 RMS 0.000221363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001055420 RMS 0.000144558 Search for a local minimum. Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.91D-05 DEPred=-5.01D-05 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 8.2203D-01 3.0011D-01 Trust test= 7.81D-01 RLast= 1.00D-01 DXMaxT set to 4.89D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00224 0.00318 0.00386 0.00420 0.00425 Eigenvalues --- 0.00529 0.00637 0.01163 0.03218 0.03798 Eigenvalues --- 0.04406 0.04756 0.04941 0.05583 0.05603 Eigenvalues --- 0.05662 0.05698 0.05794 0.05802 0.06332 Eigenvalues --- 0.07412 0.08074 0.09003 0.12744 0.14862 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16082 0.16121 0.16346 Eigenvalues --- 0.17055 0.17696 0.19993 0.22137 0.24378 Eigenvalues --- 0.25671 0.28169 0.29205 0.29698 0.30122 Eigenvalues --- 0.30655 0.32965 0.33970 0.34001 0.34056 Eigenvalues --- 0.34087 0.34102 0.34151 0.34197 0.34244 Eigenvalues --- 0.34329 0.34373 0.34577 0.35073 0.38467 Eigenvalues --- 0.41729 0.51504 0.60365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.05761455D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.65052 0.19708 0.15240 Iteration 1 RMS(Cart)= 0.00652968 RMS(Int)= 0.00008353 Iteration 2 RMS(Cart)= 0.00008781 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06032 0.00002 -0.00040 0.00073 0.00033 2.06065 R2 2.05792 0.00000 -0.00037 0.00067 0.00030 2.05822 R3 2.05622 -0.00005 -0.00046 0.00074 0.00028 2.05650 R4 2.86733 -0.00014 -0.00080 0.00086 0.00006 2.86739 R5 2.89337 0.00006 -0.00022 0.00033 0.00011 2.89349 R6 2.86685 -0.00027 -0.00100 0.00106 0.00007 2.86692 R7 2.81595 -0.00018 0.00047 -0.00105 -0.00058 2.81537 R8 2.06300 0.00002 -0.00038 0.00071 0.00033 2.06333 R9 2.06388 -0.00002 -0.00044 0.00071 0.00028 2.06416 R10 2.87612 0.00001 -0.00022 0.00056 0.00034 2.87646 R11 2.06523 -0.00008 -0.00060 0.00086 0.00027 2.06549 R12 2.87019 -0.00013 -0.00084 0.00097 0.00013 2.87032 R13 2.69421 0.00027 -0.00013 0.00074 0.00061 2.69482 R14 2.05939 0.00002 -0.00041 0.00075 0.00034 2.05973 R15 2.06135 0.00000 -0.00045 0.00076 0.00031 2.06166 R16 2.05715 0.00008 -0.00050 0.00101 0.00051 2.05766 R17 2.05434 0.00002 -0.00039 0.00061 0.00022 2.05456 R18 2.05935 0.00003 -0.00041 0.00076 0.00035 2.05970 R19 2.05629 0.00010 -0.00040 0.00086 0.00046 2.05676 R20 2.44631 0.00106 -0.00040 0.00205 0.00165 2.44796 R21 2.68855 0.00045 0.00109 -0.00049 0.00061 2.68915 R22 1.81798 0.00022 -0.00088 0.00182 0.00094 1.81892 A1 1.90108 0.00007 0.00012 0.00008 0.00020 1.90128 A2 1.89919 0.00003 0.00020 -0.00029 -0.00009 1.89910 A3 1.94179 -0.00008 -0.00017 -0.00017 -0.00034 1.94145 A4 1.89233 0.00006 -0.00012 0.00059 0.00047 1.89280 A5 1.91610 -0.00005 -0.00004 -0.00011 -0.00016 1.91595 A6 1.91258 -0.00001 0.00001 -0.00007 -0.00006 1.91252 A7 1.98029 0.00000 0.00029 -0.00003 0.00026 1.98055 A8 1.95910 -0.00001 -0.00001 0.00008 0.00007 1.95917 A9 1.87943 0.00015 -0.00006 0.00067 0.00061 1.88004 A10 1.98558 0.00002 0.00019 0.00028 0.00046 1.98604 A11 1.75967 0.00005 0.00028 -0.00061 -0.00034 1.75933 A12 1.88308 -0.00022 -0.00075 -0.00045 -0.00121 1.88188 A13 1.87658 0.00001 -0.00009 -0.00017 -0.00026 1.87631 A14 1.90842 0.00005 -0.00011 0.00037 0.00026 1.90867 A15 2.04103 -0.00010 0.00058 -0.00109 -0.00051 2.04052 A16 1.86365 -0.00001 0.00001 0.00006 0.00007 1.86372 A17 1.85860 0.00007 0.00032 -0.00067 -0.00035 1.85825 A18 1.90707 0.00000 -0.00072 0.00153 0.00080 1.90787 A19 1.91995 0.00004 -0.00019 0.00067 0.00048 1.92043 A20 1.94724 -0.00004 0.00020 -0.00064 -0.00045 1.94680 A21 1.85298 0.00002 0.00047 -0.00031 0.00016 1.85314 A22 1.91261 0.00000 -0.00001 -0.00008 -0.00009 1.91252 A23 1.87940 0.00000 -0.00034 0.00066 0.00032 1.87972 A24 1.94978 -0.00001 -0.00013 -0.00024 -0.00038 1.94940 A25 1.92473 -0.00006 -0.00017 -0.00012 -0.00029 1.92444 A26 1.92942 -0.00001 -0.00035 0.00063 0.00028 1.92970 A27 1.93062 0.00008 -0.00015 0.00048 0.00033 1.93096 A28 1.89323 0.00003 0.00007 0.00005 0.00012 1.89335 A29 1.88144 -0.00004 0.00052 -0.00112 -0.00061 1.88083 A30 1.90329 0.00000 0.00011 0.00003 0.00014 1.90343 A31 1.90942 -0.00007 -0.00013 0.00004 -0.00009 1.90933 A32 1.92989 -0.00006 0.00000 -0.00033 -0.00033 1.92956 A33 1.92123 -0.00004 -0.00024 0.00019 -0.00005 1.92117 A34 1.89495 0.00008 0.00005 0.00033 0.00038 1.89533 A35 1.90833 0.00005 0.00010 0.00009 0.00019 1.90852 A36 1.89970 0.00004 0.00023 -0.00032 -0.00009 1.89961 A37 1.98262 -0.00044 0.00066 -0.00281 -0.00215 1.98047 A38 1.88901 0.00034 0.00004 0.00030 0.00035 1.88935 A39 1.77523 0.00015 -0.00009 0.00019 0.00010 1.77533 D1 0.84425 0.00005 -0.00107 0.00182 0.00075 0.84500 D2 3.12552 0.00008 -0.00055 0.00227 0.00172 3.12724 D3 -1.08754 -0.00010 -0.00152 0.00218 0.00066 -1.08688 D4 -1.26144 0.00006 -0.00108 0.00191 0.00082 -1.26061 D5 1.01984 0.00008 -0.00056 0.00235 0.00179 1.02163 D6 3.08995 -0.00010 -0.00153 0.00227 0.00074 3.09069 D7 2.94523 0.00003 -0.00092 0.00130 0.00038 2.94562 D8 -1.05668 0.00005 -0.00040 0.00174 0.00135 -1.05533 D9 1.01344 -0.00013 -0.00136 0.00166 0.00030 1.01374 D10 -1.30777 -0.00005 0.00312 -0.00574 -0.00262 -1.31039 D11 2.95829 -0.00006 0.00321 -0.00591 -0.00270 2.95559 D12 0.78011 -0.00002 0.00384 -0.00746 -0.00362 0.77649 D13 2.70739 -0.00006 0.00268 -0.00609 -0.00341 2.70398 D14 0.69026 -0.00008 0.00278 -0.00626 -0.00348 0.68678 D15 -1.48792 -0.00003 0.00341 -0.00781 -0.00440 -1.49232 D16 0.69658 0.00015 0.00332 -0.00532 -0.00200 0.69459 D17 -1.32055 0.00014 0.00342 -0.00549 -0.00207 -1.32262 D18 2.78446 0.00018 0.00405 -0.00704 -0.00299 2.78147 D19 -1.12335 0.00001 0.00079 -0.00154 -0.00075 -1.12409 D20 3.07364 -0.00001 0.00081 -0.00177 -0.00096 3.07268 D21 0.97399 0.00001 0.00069 -0.00128 -0.00060 0.97340 D22 1.15523 0.00003 0.00137 -0.00125 0.00012 1.15536 D23 -0.93097 0.00001 0.00139 -0.00148 -0.00009 -0.93106 D24 -3.03062 0.00002 0.00127 -0.00099 0.00027 -3.03034 D25 3.09187 -0.00003 0.00136 -0.00212 -0.00076 3.09111 D26 1.00567 -0.00004 0.00138 -0.00235 -0.00097 1.00469 D27 -1.09398 -0.00003 0.00125 -0.00186 -0.00061 -1.09459 D28 -1.07844 -0.00012 -0.00793 -0.02239 -0.03032 -1.10876 D29 3.12598 -0.00021 -0.00836 -0.02234 -0.03070 3.09528 D30 1.03982 -0.00017 -0.00840 -0.02217 -0.03057 1.00924 D31 -0.96065 -0.00002 0.00026 0.00222 0.00248 -0.95817 D32 -3.08710 -0.00001 0.00027 0.00230 0.00257 -3.08453 D33 1.06807 0.00001 0.00002 0.00317 0.00319 1.07126 D34 1.13678 -0.00002 0.00076 0.00079 0.00155 1.13833 D35 -0.98967 -0.00001 0.00077 0.00087 0.00164 -0.98803 D36 -3.11768 0.00001 0.00052 0.00174 0.00226 -3.11542 D37 -3.13951 0.00000 0.00058 0.00126 0.00184 -3.13767 D38 1.01722 0.00001 0.00059 0.00133 0.00193 1.01915 D39 -1.11079 0.00003 0.00034 0.00221 0.00255 -1.10824 D40 1.09158 0.00001 0.00094 -0.00378 -0.00284 1.08874 D41 -1.00197 0.00001 0.00118 -0.00416 -0.00298 -1.00495 D42 -3.11196 -0.00003 0.00137 -0.00494 -0.00357 -3.11553 D43 -1.03910 -0.00001 0.00105 -0.00414 -0.00309 -1.04219 D44 -3.13266 -0.00001 0.00130 -0.00453 -0.00323 -3.13589 D45 1.04054 -0.00005 0.00149 -0.00531 -0.00382 1.03672 D46 -3.12048 0.00000 0.00157 -0.00476 -0.00319 -3.12367 D47 1.06916 0.00000 0.00182 -0.00515 -0.00333 1.06583 D48 -1.04084 -0.00004 0.00201 -0.00593 -0.00392 -1.04475 D49 -2.91630 -0.00005 0.00118 -0.00384 -0.00266 -2.91896 D50 -0.86042 0.00000 0.00103 -0.00289 -0.00186 -0.86228 D51 1.24050 -0.00001 0.00071 -0.00271 -0.00199 1.23850 D52 -1.90997 -0.00016 -0.01331 -0.00125 -0.01455 -1.92452 Item Value Threshold Converged? Maximum Force 0.001055 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.051713 0.001800 NO RMS Displacement 0.006534 0.001200 NO Predicted change in Energy=-1.162617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.013385 0.279587 2.144928 2 6 0 -1.118226 -0.557932 1.454528 3 1 0 -0.298356 -1.255922 1.618524 4 1 0 -2.054607 -1.070992 1.664891 5 6 0 -1.109885 -0.085857 0.012497 6 6 0 0.036214 0.877830 -0.307254 7 1 0 -0.217290 1.845985 0.129311 8 1 0 0.094824 1.024819 -1.388036 9 6 0 1.413820 0.511228 0.226384 10 1 0 1.367790 0.357400 1.307536 11 6 0 2.439223 1.585692 -0.091664 12 1 0 2.166711 2.522960 0.393400 13 1 0 2.494169 1.756428 -1.167803 14 1 0 3.423602 1.296741 0.273213 15 6 0 -1.234503 -1.235800 -0.969193 16 1 0 -0.360646 -1.877369 -0.886597 17 1 0 -1.295656 -0.861684 -1.991093 18 1 0 -2.129618 -1.816064 -0.753198 19 8 0 -2.287086 0.806930 -0.179140 20 8 0 -3.422775 0.205271 -0.017007 21 8 0 1.753768 -0.736332 -0.374962 22 8 0 2.884111 -1.266810 0.307650 23 1 0 3.572845 -1.182003 -0.359372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090450 0.000000 3 H 1.773740 1.089160 0.000000 4 H 1.771621 1.088253 1.766569 0.000000 5 C 2.165669 1.517359 2.146382 2.143221 0.000000 6 C 2.733633 2.549121 2.893692 3.472578 1.531168 7 H 2.673963 2.889066 3.441824 3.773923 2.131287 8 H 3.776948 3.472285 3.794176 4.281687 2.155555 9 C 3.102547 3.010432 2.827087 4.074643 2.602181 10 H 2.525327 2.653246 2.339992 3.725695 2.830632 11 C 4.316105 4.431848 4.300448 5.507991 3.924423 12 H 4.267737 4.626953 4.675193 5.687944 4.205602 13 H 5.045610 5.028149 4.963473 6.058863 4.216198 14 H 4.921866 5.046138 4.709450 6.128107 4.746794 15 C 3.470308 2.519414 2.751919 2.763716 1.517107 16 H 3.777389 2.792079 2.581803 3.166992 2.139917 17 H 4.299865 3.463531 3.765550 3.739791 2.156569 18 H 3.746580 2.734934 3.048335 2.531386 2.149363 19 O 2.702165 2.428571 3.382603 2.642175 1.489830 20 O 3.238000 2.838810 3.817335 2.515852 2.331327 21 O 3.878024 3.409869 2.907778 4.333211 2.962052 22 O 4.577926 4.223332 3.441890 5.125562 4.175377 23 H 5.425981 5.068120 4.347843 5.981487 4.823670 6 7 8 9 10 6 C 0.000000 7 H 1.091870 0.000000 8 H 1.092305 1.753303 0.000000 9 C 1.522158 2.109863 2.147063 0.000000 10 H 2.156731 2.473172 3.054832 1.093011 0.000000 11 C 2.514359 2.678366 2.737036 1.518907 2.148123 12 H 2.781436 2.492288 3.116192 2.154484 2.482654 13 H 2.748458 3.007082 2.518057 2.159035 3.058319 14 H 3.462199 3.684898 3.730208 2.158343 2.485668 15 C 2.553491 3.426198 2.655737 3.390447 3.807060 16 H 2.843282 3.862122 2.980200 3.176925 3.577136 17 H 2.763168 3.604228 2.419918 3.760764 4.411469 18 H 3.485220 4.224503 3.663575 4.351072 4.604610 19 O 2.327910 2.336414 2.680000 3.734782 3.971196 20 O 3.535702 3.603954 3.863274 4.852371 4.972632 21 O 2.357985 3.287511 2.622988 1.426040 2.043533 22 O 3.617748 4.397725 3.988362 2.308631 2.436608 23 H 4.093090 4.875721 4.245568 2.805625 3.163955 11 12 13 14 15 11 C 0.000000 12 H 1.089964 0.000000 13 H 1.090983 1.769790 0.000000 14 H 1.088866 1.760066 1.775299 0.000000 15 C 4.714567 5.249113 4.784963 5.445666 0.000000 16 H 4.523713 5.233433 4.629635 5.073526 1.087226 17 H 4.852504 5.397184 4.679218 5.661914 1.089946 18 H 5.734447 6.212910 5.857815 6.448358 1.088389 19 O 4.790837 4.807168 4.973872 5.749477 2.429991 20 O 6.022803 6.064855 6.224199 6.938906 2.787808 21 O 2.437602 3.374002 2.718574 2.709588 3.087449 22 O 2.914472 3.858027 3.386589 2.619929 4.312107 23 H 3.002816 4.033687 3.232875 2.562540 4.846172 16 17 18 19 20 16 H 0.000000 17 H 1.767985 0.000000 18 H 1.775054 1.771643 0.000000 19 O 3.378924 2.655255 2.689690 0.000000 20 O 3.803973 3.091932 2.509985 1.295404 0.000000 21 O 2.456518 3.453487 4.048403 4.329954 5.273646 22 O 3.511047 4.787357 5.154081 5.592731 6.484538 23 H 4.029126 5.144650 5.751106 6.190891 7.140060 21 22 23 21 O 0.000000 22 O 1.423039 0.000000 23 H 1.872941 0.962531 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 -1.003127 0.226850 2.144755 2 6 0 -1.108688 -0.592949 1.433510 3 1 0 -0.286810 -1.293146 1.576726 4 1 0 -2.043262 -1.113233 1.633931 5 6 0 -1.106421 -0.084105 0.004016 6 6 0 0.036556 0.889906 -0.294951 7 1 0 -0.217392 1.846025 0.167137 8 1 0 0.091039 1.064633 -1.371814 9 6 0 1.416793 0.512724 0.224323 10 1 0 1.374905 0.331178 1.301336 11 6 0 2.438853 1.597174 -0.069686 12 1 0 2.166132 2.521133 0.440161 13 1 0 2.489639 1.795512 -1.141286 14 1 0 3.425108 1.301092 0.284243 15 6 0 -1.232148 -1.208813 -1.006350 16 1 0 -0.356686 -1.850409 -0.943251 17 1 0 -1.297684 -0.808798 -2.018119 18 1 0 -2.125298 -1.796334 -0.802163 19 8 0 -2.286125 0.810765 -0.160599 20 8 0 -3.419994 0.202718 -0.009965 21 8 0 1.757175 -0.718306 -0.409945 22 8 0 2.891014 -1.263653 0.254920 23 1 0 3.577208 -1.160325 -0.412108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5181915 0.7116205 0.6447512 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 598.4490212664 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 598.4332274485 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.61D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p028.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000222 -0.000487 0.000135 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185706756 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000027372 -0.000061133 -0.000072183 2 6 -0.000127210 0.000017996 -0.000031479 3 1 -0.000096447 0.000050984 -0.000029622 4 1 0.000043255 0.000036565 -0.000037508 5 6 -0.000039972 -0.000029321 -0.000225207 6 6 0.000157026 -0.000020536 0.000038553 7 1 -0.000007859 -0.000079670 -0.000025004 8 1 0.000047529 -0.000045322 0.000151006 9 6 0.000097978 0.000231021 -0.000045670 10 1 0.000030699 0.000011251 -0.000183538 11 6 0.000067299 -0.000061742 0.000035114 12 1 -0.000008924 -0.000075386 -0.000036092 13 1 -0.000031290 -0.000045475 0.000111654 14 1 -0.000099270 0.000019908 -0.000044441 15 6 0.000131093 -0.000067388 0.000073029 16 1 0.000026726 0.000075541 0.000029418 17 1 -0.000009638 0.000009969 0.000104959 18 1 0.000177175 0.000087524 -0.000037120 19 8 0.000215260 -0.000072256 0.000064837 20 8 -0.000393615 0.000025811 0.000181814 21 8 -0.000325971 0.000067731 -0.000183140 22 8 0.000424782 -0.000057036 -0.000028687 23 1 -0.000251252 -0.000019036 0.000189305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424782 RMS 0.000124021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000428685 RMS 0.000113840 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= -3.68D-06 DEPred=-1.16D-05 R= 3.17D-01 Trust test= 3.17D-01 RLast= 5.73D-02 DXMaxT set to 4.89D-01 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00276 0.00361 0.00390 0.00420 0.00457 Eigenvalues --- 0.00541 0.00752 0.01147 0.03249 0.03874 Eigenvalues --- 0.04464 0.04762 0.04913 0.05547 0.05607 Eigenvalues --- 0.05667 0.05707 0.05792 0.05802 0.06396 Eigenvalues --- 0.07469 0.08289 0.08987 0.12722 0.14665 Eigenvalues --- 0.15972 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16009 0.16086 0.16164 0.16807 Eigenvalues --- 0.17147 0.18096 0.20461 0.22511 0.24904 Eigenvalues --- 0.26933 0.28091 0.29642 0.29730 0.30600 Eigenvalues --- 0.30850 0.32107 0.33968 0.34002 0.34056 Eigenvalues --- 0.34091 0.34101 0.34148 0.34235 0.34265 Eigenvalues --- 0.34350 0.34509 0.34824 0.35860 0.38422 Eigenvalues --- 0.41404 0.49573 0.58392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.12506441D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.52378 0.36023 0.07177 0.04423 Iteration 1 RMS(Cart)= 0.00512482 RMS(Int)= 0.00001955 Iteration 2 RMS(Cart)= 0.00002635 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06065 -0.00010 -0.00028 0.00017 -0.00011 2.06054 R2 2.05822 -0.00011 -0.00026 0.00013 -0.00013 2.05808 R3 2.05650 -0.00006 -0.00028 0.00019 -0.00009 2.05641 R4 2.86739 -0.00018 -0.00027 -0.00015 -0.00042 2.86697 R5 2.89349 0.00003 -0.00012 0.00018 0.00006 2.89355 R6 2.86692 -0.00021 -0.00034 -0.00017 -0.00051 2.86640 R7 2.81537 0.00008 0.00042 -0.00033 0.00009 2.81546 R8 2.06333 -0.00008 -0.00028 0.00019 -0.00009 2.06325 R9 2.06416 -0.00015 -0.00027 0.00006 -0.00021 2.06394 R10 2.87646 -0.00017 -0.00024 0.00006 -0.00018 2.87628 R11 2.06549 -0.00018 -0.00032 0.00002 -0.00030 2.06519 R12 2.87032 -0.00018 -0.00032 -0.00009 -0.00041 2.86991 R13 2.69482 -0.00002 -0.00034 0.00049 0.00015 2.69497 R14 2.05973 -0.00008 -0.00029 0.00021 -0.00009 2.05965 R15 2.06166 -0.00012 -0.00029 0.00013 -0.00016 2.06150 R16 2.05766 -0.00011 -0.00040 0.00030 -0.00010 2.05756 R17 2.05456 -0.00002 -0.00022 0.00018 -0.00004 2.05451 R18 2.05970 -0.00010 -0.00030 0.00019 -0.00011 2.05959 R19 2.05676 -0.00020 -0.00035 0.00013 -0.00021 2.05654 R20 2.44796 0.00036 -0.00093 0.00162 0.00069 2.44864 R21 2.68915 0.00025 0.00002 0.00077 0.00079 2.68994 R22 1.81892 -0.00031 -0.00073 0.00055 -0.00018 1.81874 A1 1.90128 0.00002 -0.00006 0.00029 0.00023 1.90151 A2 1.89910 0.00002 0.00010 -0.00009 0.00002 1.89912 A3 1.94145 -0.00001 0.00011 -0.00027 -0.00016 1.94129 A4 1.89280 0.00001 -0.00026 0.00037 0.00011 1.89291 A5 1.91595 0.00001 0.00006 -0.00007 -0.00001 1.91594 A6 1.91252 -0.00004 0.00003 -0.00021 -0.00018 1.91234 A7 1.98055 0.00023 -0.00003 0.00049 0.00046 1.98101 A8 1.95917 0.00001 -0.00005 -0.00016 -0.00021 1.95896 A9 1.88004 -0.00025 -0.00029 -0.00034 -0.00063 1.87941 A10 1.98604 -0.00029 -0.00020 -0.00042 -0.00062 1.98543 A11 1.75933 0.00007 0.00027 0.00018 0.00046 1.75979 A12 1.88188 0.00025 0.00034 0.00028 0.00062 1.88250 A13 1.87631 0.00000 0.00012 0.00018 0.00030 1.87661 A14 1.90867 0.00001 -0.00017 -0.00013 -0.00030 1.90837 A15 2.04052 -0.00001 0.00042 -0.00046 -0.00005 2.04047 A16 1.86372 0.00001 -0.00003 0.00018 0.00016 1.86387 A17 1.85825 0.00007 0.00030 0.00029 0.00059 1.85883 A18 1.90787 -0.00008 -0.00064 0.00001 -0.00062 1.90725 A19 1.92043 0.00001 -0.00029 0.00047 0.00018 1.92061 A20 1.94680 0.00012 0.00028 -0.00005 0.00024 1.94703 A21 1.85314 -0.00016 0.00005 -0.00036 -0.00031 1.85283 A22 1.91252 -0.00005 0.00004 0.00000 0.00004 1.91256 A23 1.87972 0.00001 -0.00026 0.00011 -0.00015 1.87956 A24 1.94940 0.00006 0.00015 -0.00016 -0.00001 1.94940 A25 1.92444 -0.00003 0.00009 -0.00029 -0.00020 1.92425 A26 1.92970 -0.00005 -0.00024 0.00007 -0.00017 1.92953 A27 1.93096 0.00001 -0.00020 0.00032 0.00012 1.93108 A28 1.89335 0.00003 -0.00004 0.00012 0.00009 1.89344 A29 1.88083 0.00002 0.00045 -0.00039 0.00006 1.88089 A30 1.90343 0.00002 -0.00003 0.00014 0.00011 1.90354 A31 1.90933 -0.00011 0.00000 -0.00039 -0.00039 1.90894 A32 1.92956 -0.00005 0.00016 -0.00042 -0.00025 1.92931 A33 1.92117 0.00005 -0.00005 0.00018 0.00013 1.92130 A34 1.89533 0.00006 -0.00017 0.00036 0.00019 1.89553 A35 1.90852 0.00004 -0.00006 0.00027 0.00020 1.90872 A36 1.89961 0.00001 0.00012 0.00001 0.00013 1.89973 A37 1.98047 0.00043 0.00126 -0.00095 0.00031 1.98078 A38 1.88935 -0.00009 -0.00013 0.00009 -0.00004 1.88931 A39 1.77533 -0.00007 -0.00005 -0.00014 -0.00019 1.77514 D1 0.84500 0.00010 -0.00065 0.00094 0.00029 0.84528 D2 3.12724 -0.00011 -0.00100 0.00064 -0.00037 3.12687 D3 -1.08688 0.00004 -0.00080 0.00067 -0.00013 -1.08701 D4 -1.26061 0.00007 -0.00069 0.00080 0.00010 -1.26051 D5 1.02163 -0.00013 -0.00104 0.00050 -0.00055 1.02108 D6 3.09069 0.00002 -0.00084 0.00053 -0.00031 3.09039 D7 2.94562 0.00008 -0.00043 0.00052 0.00009 2.94570 D8 -1.05533 -0.00012 -0.00078 0.00022 -0.00056 -1.05589 D9 1.01374 0.00003 -0.00057 0.00025 -0.00033 1.01341 D10 -1.31039 0.00004 0.00245 0.00295 0.00540 -1.30499 D11 2.95559 0.00002 0.00251 0.00270 0.00521 2.96080 D12 0.77649 0.00013 0.00320 0.00316 0.00636 0.78285 D13 2.70398 0.00010 0.00273 0.00311 0.00585 2.70983 D14 0.68678 0.00008 0.00279 0.00287 0.00566 0.69244 D15 -1.49232 0.00018 0.00348 0.00333 0.00681 -1.48552 D16 0.69459 -0.00011 0.00226 0.00286 0.00511 0.69970 D17 -1.32262 -0.00013 0.00231 0.00261 0.00493 -1.31769 D18 2.78147 -0.00002 0.00300 0.00307 0.00607 2.78754 D19 -1.12409 -0.00010 0.00059 -0.00225 -0.00166 -1.12575 D20 3.07268 -0.00007 0.00070 -0.00220 -0.00149 3.07118 D21 0.97340 -0.00009 0.00048 -0.00206 -0.00157 0.97182 D22 1.15536 -0.00003 0.00033 -0.00209 -0.00177 1.15359 D23 -0.93106 -0.00001 0.00043 -0.00204 -0.00160 -0.93266 D24 -3.03034 -0.00003 0.00022 -0.00190 -0.00168 -3.03202 D25 3.09111 0.00005 0.00076 -0.00192 -0.00116 3.08995 D26 1.00469 0.00008 0.00087 -0.00186 -0.00099 1.00370 D27 -1.09459 0.00006 0.00065 -0.00172 -0.00107 -1.09566 D28 -1.10876 0.00019 0.01161 0.00431 0.01592 -1.09284 D29 3.09528 0.00000 0.01163 0.00381 0.01544 3.11073 D30 1.00924 0.00020 0.01159 0.00408 0.01567 1.02491 D31 -0.95817 -0.00002 -0.00125 -0.00127 -0.00253 -0.96070 D32 -3.08453 -0.00005 -0.00130 -0.00157 -0.00286 -3.08739 D33 1.07126 -0.00010 -0.00168 -0.00111 -0.00279 1.06847 D34 1.13833 0.00003 -0.00061 -0.00112 -0.00173 1.13660 D35 -0.98803 0.00000 -0.00065 -0.00141 -0.00206 -0.99010 D36 -3.11542 -0.00004 -0.00104 -0.00095 -0.00199 -3.11741 D37 -3.13767 0.00004 -0.00080 -0.00074 -0.00154 -3.13922 D38 1.01915 0.00001 -0.00084 -0.00104 -0.00188 1.01727 D39 -1.10824 -0.00004 -0.00123 -0.00058 -0.00181 -1.11005 D40 1.08874 0.00004 0.00167 -0.00232 -0.00066 1.08808 D41 -1.00495 0.00005 0.00181 -0.00234 -0.00053 -1.00548 D42 -3.11553 0.00005 0.00215 -0.00278 -0.00063 -3.11616 D43 -1.04219 -0.00002 0.00182 -0.00289 -0.00107 -1.04327 D44 -3.13589 -0.00001 0.00196 -0.00291 -0.00094 -3.13683 D45 1.03672 -0.00001 0.00230 -0.00335 -0.00105 1.03568 D46 -3.12367 -0.00005 0.00202 -0.00292 -0.00090 -3.12457 D47 1.06583 -0.00003 0.00216 -0.00294 -0.00077 1.06505 D48 -1.04475 -0.00003 0.00250 -0.00338 -0.00088 -1.04563 D49 -2.91896 0.00006 0.00167 -0.00176 -0.00008 -2.91904 D50 -0.86228 -0.00001 0.00123 -0.00134 -0.00011 -0.86239 D51 1.23850 -0.00002 0.00121 -0.00137 -0.00017 1.23834 D52 -1.92452 -0.00001 0.00300 -0.01156 -0.00855 -1.93307 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.019009 0.001800 NO RMS Displacement 0.005122 0.001200 NO Predicted change in Energy=-5.697335D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.022015 0.282518 2.144045 2 6 0 -1.122724 -0.555987 1.454320 3 1 0 -0.302353 -1.252383 1.622067 4 1 0 -2.059042 -1.070320 1.661580 5 6 0 -1.109846 -0.085492 0.012039 6 6 0 0.035705 0.879724 -0.305211 7 1 0 -0.218016 1.846632 0.133874 8 1 0 0.093993 1.029311 -1.385540 9 6 0 1.413703 0.511763 0.226199 10 1 0 1.369175 0.356696 1.307078 11 6 0 2.439503 1.585458 -0.092130 12 1 0 2.167908 2.522574 0.393638 13 1 0 2.493494 1.756589 -1.168169 14 1 0 3.423964 1.295728 0.271750 15 6 0 -1.228142 -1.236746 -0.968476 16 1 0 -0.352272 -1.875089 -0.882585 17 1 0 -1.287683 -0.863760 -1.990824 18 1 0 -2.121835 -1.819665 -0.754316 19 8 0 -2.288346 0.804675 -0.184118 20 8 0 -3.423452 0.205378 -0.006948 21 8 0 1.751655 -0.735537 -0.376994 22 8 0 2.882949 -1.267786 0.303531 23 1 0 3.568722 -1.190176 -0.367274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090391 0.000000 3 H 1.773780 1.089089 0.000000 4 H 1.771544 1.088203 1.766540 0.000000 5 C 2.165316 1.517137 2.146129 2.142858 0.000000 6 C 2.733913 2.549347 2.893884 3.472593 1.531201 7 H 2.670890 2.886979 3.438855 3.772515 2.131504 8 H 3.776393 3.472517 3.795908 4.281232 2.155282 9 C 3.108602 3.013608 2.829401 4.077164 2.602092 10 H 2.534522 2.657862 2.341443 3.730243 2.831643 11 C 4.322064 4.434721 4.302277 5.510495 3.924386 12 H 4.272866 4.629346 4.675632 5.690666 4.206103 13 H 5.049995 5.030158 4.965490 6.060072 4.215473 14 H 4.929382 5.049722 4.711864 6.131326 4.746646 15 C 3.469646 2.518827 2.751044 2.763202 1.516836 16 H 3.776813 2.791909 2.581383 3.167569 2.139376 17 H 4.299032 3.462795 3.764955 3.738678 2.156105 18 H 3.745567 2.733711 3.046230 2.530220 2.149133 19 O 2.701220 2.427871 3.382006 2.640983 1.489879 20 O 3.224845 2.829900 3.810514 2.504598 2.331896 21 O 3.883982 3.412917 2.912443 4.334659 2.960084 22 O 4.586903 4.228048 3.447452 5.128992 4.174350 23 H 5.436029 5.072481 4.352766 5.983505 4.822157 6 7 8 9 10 6 C 0.000000 7 H 1.091825 0.000000 8 H 1.092192 1.753278 0.000000 9 C 1.522061 2.110191 2.146437 0.000000 10 H 2.156658 2.472952 3.054290 1.092853 0.000000 11 C 2.514301 2.679869 2.735622 1.518690 2.147846 12 H 2.780942 2.493393 3.113910 2.154118 2.482615 13 H 2.748512 3.009271 2.516702 2.158657 3.057882 14 H 3.462115 3.685990 3.729114 2.158199 2.485124 15 C 2.552778 3.426770 2.656501 3.385836 3.803059 16 H 2.841282 3.860366 2.981217 3.169406 3.569155 17 H 2.762677 3.606211 2.420561 3.755628 4.407331 18 H 3.484734 4.225534 3.664014 4.347067 4.601416 19 O 2.328414 2.339458 2.677576 3.736219 3.975149 20 O 3.536873 3.603938 3.866756 4.852454 4.971804 21 O 2.357691 3.287581 2.622918 1.426118 2.043370 22 O 3.617895 4.398223 3.988469 2.308995 2.436711 23 H 4.095186 4.879829 4.246967 2.809433 3.167692 11 12 13 14 15 11 C 0.000000 12 H 1.089918 0.000000 13 H 1.090899 1.769740 0.000000 14 H 1.088814 1.760023 1.775256 0.000000 15 C 4.710036 5.246047 4.780221 5.440007 0.000000 16 H 4.515995 5.226806 4.622665 5.064240 1.087202 17 H 4.847229 5.393888 4.673360 5.655285 1.089889 18 H 5.730545 6.210856 5.853386 6.443164 1.088276 19 O 4.792770 4.810737 4.973982 5.751473 2.430361 20 O 6.023796 6.065739 6.226150 6.939283 2.797078 21 O 2.437479 3.373786 2.717899 2.709894 3.079002 22 O 2.914480 3.858268 3.385914 2.620174 4.303491 23 H 3.009150 4.040518 3.237433 2.570803 4.834616 16 17 18 19 20 16 H 0.000000 17 H 1.768042 0.000000 18 H 1.775071 1.771585 0.000000 19 O 3.378961 2.655031 2.690727 0.000000 20 O 3.811461 3.104888 2.520628 1.295767 0.000000 21 O 2.445549 3.443612 4.040003 4.327940 5.272949 22 O 3.498906 4.777182 5.145043 5.592423 6.483618 23 H 4.013582 5.130997 5.738335 6.190172 7.139181 21 22 23 21 O 0.000000 22 O 1.423457 0.000000 23 H 1.873105 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 -1.014752 0.233989 2.141942 2 6 0 -1.114959 -0.588267 1.432854 3 1 0 -0.292694 -1.286540 1.582554 4 1 0 -2.049704 -1.109483 1.629763 5 6 0 -1.106021 -0.083907 0.002034 6 6 0 0.036724 0.891134 -0.294620 7 1 0 -0.218287 1.846849 0.167612 8 1 0 0.092516 1.066256 -1.371237 9 6 0 1.416605 0.513917 0.225291 10 1 0 1.374586 0.333335 1.302302 11 6 0 2.439354 1.597158 -0.069653 12 1 0 2.166629 2.521949 0.438581 13 1 0 2.490809 1.793707 -1.141466 14 1 0 3.425188 1.301194 0.285384 15 6 0 -1.223694 -1.212018 -1.005096 16 1 0 -0.346224 -1.850199 -0.935970 17 1 0 -1.286117 -0.815195 -2.018256 18 1 0 -2.115646 -1.801863 -0.802987 19 8 0 -2.286906 0.807931 -0.170806 20 8 0 -3.420308 0.202029 -0.005593 21 8 0 1.756148 -0.718054 -0.407772 22 8 0 2.889992 -1.263590 0.257823 23 1 0 3.574246 -1.168633 -0.412301 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5182379 0.7118138 0.6448781 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 598.4801562910 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 598.4643650203 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.61D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p028.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000945 0.000492 -0.000118 Ang= 0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185711427 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004260 -0.000036569 -0.000033012 2 6 0.000041028 -0.000029051 0.000037200 3 1 -0.000045143 0.000032442 -0.000004957 4 1 0.000072630 0.000037609 -0.000021869 5 6 -0.000108669 0.000061585 0.000033028 6 6 0.000019274 -0.000016837 0.000024687 7 1 0.000016874 -0.000062006 -0.000013172 8 1 0.000013465 -0.000015923 0.000060767 9 6 0.000146837 0.000065552 -0.000040272 10 1 -0.000012062 -0.000008724 -0.000060551 11 6 0.000073562 -0.000004986 0.000056455 12 1 -0.000011521 -0.000031799 -0.000031735 13 1 -0.000016680 -0.000023679 0.000062136 14 1 -0.000085514 -0.000012101 -0.000047257 15 6 -0.000001852 -0.000026361 -0.000034740 16 1 -0.000057269 0.000040390 -0.000008653 17 1 -0.000001295 -0.000017522 0.000048760 18 1 0.000050641 0.000036499 -0.000011060 19 8 0.000009392 -0.000123999 0.000019130 20 8 -0.000020031 0.000062768 -0.000042298 21 8 -0.000082054 0.000018354 -0.000097574 22 8 0.000214522 0.000008074 -0.000021034 23 1 -0.000220395 0.000046289 0.000126021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220395 RMS 0.000061953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256213 RMS 0.000050333 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= -4.67D-06 DEPred=-5.70D-06 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 3.44D-02 DXNew= 8.2203D-01 1.0316D-01 Trust test= 8.20D-01 RLast= 3.44D-02 DXMaxT set to 4.89D-01 ITU= 1 0 1 0 1 1 0 Eigenvalues --- 0.00279 0.00357 0.00397 0.00422 0.00466 Eigenvalues --- 0.00661 0.00783 0.01150 0.03266 0.03858 Eigenvalues --- 0.04446 0.04756 0.04973 0.05586 0.05605 Eigenvalues --- 0.05687 0.05709 0.05793 0.05804 0.06440 Eigenvalues --- 0.07478 0.08386 0.09008 0.12770 0.15233 Eigenvalues --- 0.15737 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16011 0.16022 0.16189 0.16846 Eigenvalues --- 0.17291 0.18491 0.20322 0.22334 0.25203 Eigenvalues --- 0.27285 0.28207 0.29600 0.29761 0.30726 Eigenvalues --- 0.30870 0.32726 0.33977 0.33996 0.34056 Eigenvalues --- 0.34093 0.34101 0.34153 0.34253 0.34343 Eigenvalues --- 0.34361 0.34509 0.34853 0.35657 0.38486 Eigenvalues --- 0.41896 0.51869 0.54649 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.53719446D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.67478 0.14651 0.11021 0.04681 0.02168 Iteration 1 RMS(Cart)= 0.00151364 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06054 -0.00005 -0.00009 -0.00002 -0.00012 2.06042 R2 2.05808 -0.00006 -0.00008 -0.00006 -0.00014 2.05794 R3 2.05641 -0.00008 -0.00010 -0.00008 -0.00019 2.05622 R4 2.86697 -0.00002 0.00000 -0.00012 -0.00012 2.86685 R5 2.89355 0.00002 -0.00007 0.00016 0.00009 2.89364 R6 2.86640 -0.00002 -0.00002 -0.00010 -0.00012 2.86629 R7 2.81546 -0.00003 0.00015 -0.00010 0.00004 2.81550 R8 2.06325 -0.00006 -0.00010 -0.00005 -0.00015 2.06310 R9 2.06394 -0.00006 -0.00006 -0.00010 -0.00016 2.06378 R10 2.87628 -0.00003 -0.00005 0.00001 -0.00004 2.87624 R11 2.06519 -0.00006 -0.00006 -0.00012 -0.00018 2.06501 R12 2.86991 -0.00009 -0.00003 -0.00024 -0.00027 2.86964 R13 2.69497 -0.00009 -0.00019 0.00008 -0.00011 2.69486 R14 2.05965 -0.00004 -0.00011 0.00001 -0.00009 2.05955 R15 2.06150 -0.00007 -0.00008 -0.00008 -0.00016 2.06134 R16 2.05756 -0.00009 -0.00015 -0.00006 -0.00021 2.05735 R17 2.05451 -0.00007 -0.00009 -0.00007 -0.00016 2.05436 R18 2.05959 -0.00005 -0.00010 -0.00003 -0.00013 2.05946 R19 2.05654 -0.00006 -0.00008 -0.00009 -0.00017 2.05637 R20 2.44864 -0.00002 -0.00061 0.00070 0.00009 2.44874 R21 2.68994 0.00003 -0.00022 0.00052 0.00030 2.69024 R22 1.81874 -0.00024 -0.00027 -0.00009 -0.00036 1.81838 A1 1.90151 0.00000 -0.00009 0.00011 0.00002 1.90153 A2 1.89912 0.00001 0.00004 0.00001 0.00005 1.89917 A3 1.94129 -0.00001 0.00009 -0.00012 -0.00003 1.94126 A4 1.89291 0.00000 -0.00014 0.00012 -0.00003 1.89288 A5 1.91594 0.00001 0.00002 0.00002 0.00005 1.91598 A6 1.91234 -0.00001 0.00007 -0.00013 -0.00005 1.91229 A7 1.98101 -0.00004 -0.00014 0.00002 -0.00012 1.98089 A8 1.95896 0.00002 0.00004 0.00001 0.00005 1.95901 A9 1.87941 0.00004 0.00011 0.00006 0.00017 1.87958 A10 1.98543 0.00001 0.00010 -0.00019 -0.00009 1.98534 A11 1.75979 0.00000 -0.00001 0.00005 0.00004 1.75983 A12 1.88250 -0.00003 -0.00011 0.00008 -0.00003 1.88246 A13 1.87661 -0.00003 -0.00004 -0.00011 -0.00014 1.87647 A14 1.90837 -0.00002 0.00002 -0.00004 -0.00002 1.90835 A15 2.04047 0.00010 0.00019 0.00024 0.00043 2.04091 A16 1.86387 0.00002 -0.00006 0.00008 0.00002 1.86390 A17 1.85883 -0.00003 -0.00004 -0.00008 -0.00012 1.85872 A18 1.90725 -0.00004 -0.00010 -0.00010 -0.00020 1.90705 A19 1.92061 -0.00003 -0.00018 0.00005 -0.00013 1.92048 A20 1.94703 0.00003 0.00005 0.00018 0.00023 1.94726 A21 1.85283 0.00002 0.00012 0.00004 0.00016 1.85300 A22 1.91256 0.00001 0.00001 0.00000 0.00001 1.91257 A23 1.87956 0.00000 -0.00007 -0.00014 -0.00020 1.87936 A24 1.94940 -0.00003 0.00007 -0.00014 -0.00007 1.94932 A25 1.92425 0.00000 0.00009 -0.00008 0.00001 1.92426 A26 1.92953 -0.00003 -0.00006 -0.00016 -0.00021 1.92931 A27 1.93108 -0.00003 -0.00012 0.00003 -0.00009 1.93099 A28 1.89344 0.00001 -0.00004 0.00005 0.00001 1.89345 A29 1.88089 0.00003 0.00018 0.00012 0.00029 1.88118 A30 1.90354 0.00002 -0.00004 0.00005 0.00000 1.90355 A31 1.90894 0.00000 0.00012 -0.00014 -0.00002 1.90891 A32 1.92931 0.00000 0.00015 -0.00016 -0.00002 1.92929 A33 1.92130 0.00000 -0.00007 0.00006 -0.00001 1.92129 A34 1.89553 0.00000 -0.00013 0.00015 0.00002 1.89555 A35 1.90872 0.00000 -0.00009 0.00011 0.00002 1.90875 A36 1.89973 0.00000 0.00002 -0.00001 0.00001 1.89974 A37 1.98078 0.00017 0.00044 0.00018 0.00062 1.98139 A38 1.88931 -0.00026 -0.00002 -0.00066 -0.00068 1.88863 A39 1.77514 -0.00015 0.00006 -0.00071 -0.00065 1.77448 D1 0.84528 0.00000 -0.00036 0.00008 -0.00027 0.84501 D2 3.12687 0.00000 -0.00030 -0.00016 -0.00046 3.12641 D3 -1.08701 -0.00001 -0.00034 -0.00001 -0.00036 -1.08737 D4 -1.26051 0.00000 -0.00032 0.00001 -0.00031 -1.26081 D5 1.02108 0.00000 -0.00026 -0.00023 -0.00049 1.02059 D6 3.09039 -0.00001 -0.00030 -0.00009 -0.00039 3.08999 D7 2.94570 0.00000 -0.00020 -0.00007 -0.00027 2.94543 D8 -1.05589 0.00000 -0.00014 -0.00031 -0.00046 -1.05635 D9 1.01341 0.00000 -0.00019 -0.00017 -0.00036 1.01306 D10 -1.30499 -0.00001 -0.00046 -0.00029 -0.00075 -1.30575 D11 2.96080 -0.00001 -0.00038 -0.00031 -0.00069 2.96011 D12 0.78285 -0.00002 -0.00041 -0.00032 -0.00073 0.78211 D13 2.70983 -0.00001 -0.00048 -0.00015 -0.00064 2.70919 D14 0.69244 -0.00001 -0.00041 -0.00017 -0.00057 0.69187 D15 -1.48552 -0.00002 -0.00044 -0.00018 -0.00061 -1.48613 D16 0.69970 0.00002 -0.00039 -0.00019 -0.00058 0.69912 D17 -1.31769 0.00002 -0.00031 -0.00020 -0.00052 -1.31821 D18 2.78754 0.00001 -0.00035 -0.00022 -0.00056 2.78698 D19 -1.12575 0.00002 0.00080 -0.00089 -0.00009 -1.12584 D20 3.07118 0.00002 0.00079 -0.00088 -0.00009 3.07109 D21 0.97182 0.00002 0.00072 -0.00080 -0.00008 0.97174 D22 1.15359 -0.00001 0.00073 -0.00102 -0.00030 1.15329 D23 -0.93266 -0.00001 0.00072 -0.00101 -0.00030 -0.93296 D24 -3.03202 -0.00001 0.00065 -0.00093 -0.00029 -3.03231 D25 3.08995 -0.00002 0.00071 -0.00102 -0.00031 3.08964 D26 1.00370 -0.00002 0.00070 -0.00101 -0.00031 1.00339 D27 -1.09566 -0.00002 0.00063 -0.00093 -0.00030 -1.09597 D28 -1.09284 -0.00004 -0.00156 -0.00077 -0.00234 -1.09518 D29 3.11073 -0.00001 -0.00145 -0.00084 -0.00229 3.10844 D30 1.02491 -0.00001 -0.00152 -0.00068 -0.00219 1.02272 D31 -0.96070 0.00001 0.00023 -0.00001 0.00022 -0.96048 D32 -3.08739 0.00000 0.00031 -0.00017 0.00015 -3.08725 D33 1.06847 0.00001 0.00013 -0.00013 0.00000 1.06847 D34 1.13660 0.00001 0.00028 -0.00006 0.00022 1.13682 D35 -0.99010 0.00000 0.00036 -0.00021 0.00015 -0.98994 D36 -3.11741 0.00000 0.00017 -0.00017 0.00000 -3.11741 D37 -3.13922 0.00000 0.00014 -0.00005 0.00008 -3.13913 D38 1.01727 -0.00001 0.00022 -0.00021 0.00002 1.01729 D39 -1.11005 -0.00001 0.00003 -0.00017 -0.00013 -1.11018 D40 1.08808 -0.00002 0.00091 -0.00101 -0.00011 1.08797 D41 -1.00548 -0.00001 0.00093 -0.00092 0.00001 -1.00547 D42 -3.11616 0.00000 0.00111 -0.00090 0.00021 -3.11595 D43 -1.04327 -0.00001 0.00110 -0.00119 -0.00009 -1.04336 D44 -3.13683 -0.00001 0.00113 -0.00110 0.00003 -3.13680 D45 1.03568 0.00001 0.00130 -0.00107 0.00023 1.03590 D46 -3.12457 0.00000 0.00114 -0.00093 0.00020 -3.12436 D47 1.06505 0.00001 0.00117 -0.00084 0.00032 1.06537 D48 -1.04563 0.00003 0.00134 -0.00082 0.00052 -1.04511 D49 -2.91904 0.00002 0.00076 -0.00060 0.00015 -2.91889 D50 -0.86239 0.00000 0.00058 -0.00059 -0.00002 -0.86241 D51 1.23834 -0.00002 0.00058 -0.00077 -0.00019 1.23815 D52 -1.93307 0.00006 0.00340 0.00296 0.00636 -1.92671 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.011355 0.001800 NO RMS Displacement 0.001514 0.001200 NO Predicted change in Energy=-7.138267D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.020599 0.281665 2.144168 2 6 0 -1.122380 -0.556536 1.454330 3 1 0 -0.302505 -1.253574 1.621361 4 1 0 -2.058875 -1.070183 1.661980 5 6 0 -1.110101 -0.085647 0.012241 6 6 0 0.035829 0.879125 -0.305216 7 1 0 -0.217662 1.846084 0.133697 8 1 0 0.094101 1.028497 -1.385489 9 6 0 1.413934 0.511318 0.225963 10 1 0 1.369474 0.356371 1.306767 11 6 0 2.439757 1.584744 -0.092527 12 1 0 2.168302 2.521931 0.393072 13 1 0 2.493491 1.755607 -1.168534 14 1 0 3.424118 1.294763 0.271095 15 6 0 -1.229244 -1.236481 -0.968571 16 1 0 -0.353540 -1.875007 -0.883400 17 1 0 -1.289279 -0.863126 -1.990684 18 1 0 -2.122890 -1.819192 -0.754115 19 8 0 -2.288301 0.805098 -0.183261 20 8 0 -3.424090 0.206258 -0.008590 21 8 0 1.751940 -0.736092 -0.376834 22 8 0 2.883420 -1.267350 0.304485 23 1 0 3.570146 -1.184167 -0.364399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090329 0.000000 3 H 1.773681 1.089016 0.000000 4 H 1.771444 1.088105 1.766385 0.000000 5 C 2.165189 1.517073 2.146051 2.142691 0.000000 6 C 2.733584 2.549230 2.893886 3.472383 1.531247 7 H 2.670975 2.887069 3.439218 3.772310 2.131381 8 H 3.776082 3.472280 3.795562 4.280985 2.155242 9 C 3.107926 3.013650 2.829867 4.077216 2.602459 10 H 2.533628 2.657915 2.342308 3.730255 2.831866 11 C 4.321445 4.434712 4.302728 5.510410 3.924624 12 H 4.272495 4.629451 4.676325 5.690556 4.206235 13 H 5.049290 5.029906 4.965510 6.059780 4.215486 14 H 4.928517 5.049554 4.712214 6.131128 4.746754 15 C 3.469502 2.518769 2.750798 2.763285 1.516774 16 H 3.776555 2.791856 2.581204 3.167786 2.139244 17 H 4.298806 3.462654 3.764710 3.738597 2.155988 18 H 3.745490 2.733597 3.045754 2.530342 2.149005 19 O 2.701477 2.427987 3.382038 2.640877 1.489901 20 O 3.227511 2.831936 3.812105 2.506775 2.332422 21 O 3.883073 3.412788 2.912271 4.334823 2.960698 22 O 4.585329 4.227746 3.447386 5.129127 4.174929 23 H 5.432911 5.071637 4.352642 5.983735 4.822169 6 7 8 9 10 6 C 0.000000 7 H 1.091747 0.000000 8 H 1.092107 1.753160 0.000000 9 C 1.522040 2.110027 2.146208 0.000000 10 H 2.156471 2.472719 3.053943 1.092759 0.000000 11 C 2.514360 2.679804 2.735555 1.518549 2.147657 12 H 2.780981 2.493364 3.113829 2.153963 2.482461 13 H 2.748390 3.009044 2.516512 2.158315 3.057514 14 H 3.461992 3.685837 3.728830 2.157930 2.484906 15 C 2.552692 3.426441 2.656160 3.386458 3.803639 16 H 2.840976 3.859982 2.980404 3.170047 3.569965 17 H 2.762634 3.605714 2.420380 3.756325 4.407870 18 H 3.484608 4.225205 3.663744 4.347523 4.601838 19 O 2.328504 2.339158 2.677891 3.736350 3.975029 20 O 3.537199 3.604228 3.866471 4.853303 4.973023 21 O 2.357773 3.287492 2.622897 1.426059 2.043102 22 O 3.617716 4.397652 3.988386 2.308510 2.435789 23 H 4.092930 4.876270 4.245161 2.805789 3.163702 11 12 13 14 15 11 C 0.000000 12 H 1.089868 0.000000 13 H 1.090813 1.769636 0.000000 14 H 1.088704 1.760083 1.775098 0.000000 15 C 4.710449 5.246241 4.780307 5.440380 0.000000 16 H 4.516400 5.227057 4.622580 5.064681 1.087119 17 H 4.847760 5.394049 4.673654 5.655814 1.089822 18 H 5.730815 6.210935 5.853368 6.443374 1.088186 19 O 4.792767 4.810507 4.973909 5.751342 2.430300 20 O 6.024282 6.066178 6.226052 6.939814 2.796500 21 O 2.437253 3.373547 2.717582 2.709310 3.080260 22 O 2.913571 3.857186 3.385277 2.618757 4.305303 23 H 3.003093 4.034116 3.232351 2.563254 4.837552 16 17 18 19 20 16 H 0.000000 17 H 1.767933 0.000000 18 H 1.774945 1.771460 0.000000 19 O 3.378825 2.654768 2.690750 0.000000 20 O 3.811199 3.103175 2.520194 1.295815 0.000000 21 O 2.446790 3.445237 4.041010 4.328543 5.273985 22 O 3.501175 4.779395 5.146680 5.592820 6.484923 23 H 4.017703 5.134382 5.741585 6.189620 7.139974 21 22 23 21 O 0.000000 22 O 1.423615 0.000000 23 H 1.872645 0.962247 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 -1.012874 0.231653 2.142424 2 6 0 -1.114248 -0.589830 1.432701 3 1 0 -0.292395 -1.288769 1.581020 4 1 0 -2.049089 -1.110569 1.629870 5 6 0 -1.106258 -0.084117 0.002421 6 6 0 0.036731 0.890770 -0.294043 7 1 0 -0.218019 1.846210 0.168718 8 1 0 0.092260 1.066405 -1.370503 9 6 0 1.416858 0.513463 0.225086 10 1 0 1.375155 0.332274 1.301912 11 6 0 2.439488 1.596712 -0.069519 12 1 0 2.166945 2.521215 0.439231 13 1 0 2.490439 1.793718 -1.141184 14 1 0 3.425321 1.300336 0.284839 15 6 0 -1.224917 -1.211131 -1.005727 16 1 0 -0.347553 -1.849460 -0.937947 17 1 0 -1.288083 -0.813269 -2.018361 18 1 0 -2.116736 -1.800978 -0.803521 19 8 0 -2.286945 0.808315 -0.168891 20 8 0 -3.420957 0.202735 -0.006326 21 8 0 1.756408 -0.718176 -0.408489 22 8 0 2.890623 -1.263105 0.257310 23 1 0 3.575669 -1.162120 -0.410847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5190596 0.7116115 0.6447626 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 598.4711847308 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 598.4553911147 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.61D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p028.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000307 -0.000069 0.000009 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185712052 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002269 -0.000010893 -0.000001944 2 6 0.000013816 0.000007227 0.000014455 3 1 -0.000004328 0.000006056 -0.000000674 4 1 0.000005715 0.000001787 -0.000000636 5 6 -0.000086223 0.000030607 -0.000001165 6 6 0.000004820 0.000011300 0.000006827 7 1 0.000001365 -0.000007607 -0.000001092 8 1 -0.000002365 -0.000000005 0.000001926 9 6 -0.000024262 0.000003676 -0.000004705 10 1 -0.000011772 -0.000009914 0.000002670 11 6 0.000004423 0.000016488 0.000008385 12 1 0.000005377 -0.000008578 -0.000012210 13 1 -0.000001373 0.000002091 0.000002585 14 1 -0.000019221 0.000006288 -0.000004009 15 6 0.000009386 -0.000004714 -0.000016740 16 1 -0.000003841 0.000001813 -0.000004218 17 1 -0.000004715 -0.000003669 0.000008315 18 1 0.000008870 0.000000086 -0.000005591 19 8 -0.000011549 -0.000037524 0.000013053 20 8 0.000101885 0.000024375 -0.000006501 21 8 0.000016954 -0.000007220 0.000037123 22 8 0.000007292 -0.000000325 -0.000070654 23 1 -0.000012523 -0.000021347 0.000034799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101885 RMS 0.000021931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101016 RMS 0.000019147 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= -6.25D-07 DEPred=-7.14D-07 R= 8.75D-01 Trust test= 8.75D-01 RLast= 8.05D-03 DXMaxT set to 4.89D-01 ITU= 0 1 0 1 0 1 1 0 Eigenvalues --- 0.00273 0.00345 0.00397 0.00420 0.00466 Eigenvalues --- 0.00697 0.00784 0.01149 0.03258 0.03827 Eigenvalues --- 0.04443 0.04745 0.04982 0.05581 0.05611 Eigenvalues --- 0.05661 0.05708 0.05793 0.05804 0.06412 Eigenvalues --- 0.07451 0.08406 0.09015 0.12802 0.15659 Eigenvalues --- 0.15937 0.15996 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16015 0.16146 0.16611 0.16826 Eigenvalues --- 0.17235 0.18566 0.20474 0.24506 0.25179 Eigenvalues --- 0.27570 0.29000 0.29548 0.29748 0.30727 Eigenvalues --- 0.31104 0.33495 0.33821 0.33993 0.34031 Eigenvalues --- 0.34088 0.34115 0.34157 0.34249 0.34326 Eigenvalues --- 0.34495 0.34554 0.34864 0.35423 0.38720 Eigenvalues --- 0.42428 0.51204 0.56768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.22417319D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.76741 0.17181 0.03118 0.01764 0.01197 Iteration 1 RMS(Cart)= 0.00059246 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06042 -0.00001 0.00002 -0.00005 -0.00003 2.06039 R2 2.05794 -0.00001 0.00002 -0.00006 -0.00003 2.05791 R3 2.05622 -0.00001 0.00003 -0.00006 -0.00003 2.05619 R4 2.86685 0.00001 0.00004 -0.00002 0.00003 2.86688 R5 2.89364 -0.00003 -0.00003 -0.00004 -0.00007 2.89357 R6 2.86629 0.00002 0.00004 0.00002 0.00006 2.86635 R7 2.81550 -0.00008 0.00001 -0.00027 -0.00027 2.81524 R8 2.06310 -0.00001 0.00002 -0.00005 -0.00003 2.06307 R9 2.06378 0.00000 0.00003 -0.00005 -0.00002 2.06376 R10 2.87624 -0.00003 0.00000 -0.00009 -0.00009 2.87615 R11 2.06501 0.00000 0.00004 -0.00004 0.00000 2.06501 R12 2.86964 0.00001 0.00007 -0.00007 0.00000 2.86964 R13 2.69486 0.00002 -0.00001 0.00003 0.00002 2.69488 R14 2.05955 -0.00001 0.00001 -0.00005 -0.00004 2.05951 R15 2.06134 0.00000 0.00003 -0.00005 -0.00002 2.06132 R16 2.05735 -0.00002 0.00003 -0.00009 -0.00006 2.05729 R17 2.05436 0.00000 0.00003 -0.00005 -0.00002 2.05433 R18 2.05946 -0.00001 0.00002 -0.00005 -0.00003 2.05943 R19 2.05637 -0.00001 0.00003 -0.00007 -0.00004 2.05634 R20 2.44874 -0.00010 -0.00014 0.00000 -0.00013 2.44860 R21 2.69024 -0.00001 -0.00014 0.00005 -0.00010 2.69015 R22 1.81838 -0.00004 0.00004 -0.00013 -0.00009 1.81829 A1 1.90153 0.00000 -0.00002 0.00000 -0.00002 1.90150 A2 1.89917 0.00000 -0.00001 0.00001 0.00000 1.89917 A3 1.94126 0.00001 0.00003 0.00000 0.00003 1.94128 A4 1.89288 0.00000 -0.00002 0.00002 0.00000 1.89288 A5 1.91598 0.00000 0.00000 0.00000 0.00000 1.91598 A6 1.91229 0.00000 0.00003 -0.00003 0.00000 1.91229 A7 1.98089 -0.00001 0.00000 -0.00013 -0.00013 1.98076 A8 1.95901 0.00001 -0.00001 0.00006 0.00005 1.95907 A9 1.87958 0.00000 0.00000 0.00011 0.00011 1.87969 A10 1.98534 0.00000 0.00002 -0.00012 -0.00011 1.98523 A11 1.75983 0.00000 0.00000 -0.00003 -0.00003 1.75980 A12 1.88246 0.00001 -0.00001 0.00013 0.00013 1.88259 A13 1.87647 0.00001 0.00004 -0.00002 0.00002 1.87648 A14 1.90835 0.00001 0.00001 0.00001 0.00002 1.90837 A15 2.04091 -0.00004 -0.00008 -0.00003 -0.00011 2.04079 A16 1.86390 -0.00001 -0.00001 0.00005 0.00004 1.86393 A17 1.85872 0.00001 0.00003 -0.00002 0.00002 1.85873 A18 1.90705 0.00002 0.00002 0.00002 0.00004 1.90709 A19 1.92048 0.00000 0.00000 -0.00009 -0.00009 1.92039 A20 1.94726 -0.00002 -0.00004 -0.00002 -0.00007 1.94719 A21 1.85300 -0.00001 -0.00003 0.00000 -0.00004 1.85296 A22 1.91257 0.00001 0.00000 0.00010 0.00010 1.91267 A23 1.87936 -0.00001 0.00004 -0.00007 -0.00003 1.87933 A24 1.94932 0.00002 0.00004 0.00008 0.00012 1.94944 A25 1.92426 0.00001 0.00002 0.00002 0.00003 1.92429 A26 1.92931 0.00000 0.00004 -0.00007 -0.00003 1.92928 A27 1.93099 0.00000 0.00000 0.00001 0.00002 1.93101 A28 1.89345 -0.00001 -0.00001 -0.00003 -0.00004 1.89341 A29 1.88118 0.00000 -0.00005 0.00006 0.00001 1.88119 A30 1.90355 0.00000 -0.00001 0.00003 0.00001 1.90356 A31 1.90891 0.00000 0.00003 -0.00002 0.00001 1.90892 A32 1.92929 0.00000 0.00003 -0.00003 0.00000 1.92929 A33 1.92129 0.00001 -0.00001 0.00006 0.00005 1.92135 A34 1.89555 0.00000 -0.00003 0.00003 0.00000 1.89554 A35 1.90875 -0.00001 -0.00002 0.00000 -0.00003 1.90872 A36 1.89974 -0.00001 0.00000 -0.00003 -0.00003 1.89971 A37 1.98139 -0.00007 -0.00006 -0.00007 -0.00013 1.98127 A38 1.88863 0.00008 0.00017 0.00004 0.00021 1.88884 A39 1.77448 0.00004 0.00018 0.00000 0.00018 1.77467 D1 0.84501 0.00000 0.00004 0.00003 0.00006 0.84507 D2 3.12641 -0.00001 0.00006 -0.00021 -0.00016 3.12626 D3 -1.08737 0.00001 0.00004 0.00006 0.00010 -1.08726 D4 -1.26081 0.00000 0.00005 0.00003 0.00008 -1.26073 D5 1.02059 -0.00001 0.00007 -0.00021 -0.00014 1.02045 D6 3.08999 0.00001 0.00005 0.00006 0.00012 3.09011 D7 2.94543 0.00000 0.00006 0.00002 0.00008 2.94552 D8 -1.05635 -0.00001 0.00008 -0.00022 -0.00014 -1.05649 D9 1.01306 0.00001 0.00006 0.00006 0.00012 1.01318 D10 -1.30575 0.00000 0.00017 -0.00055 -0.00038 -1.30613 D11 2.96011 0.00000 0.00016 -0.00060 -0.00044 2.95967 D12 0.78211 0.00000 0.00019 -0.00061 -0.00042 0.78169 D13 2.70919 0.00000 0.00017 -0.00040 -0.00024 2.70896 D14 0.69187 0.00000 0.00016 -0.00045 -0.00029 0.69157 D15 -1.48613 0.00000 0.00018 -0.00046 -0.00028 -1.48641 D16 0.69912 0.00000 0.00016 -0.00049 -0.00032 0.69879 D17 -1.31821 0.00000 0.00016 -0.00054 -0.00038 -1.31859 D18 2.78698 0.00000 0.00018 -0.00055 -0.00036 2.78661 D19 -1.12584 0.00001 0.00015 -0.00041 -0.00026 -1.12610 D20 3.07109 0.00001 0.00015 -0.00041 -0.00026 3.07083 D21 0.97174 0.00001 0.00013 -0.00039 -0.00026 0.97148 D22 1.15329 0.00000 0.00016 -0.00065 -0.00049 1.15280 D23 -0.93296 0.00000 0.00016 -0.00065 -0.00049 -0.93345 D24 -3.03231 0.00000 0.00014 -0.00063 -0.00049 -3.03280 D25 3.08964 -0.00001 0.00017 -0.00068 -0.00051 3.08913 D26 1.00339 -0.00001 0.00016 -0.00067 -0.00051 1.00288 D27 -1.09597 -0.00001 0.00015 -0.00065 -0.00051 -1.09647 D28 -1.09518 -0.00001 0.00004 -0.00024 -0.00020 -1.09537 D29 3.10844 0.00000 0.00004 -0.00013 -0.00008 3.10836 D30 1.02272 0.00001 0.00002 -0.00002 0.00000 1.02272 D31 -0.96048 0.00000 -0.00009 -0.00011 -0.00019 -0.96068 D32 -3.08725 0.00000 -0.00006 -0.00015 -0.00021 -3.08746 D33 1.06847 -0.00001 -0.00006 -0.00023 -0.00030 1.06818 D34 1.13682 0.00000 -0.00007 -0.00017 -0.00024 1.13659 D35 -0.98994 0.00000 -0.00004 -0.00022 -0.00026 -0.99020 D36 -3.11741 -0.00001 -0.00004 -0.00030 -0.00034 -3.11775 D37 -3.13913 0.00001 -0.00006 -0.00011 -0.00017 -3.13930 D38 1.01729 0.00001 -0.00003 -0.00016 -0.00019 1.01710 D39 -1.11018 0.00000 -0.00003 -0.00024 -0.00027 -1.11045 D40 1.08797 0.00000 0.00018 -0.00063 -0.00045 1.08752 D41 -1.00547 0.00000 0.00016 -0.00056 -0.00040 -1.00587 D42 -3.11595 0.00000 0.00014 -0.00055 -0.00041 -3.11636 D43 -1.04336 0.00000 0.00021 -0.00057 -0.00036 -1.04372 D44 -3.13680 0.00001 0.00018 -0.00049 -0.00031 -3.13711 D45 1.03590 0.00000 0.00017 -0.00048 -0.00032 1.03558 D46 -3.12436 -0.00001 0.00013 -0.00060 -0.00047 -3.12483 D47 1.06537 -0.00001 0.00011 -0.00052 -0.00041 1.06496 D48 -1.04511 -0.00001 0.00009 -0.00051 -0.00042 -1.04553 D49 -2.91889 0.00000 0.00010 0.00017 0.00027 -2.91862 D50 -0.86241 -0.00001 0.00010 0.00002 0.00013 -0.86229 D51 1.23815 0.00002 0.00016 0.00015 0.00031 1.23846 D52 -1.92671 -0.00002 -0.00058 -0.00035 -0.00093 -1.92764 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002872 0.001800 NO RMS Displacement 0.000592 0.001200 YES Predicted change in Energy=-7.851341D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.020004 0.281367 2.144187 2 6 0 -1.121884 -0.556699 1.454225 3 1 0 -0.301882 -1.253646 1.620902 4 1 0 -2.058238 -1.070496 1.662048 5 6 0 -1.110074 -0.085564 0.012197 6 6 0 0.035740 0.879289 -0.305258 7 1 0 -0.217844 1.846232 0.133593 8 1 0 0.094082 1.028585 -1.385528 9 6 0 1.413745 0.511543 0.226081 10 1 0 1.369106 0.356866 1.306916 11 6 0 2.439582 1.584884 -0.092656 12 1 0 2.167904 2.522319 0.392291 13 1 0 2.493617 1.755155 -1.168731 14 1 0 3.423826 1.295204 0.271419 15 6 0 -1.229148 -1.236239 -0.968857 16 1 0 -0.353145 -1.874403 -0.884224 17 1 0 -1.289788 -0.862676 -1.990839 18 1 0 -2.122424 -1.819410 -0.754202 19 8 0 -2.288200 0.805130 -0.182916 20 8 0 -3.423820 0.206118 -0.008250 21 8 0 1.751623 -0.736096 -0.376332 22 8 0 2.882759 -1.267670 0.305206 23 1 0 3.569511 -1.185687 -0.363733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090313 0.000000 3 H 1.773638 1.088999 0.000000 4 H 1.771418 1.088088 1.766358 0.000000 5 C 2.165209 1.517087 2.146047 2.142688 0.000000 6 C 2.733475 2.549105 2.893699 3.472276 1.531212 7 H 2.671095 2.887115 3.439243 3.772337 2.131349 8 H 3.776031 3.472160 3.795258 4.280928 2.155216 9 C 3.107289 3.013120 2.829274 4.076704 2.602296 10 H 2.532700 2.657316 2.341908 3.729633 2.831673 11 C 4.321036 4.434327 4.302226 5.510028 3.924468 12 H 4.272442 4.629337 4.676241 5.690419 4.206027 13 H 5.049060 5.029555 4.964852 6.059455 4.215380 14 H 4.927752 5.048965 4.711543 6.130530 4.746573 15 C 3.469570 2.518851 2.750814 2.763426 1.516806 16 H 3.776681 2.792069 2.581399 3.168140 2.139266 17 H 4.298844 3.462699 3.764769 3.738621 2.156005 18 H 3.745564 2.733618 3.045584 2.530465 2.149056 19 O 2.701491 2.427984 3.381978 2.640975 1.489761 20 O 3.227534 2.831896 3.812026 2.506882 2.332149 21 O 3.882031 3.411768 2.910959 4.333804 2.960313 22 O 4.583986 4.226451 3.445750 5.127704 4.174439 23 H 5.431902 5.070482 4.350986 5.982358 4.821837 6 7 8 9 10 6 C 0.000000 7 H 1.091730 0.000000 8 H 1.092097 1.753161 0.000000 9 C 1.521991 2.109984 2.146189 0.000000 10 H 2.156362 2.472510 3.053874 1.092759 0.000000 11 C 2.514263 2.679814 2.735389 1.518550 2.147731 12 H 2.780691 2.493153 3.113297 2.153973 2.482700 13 H 2.748434 3.009380 2.516481 2.158285 3.057543 14 H 3.461888 3.685700 3.728773 2.157916 2.484875 15 C 2.552600 3.426334 2.655933 3.386371 3.803690 16 H 2.840644 3.859713 2.979708 3.169766 3.570126 17 H 2.762725 3.605615 2.420406 3.756635 4.408196 18 H 3.484566 4.225226 3.663679 4.347274 4.601648 19 O 2.328339 2.338898 2.677961 3.736023 3.974472 20 O 3.536937 3.603939 3.866391 4.852858 4.972376 21 O 2.357706 3.287437 2.622979 1.426067 2.043088 22 O 3.617681 4.397678 3.988494 2.308649 2.435916 23 H 4.093298 4.876877 4.245665 2.806385 3.164225 11 12 13 14 15 11 C 0.000000 12 H 1.089847 0.000000 13 H 1.090803 1.769582 0.000000 14 H 1.088669 1.760045 1.775071 0.000000 15 C 4.710207 5.245898 4.779893 5.440281 0.000000 16 H 4.515813 5.226504 4.621547 5.064328 1.087106 17 H 4.847870 5.393805 4.673656 5.656183 1.089804 18 H 5.730511 6.210633 5.852964 6.443105 1.088167 19 O 4.792503 4.810038 4.973948 5.750985 2.430326 20 O 6.023919 6.065690 6.225937 6.939349 2.796381 21 O 2.437357 3.373624 2.717496 2.709617 3.079972 22 O 2.914063 3.857799 3.385468 2.619583 4.304882 23 H 3.004378 4.035515 3.233284 2.565046 4.836927 16 17 18 19 20 16 H 0.000000 17 H 1.767906 0.000000 18 H 1.774903 1.771410 0.000000 19 O 3.378783 2.654617 2.691107 0.000000 20 O 3.811161 3.102752 2.520483 1.295745 0.000000 21 O 2.446169 3.445698 4.040371 4.328159 5.273373 22 O 3.500563 4.779748 5.145739 5.592279 6.484076 23 H 4.016524 5.134647 5.740401 6.189413 7.139339 21 22 23 21 O 0.000000 22 O 1.423564 0.000000 23 H 1.872701 0.962200 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 -1.012109 0.230783 2.142421 2 6 0 -1.113614 -0.590379 1.432371 3 1 0 -0.291616 -1.289244 1.580106 4 1 0 -2.048294 -1.111337 1.629630 5 6 0 -1.106188 -0.084051 0.002291 6 6 0 0.036653 0.891010 -0.293987 7 1 0 -0.218177 1.846311 0.168976 8 1 0 0.092184 1.066849 -1.370404 9 6 0 1.416718 0.513645 0.225122 10 1 0 1.374903 0.332444 1.301941 11 6 0 2.439326 1.596906 -0.069513 12 1 0 2.166577 2.521537 0.438849 13 1 0 2.490511 1.793602 -1.141214 14 1 0 3.425069 1.300742 0.285169 15 6 0 -1.224825 -1.210641 -1.006383 16 1 0 -0.347149 -1.848599 -0.939351 17 1 0 -1.288663 -0.812312 -2.018772 18 1 0 -2.116251 -1.801016 -0.804087 19 8 0 -2.286823 0.808347 -0.168331 20 8 0 -3.420646 0.202537 -0.005863 21 8 0 1.756120 -0.718063 -0.408415 22 8 0 2.890040 -1.263471 0.257385 23 1 0 3.575072 -1.163500 -0.410871 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5187175 0.7117728 0.6448763 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 598.4957694513 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 598.4799751914 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.61D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p028.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000121 -0.000022 -0.000001 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185712147 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000197 -0.000000248 0.000001699 2 6 -0.000004993 -0.000000098 0.000000886 3 1 0.000000448 -0.000002985 -0.000001284 4 1 -0.000004532 -0.000003546 0.000003296 5 6 -0.000028323 0.000021362 -0.000003224 6 6 0.000010659 0.000001546 -0.000003618 7 1 0.000000850 0.000001924 0.000001406 8 1 -0.000001169 0.000004028 -0.000004111 9 6 0.000000658 0.000003538 0.000006715 10 1 0.000002401 -0.000002840 0.000001966 11 6 0.000004134 -0.000005419 0.000004842 12 1 -0.000001040 -0.000000545 -0.000001167 13 1 0.000000260 0.000000890 -0.000004070 14 1 0.000004170 -0.000002729 -0.000000794 15 6 -0.000002307 0.000001490 0.000000910 16 1 0.000001057 0.000000754 0.000000536 17 1 -0.000004380 0.000005032 -0.000001539 18 1 -0.000003806 -0.000004459 -0.000001978 19 8 0.000010125 -0.000021927 0.000007466 20 8 0.000011837 0.000002856 0.000000965 21 8 0.000003447 0.000000712 -0.000007912 22 8 -0.000004317 0.000000505 0.000007998 23 1 0.000004624 0.000000158 -0.000008990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028323 RMS 0.000006435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030701 RMS 0.000005117 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= -9.54D-08 DEPred=-7.85D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 2.52D-03 DXMaxT set to 4.89D-01 ITU= 0 0 1 0 1 0 1 1 0 Eigenvalues --- 0.00258 0.00331 0.00395 0.00419 0.00464 Eigenvalues --- 0.00694 0.00784 0.01159 0.03245 0.03879 Eigenvalues --- 0.04436 0.04770 0.04979 0.05583 0.05611 Eigenvalues --- 0.05632 0.05708 0.05793 0.05803 0.06681 Eigenvalues --- 0.07688 0.08440 0.09015 0.12800 0.15556 Eigenvalues --- 0.15886 0.15992 0.16000 0.16001 0.16004 Eigenvalues --- 0.16011 0.16027 0.16146 0.16552 0.16918 Eigenvalues --- 0.17466 0.18376 0.20568 0.23775 0.25231 Eigenvalues --- 0.27049 0.28700 0.29689 0.29726 0.30644 Eigenvalues --- 0.31461 0.33744 0.33968 0.34000 0.34057 Eigenvalues --- 0.34102 0.34153 0.34246 0.34314 0.34390 Eigenvalues --- 0.34503 0.34809 0.35280 0.36634 0.39536 Eigenvalues --- 0.42038 0.52068 0.55216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97876 0.01656 0.00955 -0.00108 -0.00378 Iteration 1 RMS(Cart)= 0.00016955 RMS(Int)= 0.00000002 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 2.06039 0.00000 0.00000 0.00000 0.00000 2.06039 R2 2.05791 0.00000 0.00000 0.00000 0.00000 2.05791 R3 2.05619 0.00001 0.00000 0.00001 0.00001 2.05620 R4 2.86688 0.00001 0.00000 0.00002 0.00002 2.86690 R5 2.89357 0.00002 0.00000 0.00007 0.00008 2.89365 R6 2.86635 0.00000 0.00000 0.00002 0.00002 2.86637 R7 2.81524 -0.00003 0.00000 -0.00016 -0.00016 2.81508 R8 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 R9 2.06376 0.00001 0.00000 0.00001 0.00001 2.06377 R10 2.87615 0.00001 0.00000 0.00002 0.00002 2.87617 R11 2.06501 0.00000 0.00000 0.00000 0.00001 2.06502 R12 2.86964 0.00000 0.00000 0.00000 0.00000 2.86964 R13 2.69488 0.00000 0.00000 0.00000 0.00000 2.69488 R14 2.05951 0.00000 0.00000 -0.00001 -0.00001 2.05951 R15 2.06132 0.00000 0.00000 0.00001 0.00001 2.06133 R16 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 R17 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 R18 2.05943 0.00000 0.00000 0.00000 0.00000 2.05943 R19 2.05634 0.00001 0.00000 0.00001 0.00001 2.05635 R20 2.44860 -0.00001 0.00001 -0.00003 -0.00002 2.44859 R21 2.69015 0.00000 0.00001 -0.00003 -0.00002 2.69013 R22 1.81829 0.00001 0.00001 0.00000 0.00000 1.81830 A1 1.90150 0.00000 0.00000 0.00001 0.00001 1.90151 A2 1.89917 0.00000 0.00000 -0.00001 -0.00001 1.89916 A3 1.94128 0.00000 0.00000 0.00001 0.00000 1.94129 A4 1.89288 0.00000 0.00000 -0.00001 0.00000 1.89288 A5 1.91598 0.00000 0.00000 -0.00001 -0.00001 1.91597 A6 1.91229 0.00000 0.00000 0.00001 0.00001 1.91230 A7 1.98076 0.00001 0.00001 0.00003 0.00004 1.98080 A8 1.95907 0.00000 0.00000 -0.00001 -0.00001 1.95905 A9 1.87969 0.00000 0.00000 -0.00002 -0.00002 1.87967 A10 1.98523 0.00000 0.00000 -0.00004 -0.00004 1.98519 A11 1.75980 0.00000 0.00000 0.00005 0.00005 1.75985 A12 1.88259 0.00000 0.00000 0.00000 -0.00001 1.88258 A13 1.87648 0.00000 0.00000 -0.00001 -0.00001 1.87647 A14 1.90837 0.00000 0.00000 0.00000 -0.00001 1.90836 A15 2.04079 0.00001 0.00000 0.00004 0.00004 2.04084 A16 1.86393 0.00000 0.00000 -0.00002 -0.00002 1.86391 A17 1.85873 0.00000 0.00000 -0.00002 -0.00002 1.85871 A18 1.90709 0.00000 0.00000 0.00001 0.00001 1.90710 A19 1.92039 0.00000 0.00001 0.00001 0.00002 1.92040 A20 1.94719 0.00000 0.00000 0.00001 0.00001 1.94720 A21 1.85296 0.00001 0.00000 0.00002 0.00002 1.85298 A22 1.91267 0.00000 0.00000 0.00002 0.00002 1.91269 A23 1.87933 0.00000 0.00000 -0.00001 -0.00001 1.87932 A24 1.94944 -0.00001 0.00000 -0.00005 -0.00006 1.94938 A25 1.92429 0.00000 0.00000 0.00000 0.00000 1.92429 A26 1.92928 0.00000 0.00000 -0.00002 -0.00002 1.92927 A27 1.93101 0.00000 0.00000 0.00002 0.00002 1.93103 A28 1.89341 0.00000 0.00000 -0.00002 -0.00002 1.89339 A29 1.88119 0.00000 0.00000 0.00002 0.00002 1.88121 A30 1.90356 0.00000 0.00000 0.00000 0.00000 1.90356 A31 1.90892 0.00000 0.00000 -0.00002 -0.00002 1.90890 A32 1.92929 0.00000 0.00000 -0.00003 -0.00003 1.92926 A33 1.92135 0.00001 0.00000 0.00006 0.00006 1.92140 A34 1.89554 0.00000 0.00000 0.00002 0.00002 1.89557 A35 1.90872 0.00000 0.00000 -0.00001 -0.00001 1.90872 A36 1.89971 0.00000 0.00000 -0.00002 -0.00002 1.89969 A37 1.98127 -0.00001 -0.00001 -0.00005 -0.00006 1.98121 A38 1.88884 -0.00001 0.00000 -0.00002 -0.00002 1.88882 A39 1.77467 0.00000 0.00000 0.00001 0.00001 1.77467 D1 0.84507 0.00000 0.00000 0.00000 0.00001 0.84508 D2 3.12626 0.00000 0.00001 -0.00004 -0.00003 3.12623 D3 -1.08726 0.00000 0.00000 -0.00007 -0.00006 -1.08733 D4 -1.26073 0.00000 0.00000 0.00000 0.00000 -1.26074 D5 1.02045 0.00000 0.00001 -0.00005 -0.00004 1.02041 D6 3.09011 0.00000 0.00000 -0.00007 -0.00007 3.09004 D7 2.94552 0.00000 0.00000 0.00000 0.00000 2.94552 D8 -1.05649 0.00000 0.00001 -0.00004 -0.00003 -1.05652 D9 1.01318 0.00000 0.00000 -0.00007 -0.00007 1.01311 D10 -1.30613 0.00000 0.00003 -0.00009 -0.00006 -1.30619 D11 2.95967 0.00000 0.00003 -0.00006 -0.00003 2.95964 D12 0.78169 0.00000 0.00003 -0.00010 -0.00007 0.78162 D13 2.70896 0.00000 0.00002 -0.00006 -0.00004 2.70892 D14 0.69157 0.00000 0.00002 -0.00003 -0.00001 0.69156 D15 -1.48641 0.00000 0.00003 -0.00007 -0.00005 -1.48646 D16 0.69879 0.00000 0.00003 -0.00007 -0.00004 0.69875 D17 -1.31859 0.00000 0.00003 -0.00004 -0.00001 -1.31860 D18 2.78661 0.00000 0.00003 -0.00008 -0.00005 2.78656 D19 -1.12610 0.00000 0.00000 -0.00034 -0.00034 -1.12645 D20 3.07083 0.00000 0.00000 -0.00033 -0.00034 3.07049 D21 0.97148 0.00000 0.00000 -0.00033 -0.00033 0.97115 D22 1.15280 0.00000 0.00000 -0.00034 -0.00034 1.15247 D23 -0.93345 0.00000 0.00000 -0.00033 -0.00033 -0.93378 D24 -3.03280 0.00000 0.00000 -0.00033 -0.00032 -3.03312 D25 3.08913 0.00000 0.00000 -0.00030 -0.00030 3.08883 D26 1.00288 0.00000 0.00000 -0.00030 -0.00029 1.00258 D27 -1.09647 0.00000 0.00000 -0.00029 -0.00029 -1.09676 D28 -1.09537 0.00000 -0.00002 0.00001 -0.00001 -1.09538 D29 3.10836 0.00000 -0.00003 -0.00004 -0.00007 3.10829 D30 1.02272 0.00000 -0.00003 -0.00001 -0.00004 1.02267 D31 -0.96068 0.00000 0.00000 -0.00008 -0.00008 -0.96075 D32 -3.08746 0.00000 0.00000 -0.00012 -0.00012 -3.08758 D33 1.06818 0.00000 0.00000 -0.00007 -0.00006 1.06811 D34 1.13659 0.00000 0.00000 -0.00008 -0.00008 1.13651 D35 -0.99020 0.00000 0.00000 -0.00012 -0.00012 -0.99032 D36 -3.11775 0.00000 0.00001 -0.00007 -0.00007 -3.11782 D37 -3.13930 0.00000 0.00000 -0.00011 -0.00011 -3.13941 D38 1.01710 0.00000 0.00000 -0.00015 -0.00015 1.01695 D39 -1.11045 0.00000 0.00001 -0.00010 -0.00010 -1.11054 D40 1.08752 0.00000 0.00000 -0.00019 -0.00019 1.08733 D41 -1.00587 0.00000 -0.00001 -0.00015 -0.00015 -1.00603 D42 -3.11636 0.00000 -0.00001 -0.00014 -0.00015 -3.11651 D43 -1.04372 0.00000 -0.00001 -0.00022 -0.00023 -1.04395 D44 -3.13711 0.00000 -0.00001 -0.00018 -0.00019 -3.13730 D45 1.03558 0.00000 -0.00001 -0.00018 -0.00019 1.03539 D46 -3.12483 0.00000 -0.00001 -0.00019 -0.00020 -3.12503 D47 1.06496 0.00000 -0.00001 -0.00015 -0.00016 1.06480 D48 -1.04553 0.00000 -0.00001 -0.00015 -0.00016 -1.04569 D49 -2.91862 0.00000 -0.00002 -0.00006 -0.00007 -2.91869 D50 -0.86229 0.00000 -0.00001 -0.00004 -0.00005 -0.86233 D51 1.23846 0.00000 -0.00001 -0.00004 -0.00006 1.23840 D52 -1.92764 0.00000 -0.00011 0.00013 0.00002 -1.92762 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000683 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-8.207803D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 -DE/DX = 0.0 ! ! R2 R(2,3) 1.089 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5171 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5312 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5168 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4898 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0917 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0921 -DE/DX = 0.0 ! ! R10 R(6,9) 1.522 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0928 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5185 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4261 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0908 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0887 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0871 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0898 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0882 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2957 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4236 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9622 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.9481 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8143 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.2273 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4542 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.7776 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.5659 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.4893 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.2462 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.6984 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.7454 -DE/DX = 0.0 ! ! A11 A(6,5,19) 100.8292 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.8646 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.5144 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.3413 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.9288 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.7953 -DE/DX = 0.0 ! ! A17 A(7,6,9) 106.4975 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2682 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.0301 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.5658 -DE/DX = 0.0 ! ! A21 A(6,9,21) 106.1666 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.5877 -DE/DX = 0.0 ! ! A23 A(10,9,21) 107.6777 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.6948 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.2537 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.5398 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.6385 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.4841 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.7845 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.0659 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.3731 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.5404 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.085 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6065 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.3619 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.8452 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.5182 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.2226 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.681 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 48.4192 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.1213 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -62.2956 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -72.2348 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.4674 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 177.0504 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 168.7657 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.5322 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 58.0509 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -74.8355 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 169.5768 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 44.7877 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 155.2119 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 39.6241 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -85.165 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 40.038 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -75.5498 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 159.6611 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.521 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 175.9457 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 55.6619 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 66.0507 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -53.4827 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -173.7665 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 176.994 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 57.4607 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -62.8231 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -62.7603 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 178.0957 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 58.5974 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -55.0426 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -176.8985 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 61.202 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 65.1215 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -56.7343 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -178.6338 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -179.8686 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 58.2755 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -63.624 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 62.3104 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -57.6322 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -178.5544 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -59.8006 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -179.7432 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 59.3346 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -179.0397 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 61.0177 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -59.9045 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -167.2245 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -49.4053 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 70.9583 -DE/DX = 0.0 ! ! D52 D(9,21,22,23) -110.4458 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.020004 0.281367 2.144187 2 6 0 -1.121884 -0.556699 1.454225 3 1 0 -0.301882 -1.253646 1.620902 4 1 0 -2.058238 -1.070496 1.662048 5 6 0 -1.110074 -0.085564 0.012197 6 6 0 0.035740 0.879289 -0.305258 7 1 0 -0.217844 1.846232 0.133593 8 1 0 0.094082 1.028585 -1.385528 9 6 0 1.413745 0.511543 0.226081 10 1 0 1.369106 0.356866 1.306916 11 6 0 2.439582 1.584884 -0.092656 12 1 0 2.167904 2.522319 0.392291 13 1 0 2.493617 1.755155 -1.168731 14 1 0 3.423826 1.295204 0.271419 15 6 0 -1.229148 -1.236239 -0.968857 16 1 0 -0.353145 -1.874403 -0.884224 17 1 0 -1.289788 -0.862676 -1.990839 18 1 0 -2.122424 -1.819410 -0.754202 19 8 0 -2.288200 0.805130 -0.182916 20 8 0 -3.423820 0.206118 -0.008250 21 8 0 1.751623 -0.736096 -0.376332 22 8 0 2.882759 -1.267670 0.305206 23 1 0 3.569511 -1.185687 -0.363733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090313 0.000000 3 H 1.773638 1.088999 0.000000 4 H 1.771418 1.088088 1.766358 0.000000 5 C 2.165209 1.517087 2.146047 2.142688 0.000000 6 C 2.733475 2.549105 2.893699 3.472276 1.531212 7 H 2.671095 2.887115 3.439243 3.772337 2.131349 8 H 3.776031 3.472160 3.795258 4.280928 2.155216 9 C 3.107289 3.013120 2.829274 4.076704 2.602296 10 H 2.532700 2.657316 2.341908 3.729633 2.831673 11 C 4.321036 4.434327 4.302226 5.510028 3.924468 12 H 4.272442 4.629337 4.676241 5.690419 4.206027 13 H 5.049060 5.029555 4.964852 6.059455 4.215380 14 H 4.927752 5.048965 4.711543 6.130530 4.746573 15 C 3.469570 2.518851 2.750814 2.763426 1.516806 16 H 3.776681 2.792069 2.581399 3.168140 2.139266 17 H 4.298844 3.462699 3.764769 3.738621 2.156005 18 H 3.745564 2.733618 3.045584 2.530465 2.149056 19 O 2.701491 2.427984 3.381978 2.640975 1.489761 20 O 3.227534 2.831896 3.812026 2.506882 2.332149 21 O 3.882031 3.411768 2.910959 4.333804 2.960313 22 O 4.583986 4.226451 3.445750 5.127704 4.174439 23 H 5.431902 5.070482 4.350986 5.982358 4.821837 6 7 8 9 10 6 C 0.000000 7 H 1.091730 0.000000 8 H 1.092097 1.753161 0.000000 9 C 1.521991 2.109984 2.146189 0.000000 10 H 2.156362 2.472510 3.053874 1.092759 0.000000 11 C 2.514263 2.679814 2.735389 1.518550 2.147731 12 H 2.780691 2.493153 3.113297 2.153973 2.482700 13 H 2.748434 3.009380 2.516481 2.158285 3.057543 14 H 3.461888 3.685700 3.728773 2.157916 2.484875 15 C 2.552600 3.426334 2.655933 3.386371 3.803690 16 H 2.840644 3.859713 2.979708 3.169766 3.570126 17 H 2.762725 3.605615 2.420406 3.756635 4.408196 18 H 3.484566 4.225226 3.663679 4.347274 4.601648 19 O 2.328339 2.338898 2.677961 3.736023 3.974472 20 O 3.536937 3.603939 3.866391 4.852858 4.972376 21 O 2.357706 3.287437 2.622979 1.426067 2.043088 22 O 3.617681 4.397678 3.988494 2.308649 2.435916 23 H 4.093298 4.876877 4.245665 2.806385 3.164225 11 12 13 14 15 11 C 0.000000 12 H 1.089847 0.000000 13 H 1.090803 1.769582 0.000000 14 H 1.088669 1.760045 1.775071 0.000000 15 C 4.710207 5.245898 4.779893 5.440281 0.000000 16 H 4.515813 5.226504 4.621547 5.064328 1.087106 17 H 4.847870 5.393805 4.673656 5.656183 1.089804 18 H 5.730511 6.210633 5.852964 6.443105 1.088167 19 O 4.792503 4.810038 4.973948 5.750985 2.430326 20 O 6.023919 6.065690 6.225937 6.939349 2.796381 21 O 2.437357 3.373624 2.717496 2.709617 3.079972 22 O 2.914063 3.857799 3.385468 2.619583 4.304882 23 H 3.004378 4.035515 3.233284 2.565046 4.836927 16 17 18 19 20 16 H 0.000000 17 H 1.767906 0.000000 18 H 1.774903 1.771410 0.000000 19 O 3.378783 2.654617 2.691107 0.000000 20 O 3.811161 3.102752 2.520483 1.295745 0.000000 21 O 2.446169 3.445698 4.040371 4.328159 5.273373 22 O 3.500563 4.779748 5.145739 5.592279 6.484076 23 H 4.016524 5.134647 5.740401 6.189413 7.139339 21 22 23 21 O 0.000000 22 O 1.423564 0.000000 23 H 1.872701 0.962200 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 -1.012109 0.230783 2.142421 2 6 0 -1.113614 -0.590379 1.432371 3 1 0 -0.291616 -1.289244 1.580106 4 1 0 -2.048294 -1.111337 1.629630 5 6 0 -1.106188 -0.084051 0.002291 6 6 0 0.036653 0.891010 -0.293987 7 1 0 -0.218177 1.846311 0.168976 8 1 0 0.092184 1.066849 -1.370404 9 6 0 1.416718 0.513645 0.225122 10 1 0 1.374903 0.332444 1.301941 11 6 0 2.439326 1.596906 -0.069513 12 1 0 2.166577 2.521537 0.438849 13 1 0 2.490511 1.793602 -1.141214 14 1 0 3.425069 1.300742 0.285169 15 6 0 -1.224825 -1.210641 -1.006383 16 1 0 -0.347149 -1.848599 -0.939351 17 1 0 -1.288663 -0.812312 -2.018772 18 1 0 -2.116251 -1.801016 -0.804087 19 8 0 -2.286823 0.808347 -0.168331 20 8 0 -3.420646 0.202537 -0.005863 21 8 0 1.756120 -0.718063 -0.408415 22 8 0 2.890040 -1.263471 0.257385 23 1 0 3.575072 -1.163500 -0.410871 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5187175 0.7117728 0.6448763 ********************************************************************** 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 -- -19.36386 -19.32272 -19.32047 -19.31454 -10.36283 Alpha occ. eigenvalues -- -10.35558 -10.30229 -10.28846 -10.28321 -10.27603 Alpha occ. eigenvalues -- -1.30056 -1.24737 -1.03400 -0.98937 -0.89041 Alpha occ. eigenvalues -- -0.86623 -0.80412 -0.80162 -0.70825 -0.66542 Alpha occ. eigenvalues -- -0.64988 -0.60374 -0.59724 -0.58949 -0.57302 Alpha occ. eigenvalues -- -0.55770 -0.53520 -0.52332 -0.51576 -0.48703 Alpha occ. eigenvalues -- -0.48456 -0.47710 -0.46782 -0.46280 -0.44713 Alpha occ. eigenvalues -- -0.43416 -0.42461 -0.40225 -0.36444 -0.35792 Alpha occ. eigenvalues -- -0.35652 Alpha virt. eigenvalues -- 0.02488 0.03556 0.03723 0.03950 0.05106 Alpha virt. eigenvalues -- 0.05384 0.05669 0.06143 0.06415 0.07529 Alpha virt. eigenvalues -- 0.07735 0.08077 0.08976 0.09722 0.10396 Alpha virt. eigenvalues -- 0.10579 0.10886 0.11637 0.11731 0.12554 Alpha virt. eigenvalues -- 0.12964 0.13173 0.13311 0.14009 0.14256 Alpha virt. eigenvalues -- 0.14385 0.14819 0.15192 0.15428 0.16156 Alpha virt. eigenvalues -- 0.17006 0.17296 0.17534 0.17889 0.18428 Alpha virt. eigenvalues -- 0.18795 0.19228 0.19597 0.20156 0.20736 Alpha virt. eigenvalues -- 0.21428 0.21829 0.22195 0.22652 0.23646 Alpha virt. eigenvalues -- 0.24001 0.24046 0.24347 0.24842 0.24992 Alpha virt. eigenvalues -- 0.25455 0.25854 0.26077 0.27001 0.27349 Alpha virt. eigenvalues -- 0.27886 0.28952 0.29043 0.29571 0.29750 Alpha virt. eigenvalues -- 0.30163 0.30473 0.31343 0.31354 0.32097 Alpha virt. eigenvalues -- 0.32390 0.33242 0.33671 0.34049 0.34544 Alpha virt. eigenvalues -- 0.34776 0.35729 0.35856 0.36803 0.37054 Alpha virt. eigenvalues -- 0.37276 0.37558 0.38061 0.38503 0.38927 Alpha virt. eigenvalues -- 0.39150 0.39790 0.40042 0.40655 0.41273 Alpha virt. eigenvalues -- 0.41383 0.41770 0.42009 0.42481 0.42661 Alpha virt. eigenvalues -- 0.43236 0.43609 0.43826 0.44140 0.44619 Alpha virt. eigenvalues -- 0.44936 0.45547 0.46198 0.46316 0.47063 Alpha virt. eigenvalues -- 0.47470 0.47785 0.48162 0.48838 0.49285 Alpha virt. eigenvalues -- 0.49582 0.49772 0.50500 0.51146 0.51818 Alpha virt. eigenvalues -- 0.52287 0.52548 0.53221 0.53530 0.54096 Alpha virt. eigenvalues -- 0.54550 0.55052 0.55463 0.56172 0.56815 Alpha virt. eigenvalues -- 0.57323 0.57548 0.58451 0.58894 0.59571 Alpha virt. eigenvalues -- 0.59838 0.60255 0.61237 0.61500 0.61840 Alpha virt. eigenvalues -- 0.62505 0.63512 0.64047 0.64435 0.65079 Alpha virt. eigenvalues -- 0.65948 0.66500 0.67105 0.67728 0.68088 Alpha virt. eigenvalues -- 0.68779 0.69453 0.69923 0.70668 0.70888 Alpha virt. eigenvalues -- 0.71948 0.72303 0.73301 0.74161 0.74606 Alpha virt. eigenvalues -- 0.75097 0.75445 0.76093 0.76592 0.77051 Alpha virt. eigenvalues -- 0.77414 0.77807 0.78859 0.79708 0.80679 Alpha virt. eigenvalues -- 0.81123 0.81999 0.82013 0.82491 0.83293 Alpha virt. eigenvalues -- 0.83948 0.84198 0.85297 0.85663 0.86308 Alpha virt. eigenvalues -- 0.86849 0.87336 0.87619 0.88683 0.89276 Alpha virt. eigenvalues -- 0.89527 0.89982 0.90923 0.91131 0.91718 Alpha virt. eigenvalues -- 0.92137 0.92830 0.93263 0.93689 0.94277 Alpha virt. eigenvalues -- 0.94439 0.94841 0.95665 0.96725 0.96854 Alpha virt. eigenvalues -- 0.97229 0.97955 0.98528 0.99069 0.99609 Alpha virt. eigenvalues -- 0.99836 1.00553 1.00902 1.00993 1.02027 Alpha virt. eigenvalues -- 1.02203 1.03029 1.03701 1.04567 1.04938 Alpha virt. eigenvalues -- 1.05462 1.05880 1.06500 1.07239 1.08169 Alpha virt. eigenvalues -- 1.09148 1.09336 1.09802 1.10513 1.11030 Alpha virt. eigenvalues -- 1.11516 1.12026 1.13291 1.13721 1.14157 Alpha virt. eigenvalues -- 1.15107 1.15626 1.16338 1.17390 1.17646 Alpha virt. eigenvalues -- 1.18420 1.18743 1.19334 1.20056 1.20509 Alpha virt. eigenvalues -- 1.20995 1.21988 1.22548 1.23373 1.23688 Alpha virt. eigenvalues -- 1.25075 1.25886 1.26323 1.27081 1.27981 Alpha virt. eigenvalues -- 1.28548 1.29120 1.30761 1.31197 1.32264 Alpha virt. eigenvalues -- 1.33320 1.34236 1.34686 1.35025 1.35116 Alpha virt. eigenvalues -- 1.36089 1.37354 1.37692 1.38361 1.38682 Alpha virt. eigenvalues -- 1.39440 1.40244 1.41443 1.41734 1.42319 Alpha virt. eigenvalues -- 1.42983 1.43538 1.43950 1.45087 1.45379 Alpha virt. eigenvalues -- 1.45709 1.46228 1.47297 1.48025 1.48683 Alpha virt. eigenvalues -- 1.49010 1.50558 1.50964 1.52013 1.53418 Alpha virt. eigenvalues -- 1.53586 1.54453 1.54914 1.55251 1.56317 Alpha virt. eigenvalues -- 1.56825 1.57601 1.58122 1.58978 1.59288 Alpha virt. eigenvalues -- 1.60156 1.60205 1.60480 1.61024 1.62267 Alpha virt. eigenvalues -- 1.62677 1.63725 1.64105 1.64343 1.64923 Alpha virt. eigenvalues -- 1.65638 1.65851 1.66572 1.67581 1.68058 Alpha virt. eigenvalues -- 1.68438 1.69094 1.70632 1.71508 1.71991 Alpha virt. eigenvalues -- 1.72867 1.73991 1.74773 1.75289 1.75609 Alpha virt. eigenvalues -- 1.76101 1.77003 1.77859 1.78267 1.79552 Alpha virt. eigenvalues -- 1.79828 1.79994 1.80817 1.81604 1.82227 Alpha virt. eigenvalues -- 1.83212 1.84092 1.84210 1.85293 1.85922 Alpha virt. eigenvalues -- 1.86303 1.87420 1.88330 1.88812 1.89780 Alpha virt. eigenvalues -- 1.90283 1.91793 1.92147 1.92765 1.93834 Alpha virt. eigenvalues -- 1.94166 1.96410 1.97324 1.98781 1.99906 Alpha virt. eigenvalues -- 2.00293 2.00632 2.01897 2.03100 2.04644 Alpha virt. eigenvalues -- 2.04853 2.05606 2.06322 2.06795 2.07663 Alpha virt. eigenvalues -- 2.07890 2.08934 2.09877 2.10669 2.10919 Alpha virt. eigenvalues -- 2.12236 2.12871 2.14394 2.15263 2.16072 Alpha virt. eigenvalues -- 2.17717 2.18208 2.18884 2.19292 2.20262 Alpha virt. eigenvalues -- 2.21179 2.21735 2.22301 2.22640 2.23785 Alpha virt. eigenvalues -- 2.24783 2.25252 2.26723 2.27302 2.28611 Alpha virt. eigenvalues -- 2.29961 2.30877 2.31962 2.32649 2.33915 Alpha virt. eigenvalues -- 2.35383 2.35968 2.36330 2.38056 2.38179 Alpha virt. eigenvalues -- 2.40349 2.40612 2.42193 2.43667 2.44943 Alpha virt. eigenvalues -- 2.46306 2.46429 2.49690 2.49933 2.51153 Alpha virt. eigenvalues -- 2.52475 2.53447 2.55085 2.56030 2.56990 Alpha virt. eigenvalues -- 2.58188 2.58790 2.61027 2.63192 2.63542 Alpha virt. eigenvalues -- 2.64871 2.67167 2.68549 2.69864 2.71268 Alpha virt. eigenvalues -- 2.71895 2.72903 2.74585 2.74836 2.76515 Alpha virt. eigenvalues -- 2.77557 2.80504 2.81172 2.83308 2.85111 Alpha virt. eigenvalues -- 2.89473 2.90531 2.92839 2.95301 2.95796 Alpha virt. eigenvalues -- 2.99190 3.00006 3.01937 3.03637 3.05209 Alpha virt. eigenvalues -- 3.07096 3.08918 3.09484 3.12672 3.14651 Alpha virt. eigenvalues -- 3.15815 3.19211 3.20871 3.24056 3.24693 Alpha virt. eigenvalues -- 3.26458 3.28506 3.29198 3.29792 3.31001 Alpha virt. eigenvalues -- 3.33174 3.34106 3.34990 3.35434 3.36955 Alpha virt. eigenvalues -- 3.39689 3.40704 3.41699 3.43476 3.43894 Alpha virt. eigenvalues -- 3.45531 3.46089 3.48000 3.49138 3.49653 Alpha virt. eigenvalues -- 3.49894 3.52223 3.54014 3.54156 3.55871 Alpha virt. eigenvalues -- 3.57031 3.58027 3.58172 3.58987 3.60193 Alpha virt. eigenvalues -- 3.60716 3.61288 3.62901 3.64075 3.65005 Alpha virt. eigenvalues -- 3.65528 3.67658 3.69143 3.69933 3.70791 Alpha virt. eigenvalues -- 3.72019 3.73391 3.75143 3.76093 3.76343 Alpha virt. eigenvalues -- 3.76592 3.77618 3.78982 3.79450 3.80009 Alpha virt. eigenvalues -- 3.80787 3.82410 3.83336 3.84400 3.85660 Alpha virt. eigenvalues -- 3.86556 3.88872 3.90324 3.91354 3.92176 Alpha virt. eigenvalues -- 3.93484 3.94654 3.96096 3.97556 3.97754 Alpha virt. eigenvalues -- 3.98560 3.99646 4.01372 4.01921 4.03901 Alpha virt. eigenvalues -- 4.04928 4.05727 4.06789 4.07604 4.08677 Alpha virt. eigenvalues -- 4.08997 4.09932 4.10691 4.11392 4.13652 Alpha virt. eigenvalues -- 4.14320 4.14697 4.15986 4.17275 4.20049 Alpha virt. eigenvalues -- 4.20958 4.21842 4.23066 4.23536 4.24609 Alpha virt. eigenvalues -- 4.25180 4.28513 4.29877 4.30353 4.33252 Alpha virt. eigenvalues -- 4.35079 4.35480 4.35719 4.36659 4.38967 Alpha virt. eigenvalues -- 4.40087 4.41853 4.43871 4.45259 4.46223 Alpha virt. eigenvalues -- 4.46958 4.50068 4.51444 4.52648 4.53564 Alpha virt. eigenvalues -- 4.54311 4.56428 4.56473 4.57190 4.57776 Alpha virt. eigenvalues -- 4.58482 4.61159 4.61983 4.64149 4.64659 Alpha virt. eigenvalues -- 4.66152 4.67093 4.68627 4.69192 4.70133 Alpha virt. eigenvalues -- 4.70153 4.71684 4.73770 4.75119 4.76526 Alpha virt. eigenvalues -- 4.78368 4.79136 4.80680 4.82399 4.83794 Alpha virt. eigenvalues -- 4.85668 4.86735 4.89218 4.91025 4.91639 Alpha virt. eigenvalues -- 4.93150 4.94311 4.94946 4.97349 4.99490 Alpha virt. eigenvalues -- 5.01545 5.03432 5.03583 5.05405 5.05893 Alpha virt. eigenvalues -- 5.07994 5.09063 5.10146 5.12043 5.12742 Alpha virt. eigenvalues -- 5.13429 5.14366 5.17063 5.18392 5.18896 Alpha virt. eigenvalues -- 5.20608 5.20784 5.22310 5.24067 5.24699 Alpha virt. eigenvalues -- 5.26861 5.27837 5.28778 5.29238 5.31103 Alpha virt. eigenvalues -- 5.32183 5.33696 5.35454 5.36251 5.39290 Alpha virt. eigenvalues -- 5.41548 5.42169 5.46694 5.46908 5.49413 Alpha virt. eigenvalues -- 5.50766 5.53337 5.53998 5.55544 5.56639 Alpha virt. eigenvalues -- 5.60998 5.61318 5.62804 5.66068 5.67448 Alpha virt. eigenvalues -- 5.70688 5.75389 5.79096 5.81835 5.84691 Alpha virt. eigenvalues -- 5.85121 5.88617 5.90465 5.92166 5.93284 Alpha virt. eigenvalues -- 5.95004 5.97394 5.98585 6.00446 6.02371 Alpha virt. eigenvalues -- 6.04381 6.05295 6.06666 6.10442 6.12857 Alpha virt. eigenvalues -- 6.15739 6.21080 6.25968 6.28723 6.30175 Alpha virt. eigenvalues -- 6.31770 6.34057 6.35474 6.38964 6.45343 Alpha virt. eigenvalues -- 6.48195 6.48720 6.51094 6.53475 6.58657 Alpha virt. eigenvalues -- 6.59985 6.63232 6.64547 6.64805 6.66417 Alpha virt. eigenvalues -- 6.67209 6.69334 6.71373 6.74552 6.75573 Alpha virt. eigenvalues -- 6.78115 6.80855 6.82104 6.82243 6.86093 Alpha virt. eigenvalues -- 6.90491 6.93183 6.93824 6.95627 6.98858 Alpha virt. eigenvalues -- 7.03346 7.06054 7.08102 7.10218 7.16096 Alpha virt. eigenvalues -- 7.18826 7.21603 7.22833 7.29039 7.34677 Alpha virt. eigenvalues -- 7.36569 7.38122 7.42960 7.47599 7.53121 Alpha virt. eigenvalues -- 7.60518 7.77068 7.86330 7.88569 8.02351 Alpha virt. eigenvalues -- 8.22968 8.38691 8.42773 13.81314 15.37094 Alpha virt. eigenvalues -- 15.60643 15.90001 17.60252 17.85503 17.97284 Alpha virt. eigenvalues -- 18.09982 18.79420 19.90454 Beta occ. eigenvalues -- -19.35479 -19.32272 -19.32047 -19.29781 -10.36317 Beta occ. eigenvalues -- -10.35560 -10.30229 -10.28846 -10.28301 -10.27586 Beta occ. eigenvalues -- -1.27178 -1.24737 -1.03370 -0.96880 -0.88056 Beta occ. eigenvalues -- -0.85533 -0.80299 -0.80063 -0.70502 -0.65818 Beta occ. eigenvalues -- -0.64968 -0.59998 -0.58268 -0.57610 -0.55654 Beta occ. eigenvalues -- -0.54708 -0.52806 -0.51588 -0.50475 -0.48495 Beta occ. eigenvalues -- -0.47698 -0.47520 -0.46256 -0.45904 -0.44463 Beta occ. eigenvalues -- -0.42385 -0.42134 -0.40222 -0.36430 -0.33920 Beta virt. eigenvalues -- -0.02325 0.02488 0.03561 0.03734 0.03977 Beta virt. eigenvalues -- 0.05145 0.05405 0.05670 0.06170 0.06405 Beta virt. eigenvalues -- 0.07605 0.07748 0.08097 0.08996 0.09746 Beta virt. eigenvalues -- 0.10422 0.10603 0.10898 0.11654 0.11745 Beta virt. eigenvalues -- 0.12643 0.12977 0.13197 0.13326 0.14167 Beta virt. eigenvalues -- 0.14290 0.14422 0.14833 0.15267 0.15472 Beta virt. eigenvalues -- 0.16188 0.17090 0.17337 0.17573 0.17966 Beta virt. eigenvalues -- 0.18479 0.18933 0.19341 0.19637 0.20208 Beta virt. eigenvalues -- 0.20835 0.21439 0.21851 0.22306 0.22677 Beta virt. eigenvalues -- 0.23663 0.24080 0.24251 0.24641 0.24921 Beta virt. eigenvalues -- 0.25225 0.25691 0.25888 0.26270 0.27052 Beta virt. eigenvalues -- 0.27512 0.28005 0.29037 0.29207 0.29658 Beta virt. eigenvalues -- 0.29798 0.30200 0.30527 0.31427 0.31502 Beta virt. eigenvalues -- 0.32133 0.32556 0.33326 0.33684 0.34114 Beta virt. eigenvalues -- 0.34624 0.34777 0.35837 0.35904 0.36844 Beta virt. eigenvalues -- 0.37064 0.37298 0.37581 0.38085 0.38514 Beta virt. eigenvalues -- 0.38942 0.39159 0.39806 0.40060 0.40672 Beta virt. eigenvalues -- 0.41305 0.41423 0.41793 0.42009 0.42550 Beta virt. eigenvalues -- 0.42692 0.43236 0.43642 0.43822 0.44191 Beta virt. eigenvalues -- 0.44676 0.44940 0.45563 0.46216 0.46361 Beta virt. eigenvalues -- 0.47102 0.47501 0.47805 0.48195 0.48882 Beta virt. eigenvalues -- 0.49301 0.49609 0.49812 0.50518 0.51159 Beta virt. eigenvalues -- 0.51836 0.52304 0.52582 0.53244 0.53544 Beta virt. eigenvalues -- 0.54142 0.54559 0.55072 0.55481 0.56176 Beta virt. eigenvalues -- 0.56849 0.57339 0.57564 0.58470 0.58982 Beta virt. eigenvalues -- 0.59573 0.59856 0.60310 0.61246 0.61536 Beta virt. eigenvalues -- 0.61868 0.62517 0.63531 0.64080 0.64465 Beta virt. eigenvalues -- 0.65151 0.65962 0.66536 0.67155 0.67768 Beta virt. eigenvalues -- 0.68101 0.68901 0.69562 0.70148 0.70772 Beta virt. eigenvalues -- 0.71086 0.71979 0.72388 0.73313 0.74187 Beta virt. eigenvalues -- 0.74627 0.75152 0.75482 0.76168 0.76631 Beta virt. eigenvalues -- 0.77130 0.77458 0.77830 0.79105 0.79797 Beta virt. eigenvalues -- 0.80783 0.81295 0.82001 0.82089 0.82631 Beta virt. eigenvalues -- 0.83365 0.84021 0.84368 0.85365 0.85696 Beta virt. eigenvalues -- 0.86375 0.86951 0.87432 0.87667 0.88707 Beta virt. eigenvalues -- 0.89329 0.89575 0.90028 0.90947 0.91222 Beta virt. eigenvalues -- 0.91815 0.92206 0.92856 0.93297 0.93751 Beta virt. eigenvalues -- 0.94378 0.94478 0.94879 0.95715 0.96747 Beta virt. eigenvalues -- 0.96915 0.97266 0.98038 0.98546 0.99093 Beta virt. eigenvalues -- 0.99649 0.99967 1.00619 1.00929 1.01081 Beta virt. eigenvalues -- 1.02091 1.02343 1.03093 1.03723 1.04621 Beta virt. eigenvalues -- 1.05000 1.05518 1.05955 1.06635 1.07332 Beta virt. eigenvalues -- 1.08189 1.09218 1.09409 1.09844 1.10579 Beta virt. eigenvalues -- 1.11075 1.11545 1.12025 1.13308 1.13768 Beta virt. eigenvalues -- 1.14205 1.15143 1.15693 1.16441 1.17431 Beta virt. eigenvalues -- 1.17667 1.18453 1.18773 1.19351 1.20073 Beta virt. eigenvalues -- 1.20539 1.21115 1.22040 1.22591 1.23428 Beta virt. eigenvalues -- 1.23733 1.25123 1.25935 1.26331 1.27118 Beta virt. eigenvalues -- 1.28059 1.28586 1.29147 1.30801 1.31258 Beta virt. eigenvalues -- 1.32277 1.33376 1.34258 1.34853 1.35043 Beta virt. eigenvalues -- 1.35150 1.36110 1.37386 1.37712 1.38427 Beta virt. eigenvalues -- 1.38699 1.39463 1.40291 1.41539 1.41816 Beta virt. eigenvalues -- 1.42377 1.43148 1.43731 1.44064 1.45199 Beta virt. eigenvalues -- 1.45415 1.45770 1.46258 1.47320 1.48094 Beta virt. eigenvalues -- 1.48786 1.49027 1.50618 1.50996 1.52105 Beta virt. eigenvalues -- 1.53444 1.53750 1.54503 1.54939 1.55404 Beta virt. eigenvalues -- 1.56458 1.56870 1.57646 1.58257 1.59046 Beta virt. eigenvalues -- 1.59345 1.60218 1.60353 1.60532 1.61128 Beta virt. eigenvalues -- 1.62370 1.62744 1.63794 1.64178 1.64408 Beta virt. eigenvalues -- 1.65060 1.65705 1.65944 1.66611 1.67639 Beta virt. eigenvalues -- 1.68107 1.68519 1.69119 1.70711 1.71621 Beta virt. eigenvalues -- 1.72130 1.72931 1.74049 1.74848 1.75470 Beta virt. eigenvalues -- 1.75636 1.76167 1.77046 1.77917 1.78371 Beta virt. eigenvalues -- 1.79728 1.79866 1.80043 1.80865 1.81737 Beta virt. eigenvalues -- 1.82321 1.83326 1.84188 1.84283 1.85378 Beta virt. eigenvalues -- 1.85997 1.86361 1.87459 1.88411 1.88877 Beta virt. eigenvalues -- 1.89809 1.90347 1.91867 1.92223 1.92893 Beta virt. eigenvalues -- 1.93990 1.94288 1.96512 1.97402 1.98842 Beta virt. eigenvalues -- 2.00060 2.00362 2.00783 2.02126 2.03296 Beta virt. eigenvalues -- 2.04825 2.04975 2.05716 2.06550 2.07100 Beta virt. eigenvalues -- 2.07861 2.07995 2.08988 2.10013 2.10780 Beta virt. eigenvalues -- 2.11346 2.12292 2.13164 2.14459 2.15576 Beta virt. eigenvalues -- 2.16450 2.17904 2.18514 2.18957 2.19930 Beta virt. eigenvalues -- 2.20609 2.21614 2.22077 2.22551 2.22972 Beta virt. eigenvalues -- 2.24165 2.25214 2.25433 2.27055 2.27819 Beta virt. eigenvalues -- 2.28831 2.30396 2.31191 2.32047 2.33028 Beta virt. eigenvalues -- 2.34003 2.35487 2.36271 2.36448 2.38210 Beta virt. eigenvalues -- 2.38271 2.40619 2.40878 2.42324 2.43886 Beta virt. eigenvalues -- 2.45142 2.46409 2.46541 2.49793 2.50197 Beta virt. eigenvalues -- 2.51375 2.52630 2.53594 2.55397 2.56224 Beta virt. eigenvalues -- 2.57085 2.58431 2.59023 2.61283 2.63323 Beta virt. eigenvalues -- 2.64011 2.65279 2.67382 2.68731 2.70052 Beta virt. eigenvalues -- 2.71528 2.72186 2.73322 2.74751 2.75028 Beta virt. eigenvalues -- 2.76662 2.77650 2.80616 2.81420 2.83514 Beta virt. eigenvalues -- 2.85201 2.89583 2.90631 2.93163 2.95566 Beta virt. eigenvalues -- 2.95944 2.99233 3.00363 3.02231 3.03730 Beta virt. eigenvalues -- 3.05356 3.07317 3.09191 3.09721 3.12828 Beta virt. eigenvalues -- 3.15041 3.15876 3.19284 3.20937 3.24707 Beta virt. eigenvalues -- 3.24818 3.26732 3.28581 3.29602 3.30065 Beta virt. eigenvalues -- 3.31108 3.33408 3.34256 3.35121 3.35626 Beta virt. eigenvalues -- 3.37124 3.39811 3.40860 3.41760 3.43669 Beta virt. eigenvalues -- 3.44048 3.45695 3.46137 3.48085 3.49407 Beta virt. eigenvalues -- 3.49704 3.49962 3.52348 3.54139 3.54281 Beta virt. eigenvalues -- 3.55992 3.57080 3.58058 3.58207 3.59028 Beta virt. eigenvalues -- 3.60271 3.60816 3.61380 3.62931 3.64125 Beta virt. eigenvalues -- 3.65051 3.65639 3.67718 3.69165 3.69947 Beta virt. eigenvalues -- 3.70823 3.72053 3.73416 3.75193 3.76182 Beta virt. eigenvalues -- 3.76377 3.76622 3.77678 3.79052 3.79557 Beta virt. eigenvalues -- 3.80053 3.80827 3.82469 3.83391 3.84446 Beta virt. eigenvalues -- 3.85704 3.86651 3.88932 3.90392 3.91409 Beta virt. eigenvalues -- 3.92212 3.93520 3.94697 3.96146 3.97605 Beta virt. eigenvalues -- 3.97848 3.98598 3.99733 4.01451 4.01990 Beta virt. eigenvalues -- 4.03960 4.04975 4.05846 4.06853 4.07660 Beta virt. eigenvalues -- 4.08748 4.09045 4.10024 4.10786 4.11431 Beta virt. eigenvalues -- 4.13708 4.14377 4.14761 4.16035 4.17307 Beta virt. eigenvalues -- 4.20315 4.21003 4.21900 4.23126 4.23579 Beta virt. eigenvalues -- 4.24666 4.25243 4.28577 4.29917 4.30417 Beta virt. eigenvalues -- 4.33355 4.35119 4.35736 4.35779 4.36879 Beta virt. eigenvalues -- 4.39055 4.40155 4.42463 4.43977 4.45593 Beta virt. eigenvalues -- 4.46402 4.47071 4.50145 4.51516 4.52744 Beta virt. eigenvalues -- 4.53598 4.54461 4.56471 4.56566 4.57752 Beta virt. eigenvalues -- 4.58004 4.58615 4.61391 4.62049 4.64258 Beta virt. eigenvalues -- 4.64779 4.66449 4.67408 4.68767 4.69335 Beta virt. eigenvalues -- 4.70162 4.71480 4.71740 4.74132 4.75244 Beta virt. eigenvalues -- 4.76697 4.78511 4.79687 4.81209 4.82717 Beta virt. eigenvalues -- 4.84115 4.85755 4.86919 4.89483 4.91494 Beta virt. eigenvalues -- 4.91714 4.93326 4.94354 4.94991 4.98026 Beta virt. eigenvalues -- 4.99656 5.01575 5.03498 5.03670 5.05514 Beta virt. eigenvalues -- 5.05930 5.08047 5.09219 5.10201 5.12102 Beta virt. eigenvalues -- 5.12815 5.13447 5.14395 5.17102 5.18539 Beta virt. eigenvalues -- 5.18946 5.20643 5.20811 5.22358 5.24157 Beta virt. eigenvalues -- 5.24759 5.26940 5.27908 5.28882 5.29291 Beta virt. eigenvalues -- 5.31121 5.32236 5.33797 5.35530 5.36291 Beta virt. eigenvalues -- 5.39320 5.41584 5.42195 5.46731 5.46932 Beta virt. eigenvalues -- 5.49463 5.50845 5.53389 5.54044 5.55606 Beta virt. eigenvalues -- 5.56694 5.61043 5.61364 5.62849 5.66109 Beta virt. eigenvalues -- 5.67592 5.70720 5.75730 5.79567 5.81969 Beta virt. eigenvalues -- 5.84741 5.85392 5.88694 5.90536 5.92597 Beta virt. eigenvalues -- 5.93379 5.95200 5.97520 5.98699 6.00678 Beta virt. eigenvalues -- 6.03358 6.04756 6.05840 6.07917 6.10788 Beta virt. eigenvalues -- 6.13158 6.16300 6.21108 6.28040 6.30759 Beta virt. eigenvalues -- 6.31945 6.32911 6.35168 6.36921 6.39873 Beta virt. eigenvalues -- 6.45624 6.48490 6.49322 6.52055 6.55761 Beta virt. eigenvalues -- 6.58962 6.60236 6.64333 6.65119 6.65835 Beta virt. eigenvalues -- 6.67434 6.68683 6.69985 6.71840 6.74916 Beta virt. eigenvalues -- 6.76048 6.78740 6.81633 6.82232 6.87471 Beta virt. eigenvalues -- 6.90159 6.91037 6.93784 6.94351 6.96096 Beta virt. eigenvalues -- 7.03459 7.03594 7.06070 7.09499 7.10926 Beta virt. eigenvalues -- 7.16129 7.19620 7.23281 7.26061 7.30079 Beta virt. eigenvalues -- 7.34778 7.37709 7.39813 7.44359 7.47761 Beta virt. eigenvalues -- 7.56138 7.60545 7.77072 7.86972 7.89063 Beta virt. eigenvalues -- 8.03602 8.22986 8.38695 8.43781 13.84109 Beta virt. eigenvalues -- 15.37129 15.61868 15.90126 17.60260 17.85515 Beta virt. eigenvalues -- 17.97315 18.09975 18.79428 19.90485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.422009 0.433796 -0.023473 -0.032251 -0.065161 -0.056896 2 C 0.433796 6.867716 0.246747 0.584035 -0.847517 0.008124 3 H -0.023473 0.246747 0.444409 -0.050019 0.076436 0.013217 4 H -0.032251 0.584035 -0.050019 0.549690 -0.218365 0.055580 5 C -0.065161 -0.847517 0.076436 -0.218365 7.949975 -0.686124 6 C -0.056896 0.008124 0.013217 0.055580 -0.686124 6.847010 7 H -0.022293 -0.069565 0.005229 -0.004635 -0.091800 0.495105 8 H 0.001747 0.079638 0.005577 0.012127 -0.173233 0.363871 9 C 0.009201 -0.012583 -0.015071 -0.008770 -0.047232 -0.249664 10 H 0.000515 0.020634 -0.025392 0.011621 0.021959 -0.077897 11 C -0.000373 -0.011496 0.005020 -0.001801 -0.040310 0.066354 12 H 0.000710 0.001425 0.000658 -0.000174 -0.002496 -0.021800 13 H 0.001452 0.002009 -0.000750 -0.000382 0.003846 -0.021215 14 H -0.000664 -0.001674 0.000525 -0.000005 0.002424 0.003123 15 C 0.025006 -0.112921 -0.011796 -0.094619 -0.610277 -0.219827 16 H -0.001522 -0.002809 0.002754 0.000751 0.064009 -0.007688 17 H 0.001748 -0.011232 0.000571 -0.007704 -0.130399 -0.046084 18 H 0.001301 -0.049444 -0.003675 -0.017434 -0.111536 -0.001691 19 O 0.021731 0.119462 -0.003786 0.021113 -0.536842 -0.023902 20 O 0.009773 0.087823 0.003798 -0.013789 -0.254050 -0.010617 21 O -0.000841 0.010739 0.000148 0.000479 -0.041708 0.030443 22 O -0.001311 -0.009567 0.008024 0.000912 0.003774 -0.018681 23 H 0.000135 0.000613 -0.000727 -0.000005 0.003398 0.000982 7 8 9 10 11 12 1 H -0.022293 0.001747 0.009201 0.000515 -0.000373 0.000710 2 C -0.069565 0.079638 -0.012583 0.020634 -0.011496 0.001425 3 H 0.005229 0.005577 -0.015071 -0.025392 0.005020 0.000658 4 H -0.004635 0.012127 -0.008770 0.011621 -0.001801 -0.000174 5 C -0.091800 -0.173233 -0.047232 0.021959 -0.040310 -0.002496 6 C 0.495105 0.363871 -0.249664 -0.077897 0.066354 -0.021800 7 H 0.511707 -0.103715 -0.032973 -0.026888 0.028466 -0.001672 8 H -0.103715 0.831258 -0.066128 0.057148 -0.081749 -0.016568 9 C -0.032973 -0.066128 5.762742 0.398000 -0.410793 -0.009416 10 H -0.026888 0.057148 0.398000 0.681617 -0.170412 -0.020053 11 C 0.028466 -0.081749 -0.410793 -0.170412 6.532094 0.462151 12 H -0.001672 -0.016568 -0.009416 -0.020053 0.462151 0.363031 13 H -0.007059 -0.022253 -0.018690 -0.015437 0.374092 0.004408 14 H 0.004910 -0.004452 -0.051074 -0.008397 0.443811 0.011331 15 C 0.031428 -0.154742 0.009563 -0.015898 0.005521 0.002504 16 H 0.002085 0.010947 -0.011109 0.001112 -0.001229 0.000086 17 H 0.003762 -0.042570 -0.001119 -0.002734 0.000041 0.000363 18 H 0.001437 -0.011820 0.005660 -0.000623 0.001244 0.000038 19 O 0.033944 -0.004875 0.003090 0.002809 -0.000937 0.000332 20 O -0.006760 0.001891 -0.001575 0.000187 -0.000829 -0.000133 21 O 0.000126 -0.026038 -0.058428 -0.020588 0.058562 -0.003882 22 O 0.000828 -0.008166 -0.000952 -0.036285 -0.029014 -0.001818 23 H 0.000468 0.000206 -0.033482 0.014743 0.005617 -0.002249 13 14 15 16 17 18 1 H 0.001452 -0.000664 0.025006 -0.001522 0.001748 0.001301 2 C 0.002009 -0.001674 -0.112921 -0.002809 -0.011232 -0.049444 3 H -0.000750 0.000525 -0.011796 0.002754 0.000571 -0.003675 4 H -0.000382 -0.000005 -0.094619 0.000751 -0.007704 -0.017434 5 C 0.003846 0.002424 -0.610277 0.064009 -0.130399 -0.111536 6 C -0.021215 0.003123 -0.219827 -0.007688 -0.046084 -0.001691 7 H -0.007059 0.004910 0.031428 0.002085 0.003762 0.001437 8 H -0.022253 -0.004452 -0.154742 0.010947 -0.042570 -0.011820 9 C -0.018690 -0.051074 0.009563 -0.011109 -0.001119 0.005660 10 H -0.015437 -0.008397 -0.015898 0.001112 -0.002734 -0.000623 11 C 0.374092 0.443811 0.005521 -0.001229 0.000041 0.001244 12 H 0.004408 0.011331 0.002504 0.000086 0.000363 0.000038 13 H 0.443846 -0.027395 0.001033 -0.000295 0.000005 0.000077 14 H -0.027395 0.368838 -0.000993 -0.000098 0.000169 0.000024 15 C 0.001033 -0.000993 7.059161 0.245502 0.541312 0.532051 16 H -0.000295 -0.000098 0.245502 0.342283 -0.023766 -0.014805 17 H 0.000005 0.000169 0.541312 -0.023766 0.408791 0.024219 18 H 0.000077 0.000024 0.532051 -0.014805 0.024219 0.374233 19 O 0.000296 -0.000315 0.117719 -0.000191 0.025837 0.006055 20 O -0.000159 -0.000021 0.055264 -0.000287 0.010398 0.011887 21 O 0.025958 -0.009119 0.014698 0.004575 0.002499 -0.001197 22 O 0.002397 -0.013411 0.002621 0.003476 0.000694 0.000171 23 H 0.002595 0.003243 0.000809 0.000256 -0.000142 0.000058 19 20 21 22 23 1 H 0.021731 0.009773 -0.000841 -0.001311 0.000135 2 C 0.119462 0.087823 0.010739 -0.009567 0.000613 3 H -0.003786 0.003798 0.000148 0.008024 -0.000727 4 H 0.021113 -0.013789 0.000479 0.000912 -0.000005 5 C -0.536842 -0.254050 -0.041708 0.003774 0.003398 6 C -0.023902 -0.010617 0.030443 -0.018681 0.000982 7 H 0.033944 -0.006760 0.000126 0.000828 0.000468 8 H -0.004875 0.001891 -0.026038 -0.008166 0.000206 9 C 0.003090 -0.001575 -0.058428 -0.000952 -0.033482 10 H 0.002809 0.000187 -0.020588 -0.036285 0.014743 11 C -0.000937 -0.000829 0.058562 -0.029014 0.005617 12 H 0.000332 -0.000133 -0.003882 -0.001818 -0.002249 13 H 0.000296 -0.000159 0.025958 0.002397 0.002595 14 H -0.000315 -0.000021 -0.009119 -0.013411 0.003243 15 C 0.117719 0.055264 0.014698 0.002621 0.000809 16 H -0.000191 -0.000287 0.004575 0.003476 0.000256 17 H 0.025837 0.010398 0.002499 0.000694 -0.000142 18 H 0.006055 0.011887 -0.001197 0.000171 0.000058 19 O 8.831269 -0.301408 0.006830 0.000399 -0.000008 20 O -0.301408 8.851246 -0.000092 -0.000113 0.000007 21 O 0.006830 -0.000092 8.678778 -0.270984 0.058322 22 O 0.000399 -0.000113 -0.270984 8.569559 0.158170 23 H -0.000008 0.000007 0.058322 0.158170 0.615159 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003451 -0.006246 -0.003302 0.001223 -0.001401 0.002913 2 C -0.006246 -0.073702 0.025464 -0.024483 0.082656 -0.005210 3 H -0.003302 0.025464 -0.006073 0.008436 -0.012551 0.001544 4 H 0.001223 -0.024483 0.008436 -0.016083 0.019144 -0.002564 5 C -0.001401 0.082656 -0.012551 0.019144 -0.104904 -0.033516 6 C 0.002913 -0.005210 0.001544 -0.002564 -0.033516 0.074339 7 H -0.000022 0.005262 -0.001194 0.000839 -0.001969 -0.007005 8 H -0.001521 -0.009846 0.002925 -0.001439 -0.033183 0.004211 9 C 0.002342 0.001288 -0.002708 0.000365 -0.016346 -0.010850 10 H 0.001248 -0.004469 0.000242 -0.000671 -0.006055 -0.009063 11 C 0.000385 0.000302 -0.001006 0.000259 0.001940 0.003651 12 H 0.000106 -0.000030 -0.000243 0.000069 -0.000653 -0.003033 13 H -0.000021 -0.000288 -0.000020 -0.000003 0.000393 0.000079 14 H 0.000052 0.000142 -0.000071 0.000019 -0.000010 0.000261 15 C 0.001685 0.038614 -0.010946 0.012274 0.061095 -0.021131 16 H -0.000117 -0.007655 0.000135 -0.001299 -0.003294 -0.002568 17 H 0.000079 0.004791 -0.000520 0.000871 0.004851 0.001092 18 H 0.000217 0.006071 -0.001138 0.002127 0.005124 -0.001976 19 O 0.004223 -0.032485 -0.001101 -0.004173 0.021261 0.042504 20 O -0.004094 -0.001315 0.002224 0.001008 0.003480 -0.011757 21 O -0.000334 -0.000067 0.000643 0.000051 0.000524 0.000749 22 O 0.000052 0.000486 -0.000057 0.000026 -0.000296 0.000563 23 H -0.000009 -0.000081 0.000040 -0.000013 0.000011 -0.000032 7 8 9 10 11 12 1 H -0.000022 -0.001521 0.002342 0.001248 0.000385 0.000106 2 C 0.005262 -0.009846 0.001288 -0.004469 0.000302 -0.000030 3 H -0.001194 0.002925 -0.002708 0.000242 -0.001006 -0.000243 4 H 0.000839 -0.001439 0.000365 -0.000671 0.000259 0.000069 5 C -0.001969 -0.033183 -0.016346 -0.006055 0.001940 -0.000653 6 C -0.007005 0.004211 -0.010850 -0.009063 0.003651 -0.003033 7 H 0.006690 -0.008246 0.002554 0.004978 0.000077 0.001729 8 H -0.008246 0.037643 0.008422 -0.007651 -0.005382 -0.003787 9 C 0.002554 0.008422 0.008530 0.002227 -0.000867 0.001914 10 H 0.004978 -0.007651 0.002227 0.010999 0.003035 0.002803 11 C 0.000077 -0.005382 -0.000867 0.003035 -0.000843 0.000253 12 H 0.001729 -0.003787 0.001914 0.002803 0.000253 0.001660 13 H -0.000843 0.000339 0.000806 0.000099 -0.000151 -0.000371 14 H 0.000099 -0.000182 -0.000078 -0.000095 -0.000242 -0.000054 15 C -0.004056 0.010528 -0.002462 0.003515 -0.000535 -0.000126 16 H 0.000401 -0.003650 0.000102 0.000648 0.000232 0.000046 17 H -0.000262 0.002920 -0.000723 0.000194 -0.000280 -0.000026 18 H -0.000330 0.001232 0.000098 0.000073 0.000014 -0.000021 19 O -0.000947 0.003936 0.003093 0.000933 0.000152 0.000193 20 O 0.000897 0.000432 -0.000315 -0.000097 -0.000108 -0.000022 21 O -0.000666 0.002370 -0.000046 -0.001602 -0.000276 -0.000211 22 O -0.000100 0.000413 -0.000186 -0.000257 -0.000238 -0.000070 23 H -0.000054 0.000274 0.000222 -0.000375 -0.000131 -0.000067 13 14 15 16 17 18 1 H -0.000021 0.000052 0.001685 -0.000117 0.000079 0.000217 2 C -0.000288 0.000142 0.038614 -0.007655 0.004791 0.006071 3 H -0.000020 -0.000071 -0.010946 0.000135 -0.000520 -0.001138 4 H -0.000003 0.000019 0.012274 -0.001299 0.000871 0.002127 5 C 0.000393 -0.000010 0.061095 -0.003294 0.004851 0.005124 6 C 0.000079 0.000261 -0.021131 -0.002568 0.001092 -0.001976 7 H -0.000843 0.000099 -0.004056 0.000401 -0.000262 -0.000330 8 H 0.000339 -0.000182 0.010528 -0.003650 0.002920 0.001232 9 C 0.000806 -0.000078 -0.002462 0.000102 -0.000723 0.000098 10 H 0.000099 -0.000095 0.003515 0.000648 0.000194 0.000073 11 C -0.000151 -0.000242 -0.000535 0.000232 -0.000280 0.000014 12 H -0.000371 -0.000054 -0.000126 0.000046 -0.000026 -0.000021 13 H 0.000363 -0.000207 -0.000083 -0.000006 -0.000001 0.000002 14 H -0.000207 0.000457 -0.000072 0.000016 -0.000014 -0.000005 15 C -0.000083 -0.000072 -0.054070 0.016665 -0.011657 -0.010241 16 H -0.000006 0.000016 0.016665 -0.006064 0.002203 0.004008 17 H -0.000001 -0.000014 -0.011657 0.002203 0.000042 -0.001774 18 H 0.000002 -0.000005 -0.010241 0.004008 -0.001774 -0.004533 19 O -0.000044 0.000021 -0.032726 -0.000252 -0.000568 -0.002807 20 O -0.000022 -0.000005 0.004674 0.001942 -0.002572 0.000535 21 O -0.000009 0.000002 -0.001389 -0.000504 0.000095 -0.000015 22 O 0.000009 -0.000008 -0.000428 -0.000002 -0.000066 -0.000026 23 H 0.000015 -0.000021 -0.000019 -0.000027 -0.000005 0.000005 19 20 21 22 23 1 H 0.004223 -0.004094 -0.000334 0.000052 -0.000009 2 C -0.032485 -0.001315 -0.000067 0.000486 -0.000081 3 H -0.001101 0.002224 0.000643 -0.000057 0.000040 4 H -0.004173 0.001008 0.000051 0.000026 -0.000013 5 C 0.021261 0.003480 0.000524 -0.000296 0.000011 6 C 0.042504 -0.011757 0.000749 0.000563 -0.000032 7 H -0.000947 0.000897 -0.000666 -0.000100 -0.000054 8 H 0.003936 0.000432 0.002370 0.000413 0.000274 9 C 0.003093 -0.000315 -0.000046 -0.000186 0.000222 10 H 0.000933 -0.000097 -0.001602 -0.000257 -0.000375 11 C 0.000152 -0.000108 -0.000276 -0.000238 -0.000131 12 H 0.000193 -0.000022 -0.000211 -0.000070 -0.000067 13 H -0.000044 -0.000022 -0.000009 0.000009 0.000015 14 H 0.000021 -0.000005 0.000002 -0.000008 -0.000021 15 C -0.032726 0.004674 -0.001389 -0.000428 -0.000019 16 H -0.000252 0.001942 -0.000504 -0.000002 -0.000027 17 H -0.000568 -0.002572 0.000095 -0.000066 -0.000005 18 H -0.002807 0.000535 -0.000015 -0.000026 0.000005 19 O 0.469068 -0.176598 -0.000096 0.000003 -0.000001 20 O -0.176598 0.889811 -0.000140 -0.000002 -0.000003 21 O -0.000096 -0.000140 0.000644 0.000095 -0.000001 22 O 0.000003 -0.000002 0.000095 -0.000110 0.000178 23 H -0.000001 -0.000003 -0.000001 0.000178 0.000083 Mulliken charges and spin densities: 1 2 1 H 0.275662 0.000908 2 C -1.333956 -0.000801 3 H 0.321577 0.000725 4 H 0.213646 -0.004017 5 C 1.731228 -0.013699 6 C -0.441723 0.023201 7 H 0.247863 -0.002168 8 H 0.351899 0.000761 9 C 0.840803 -0.002617 10 H 0.210258 0.000657 11 C -1.234032 0.000242 12 H 0.233222 0.000061 13 H 0.251620 0.000037 14 H 0.279220 0.000004 15 C -1.423121 -0.000891 16 H 0.385960 0.000960 17 H 0.245342 -0.001331 18 H 0.253767 -0.003359 19 O -0.318622 0.293588 20 O -0.442440 0.707954 21 O -0.459282 -0.000183 22 O -0.360724 -0.000021 23 H 0.171830 -0.000010 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.523071 -0.003185 5 C 1.731228 -0.013699 6 C 0.158039 0.021794 9 C 1.051062 -0.001960 11 C -0.469970 0.000343 15 C -0.538051 -0.004621 19 O -0.318622 0.293588 20 O -0.442440 0.707954 21 O -0.459282 -0.000183 22 O -0.188894 -0.000031 Electronic spatial extent (au): = 1825.0746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6405 Y= 0.6411 Z= -0.1732 Tot= 3.7006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.2621 YY= -61.7933 ZZ= -59.6736 XY= 4.4101 XZ= -3.2140 YZ= 1.3192 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6858 YY= 0.7830 ZZ= 2.9027 XY= 4.4101 XZ= -3.2140 YZ= 1.3192 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 77.5391 YYY= -0.7530 ZZZ= -2.3536 XYY= -0.2613 XXY= -13.2716 XXZ= -10.9267 XZZ= -2.4511 YZZ= -0.0363 YYZ= -0.3570 XYZ= 3.7016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1533.5223 YYYY= -443.2709 ZZZZ= -256.4148 XXXY= -37.2241 XXXZ= -49.2213 YYYX= -20.2808 YYYZ= 6.0914 ZZZX= -0.4685 ZZZY= -1.1155 XXYY= -334.0364 XXZZ= -296.4258 YYZZ= -116.1806 XXYZ= 17.1828 YYXZ= -6.1456 ZZXY= -8.7927 N-N= 5.984799751914D+02 E-N=-2.454832009906D+03 KE= 5.340850165660D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00021 -0.95524 -0.34085 -0.31863 2 C(13) 0.00307 3.45589 1.23315 1.15276 3 H(1) -0.00035 -1.56346 -0.55788 -0.52151 4 H(1) -0.00020 -0.90808 -0.32403 -0.30290 5 C(13) -0.00938 -10.54574 -3.76298 -3.51768 6 C(13) -0.00116 -1.30646 -0.46618 -0.43579 7 H(1) -0.00021 -0.93555 -0.33383 -0.31207 8 H(1) -0.00001 -0.05145 -0.01836 -0.01716 9 C(13) -0.00075 -0.84357 -0.30101 -0.28139 10 H(1) 0.00007 0.29857 0.10654 0.09959 11 C(13) -0.00004 -0.04746 -0.01693 -0.01583 12 H(1) 0.00000 0.00505 0.00180 0.00168 13 H(1) 0.00000 -0.00239 -0.00085 -0.00080 14 H(1) -0.00002 -0.07302 -0.02606 -0.02436 15 C(13) 0.00223 2.50681 0.89449 0.83618 16 H(1) -0.00044 -1.95203 -0.69653 -0.65113 17 H(1) -0.00023 -1.04723 -0.37368 -0.34932 18 H(1) -0.00012 -0.55588 -0.19835 -0.18542 19 O(17) 0.03925 -23.79598 -8.49100 -7.93749 20 O(17) 0.04011 -24.31306 -8.67550 -8.10996 21 O(17) 0.00004 -0.02242 -0.00800 -0.00748 22 O(17) -0.00003 0.01871 0.00668 0.00624 23 H(1) 0.00000 0.00088 0.00031 0.00029 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000529 -0.004822 0.004294 2 Atom -0.004496 -0.002923 0.007419 3 Atom 0.002316 -0.000735 -0.001581 4 Atom -0.001312 0.000481 0.000830 5 Atom 0.010302 -0.003623 -0.006678 6 Atom 0.009703 -0.005185 -0.004518 7 Atom 0.008064 -0.002728 -0.005337 8 Atom 0.006120 -0.003833 -0.002287 9 Atom 0.002374 -0.001161 -0.001214 10 Atom 0.002756 -0.001533 -0.001224 11 Atom 0.001637 -0.000822 -0.000816 12 Atom 0.001364 -0.000533 -0.000830 13 Atom 0.001393 -0.000673 -0.000720 14 Atom 0.001058 -0.000528 -0.000530 15 Atom -0.004108 0.012291 -0.008183 16 Atom 0.002218 0.000917 -0.003136 17 Atom -0.000511 -0.001787 0.002298 18 Atom -0.002183 0.009067 -0.006884 19 Atom -0.818540 -0.712212 1.530753 20 Atom -1.511828 -1.276273 2.788101 21 Atom 0.002179 -0.001001 -0.001179 22 Atom 0.001136 -0.000611 -0.000524 23 Atom 0.000863 -0.000394 -0.000469 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000912 0.007161 -0.000844 2 Atom -0.002301 0.002438 -0.016725 3 Atom -0.003832 0.002578 -0.002326 4 Atom -0.005875 0.007128 -0.009717 5 Atom -0.007970 0.001470 -0.000556 6 Atom 0.000971 -0.000597 0.000846 7 Atom 0.006913 0.001118 0.000681 8 Atom 0.001738 -0.004343 -0.000745 9 Atom 0.000332 -0.000181 0.000062 10 Atom -0.000150 0.001291 -0.000045 11 Atom 0.000403 0.000020 0.000006 12 Atom 0.000903 0.000227 0.000084 13 Atom 0.000525 -0.000419 -0.000084 14 Atom 0.000210 0.000086 0.000016 15 Atom -0.003622 -0.001829 0.012994 16 Atom -0.004378 -0.001097 0.001406 17 Atom -0.004200 -0.006028 0.005217 18 Atom -0.007887 -0.003229 0.005155 19 Atom -0.032505 0.071834 0.522962 20 Atom 0.006518 0.119618 0.946498 21 Atom -0.001033 -0.000208 0.000149 22 Atom -0.000386 0.000116 0.000031 23 Atom -0.000330 -0.000062 0.000017 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0052 -2.757 -0.984 -0.920 0.6368 0.6435 -0.4246 1 H(1) Bbb -0.0047 -2.534 -0.904 -0.845 -0.4722 0.7609 0.4450 Bcc 0.0099 5.292 1.888 1.765 0.6095 -0.0829 0.7885 Baa -0.0153 -2.050 -0.731 -0.684 0.0386 0.8064 0.5902 2 C(13) Bbb -0.0049 -0.661 -0.236 -0.221 0.9903 0.0480 -0.1305 Bcc 0.0202 2.711 0.967 0.904 0.1336 -0.5895 0.7967 Baa -0.0037 -1.953 -0.697 -0.651 0.2696 0.7905 0.5499 3 H(1) Bbb -0.0027 -1.462 -0.522 -0.488 -0.6057 -0.3048 0.7350 Bcc 0.0064 3.415 1.219 1.139 0.7486 -0.5313 0.3966 Baa -0.0092 -4.931 -1.759 -1.645 -0.2160 0.6218 0.7528 4 H(1) Bbb -0.0062 -3.306 -1.180 -1.103 0.8491 0.5002 -0.1696 Bcc 0.0154 8.237 2.939 2.748 0.4820 -0.6026 0.6360 Baa -0.0073 -0.975 -0.348 -0.325 0.4184 0.8835 -0.2105 5 C(13) Bbb -0.0068 -0.909 -0.324 -0.303 0.0201 0.2227 0.9747 Bcc 0.0140 1.884 0.672 0.628 0.9080 -0.4121 0.0755 Baa -0.0058 -0.784 -0.280 -0.262 -0.0731 0.8255 -0.5596 6 C(13) Bbb -0.0039 -0.529 -0.189 -0.176 -0.0037 0.5609 0.8279 Bcc 0.0098 1.313 0.469 0.438 0.9973 0.0626 -0.0379 Baa -0.0061 -3.267 -1.166 -1.090 -0.4203 0.8907 -0.1734 7 H(1) Bbb -0.0054 -2.890 -1.031 -0.964 -0.1445 0.1230 0.9818 Bcc 0.0115 6.156 2.197 2.054 0.8958 0.4377 0.0770 Baa -0.0041 -2.207 -0.787 -0.736 0.1529 0.7386 0.6566 8 H(1) Bbb -0.0041 -2.199 -0.785 -0.733 -0.3863 0.6562 -0.6482 Bcc 0.0083 4.405 1.572 1.469 0.9096 0.1545 -0.3856 Baa -0.0013 -0.173 -0.062 -0.058 0.0950 -0.6294 0.7712 9 C(13) Bbb -0.0011 -0.151 -0.054 -0.050 -0.0403 0.7717 0.6348 Bcc 0.0024 0.324 0.116 0.108 0.9947 0.0914 -0.0480 Baa -0.0016 -0.857 -0.306 -0.286 -0.2834 0.0139 0.9589 10 H(1) Bbb -0.0015 -0.821 -0.293 -0.274 0.0360 0.9993 -0.0038 Bcc 0.0031 1.677 0.599 0.560 0.9583 -0.0334 0.2837 Baa -0.0009 -0.119 -0.042 -0.040 -0.1572 0.9865 -0.0450 11 C(13) Bbb -0.0008 -0.109 -0.039 -0.037 -0.0153 0.0431 0.9990 Bcc 0.0017 0.228 0.081 0.076 0.9874 0.1577 0.0083 Baa -0.0009 -0.478 -0.170 -0.159 -0.3799 0.9130 0.1487 12 H(1) Bbb -0.0009 -0.455 -0.162 -0.152 -0.0303 -0.1729 0.9845 Bcc 0.0017 0.932 0.333 0.311 0.9245 0.3695 0.0933 Baa -0.0008 -0.435 -0.155 -0.145 0.2885 -0.6559 0.6975 13 H(1) Bbb -0.0008 -0.418 -0.149 -0.139 -0.0401 0.7196 0.6932 Bcc 0.0016 0.853 0.304 0.284 0.9566 0.2280 -0.1813 Baa -0.0006 -0.297 -0.106 -0.099 -0.1133 0.9664 -0.2308 14 H(1) Bbb -0.0005 -0.285 -0.102 -0.095 -0.0819 0.2225 0.9715 Bcc 0.0011 0.582 0.208 0.194 0.9902 0.1290 0.0539 Baa -0.0145 -1.944 -0.694 -0.649 0.0065 -0.4358 0.9000 15 C(13) Bbb -0.0048 -0.646 -0.230 -0.215 0.9853 0.1565 0.0687 Bcc 0.0193 2.590 0.924 0.864 -0.1708 0.8863 0.4304 Baa -0.0036 -1.928 -0.688 -0.643 -0.1459 -0.4190 0.8962 16 H(1) Bbb -0.0027 -1.443 -0.515 -0.481 0.6565 0.6367 0.4045 Bcc 0.0063 3.371 1.203 1.124 0.7401 -0.6474 -0.1822 Baa -0.0054 -2.882 -1.028 -0.961 0.5578 0.8213 -0.1198 17 H(1) Bbb -0.0053 -2.817 -1.005 -0.940 0.6227 -0.3186 0.7146 Bcc 0.0107 5.699 2.034 1.901 -0.5488 0.4732 0.6891 Baa -0.0087 -4.629 -1.652 -1.544 0.2963 -0.1427 0.9444 18 H(1) Bbb -0.0061 -3.280 -1.170 -1.094 0.8442 0.5017 -0.1891 Bcc 0.0148 7.909 2.822 2.638 -0.4468 0.8532 0.2691 Baa -0.8716 63.068 22.504 21.037 0.6764 0.7152 -0.1759 19 O(17) Bbb -0.7767 56.203 20.055 18.747 0.7361 -0.6648 0.1277 Bcc 1.6483 -119.270 -42.559 -39.784 0.0256 0.2159 0.9761 Baa -1.5247 110.327 39.367 36.801 0.8934 0.4330 -0.1198 20 O(17) Bbb -1.4761 106.809 38.112 35.628 -0.4485 0.8751 -0.1817 Bcc 3.0008 -217.136 -77.480 -72.429 0.0262 0.2160 0.9760 Baa -0.0014 0.098 0.035 0.033 0.2223 0.8544 -0.4696 21 O(17) Bbb -0.0011 0.083 0.030 0.028 0.1899 0.4345 0.8804 Bcc 0.0025 -0.181 -0.065 -0.060 0.9563 -0.2849 -0.0657 Baa -0.0007 0.051 0.018 0.017 0.2135 0.9323 -0.2919 22 O(17) Bbb -0.0005 0.037 0.013 0.012 0.0024 0.2983 0.9545 Bcc 0.0012 -0.089 -0.032 -0.030 0.9769 -0.2045 0.0614 Baa -0.0005 -0.254 -0.091 -0.085 0.1979 0.8828 -0.4261 23 H(1) Bbb -0.0005 -0.251 -0.090 -0.084 0.1422 0.4043 0.9035 Bcc 0.0009 0.506 0.180 0.169 0.9699 -0.2394 -0.0455 --------------------------------------------------------------------------------- 1\1\GINC-NODE231\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O4(2)\ROOT\30-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.020004 065,0.2813673816,2.144186708\C,-1.1218836768,-0.5566991695,1.454225410 8\H,-0.3018819523,-1.2536456606,1.6209017159\H,-2.058237571,-1.0704961 295,1.6620481231\C,-1.1100738634,-0.0855641693,0.0121974308\C,0.035739 9168,0.8792892821,-0.3052581668\H,-0.217843883,1.8462320441,0.13359316 66\H,0.0940821377,1.0285846985,-1.3855280671\C,1.41374531,0.5115433313 ,0.2260812111\H,1.3691058063,0.3568659334,1.3069159989\C,2.4395816739, 1.5848839166,-0.0926557898\H,2.1679040791,2.5223185164,0.3922914151\H, 2.4936172467,1.7551551151,-1.1687313334\H,3.4238255239,1.2952036636,0. 2714189726\C,-1.2291483122,-1.2362393818,-0.968857458\H,-0.3531445299, -1.8744034444,-0.8842237885\H,-1.2897879319,-0.8626761828,-1.990839147 2\H,-2.1224244371,-1.8194095996,-0.7542016445\O,-2.2881999491,0.805130 2106,-0.1829161592\O,-3.4238197479,0.2061182076,-0.0082500848\O,1.7516 228423,-0.7360964699,-0.3763322028\O,2.882759178,-1.2676697744,0.30520 63551\H,3.5695112051,-1.185687319,-0.3637326659\\Version=EM64L-G09RevD .01\State=2-A\HF=-537.1857121\S2=0.754641\S2-1=0.\S2A=0.750014\RMSD=9. 690e-09\RMSF=6.435e-06\Dipole=1.4330385,0.2471559,-0.0710183\Quadrupol e=-2.7140045,0.6161566,2.0978479,3.2247271,-2.4777732,1.0312987\PG=C01 [X(C6H13O4)]\\@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 4 days 1 hours 13 minutes 40.6 seconds. File lengths (MBytes): RWF= 610 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 22:36:26 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-mhp-avtz-17ooh-p028.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.020004065,0.2813673816,2.144186708 C,0,-1.1218836768,-0.5566991695,1.4542254108 H,0,-0.3018819523,-1.2536456606,1.6209017159 H,0,-2.058237571,-1.0704961295,1.6620481231 C,0,-1.1100738634,-0.0855641693,0.0121974308 C,0,0.0357399168,0.8792892821,-0.3052581668 H,0,-0.217843883,1.8462320441,0.1335931666 H,0,0.0940821377,1.0285846985,-1.3855280671 C,0,1.41374531,0.5115433313,0.2260812111 H,0,1.3691058063,0.3568659334,1.3069159989 C,0,2.4395816739,1.5848839166,-0.0926557898 H,0,2.1679040791,2.5223185164,0.3922914151 H,0,2.4936172467,1.7551551151,-1.1687313334 H,0,3.4238255239,1.2952036636,0.2714189726 C,0,-1.2291483122,-1.2362393818,-0.968857458 H,0,-0.3531445299,-1.8744034444,-0.8842237885 H,0,-1.2897879319,-0.8626761828,-1.9908391472 H,0,-2.1224244371,-1.8194095996,-0.7542016445 O,0,-2.2881999491,0.8051302106,-0.1829161592 O,0,-3.4238197479,0.2061182076,-0.0082500848 O,0,1.7516228423,-0.7360964699,-0.3763322028 O,0,2.882759178,-1.2676697744,0.3052063551 H,0,3.5695112051,-1.185687319,-0.3637326659 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.089 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0881 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5171 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5312 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5168 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4898 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0917 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0921 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.522 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0928 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5185 calculate D2E/DX2 analytically ! ! R13 R(9,21) 1.4261 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0898 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0908 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0887 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0871 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0898 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0882 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.2957 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.4236 calculate D2E/DX2 analytically ! ! R22 R(22,23) 0.9622 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.9481 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.8143 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 111.2273 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.4542 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.7776 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.5659 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 113.4893 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 112.2462 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 107.6984 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 113.7454 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 100.8292 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 107.8646 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.5144 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 109.3413 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.9288 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.7953 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 106.4975 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.2682 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.0301 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 111.5658 calculate D2E/DX2 analytically ! ! A21 A(6,9,21) 106.1666 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 109.5877 calculate D2E/DX2 analytically ! ! A23 A(10,9,21) 107.6777 calculate D2E/DX2 analytically ! ! A24 A(11,9,21) 111.6948 calculate D2E/DX2 analytically ! ! A25 A(9,11,12) 110.2537 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 110.5398 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 110.6385 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 108.4841 calculate D2E/DX2 analytically ! ! A29 A(12,11,14) 107.7845 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 109.0659 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 109.3731 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.5404 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 110.085 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.6065 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 109.3619 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.8452 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 113.5182 calculate D2E/DX2 analytically ! ! A38 A(9,21,22) 108.2226 calculate D2E/DX2 analytically ! ! A39 A(21,22,23) 101.681 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 48.4192 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) 179.1213 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -62.2956 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -72.2348 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 58.4674 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 177.0504 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 168.7657 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -60.5322 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 58.0509 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -74.8355 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) 169.5768 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 44.7877 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 155.2119 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 39.6241 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -85.165 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 40.038 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -75.5498 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) 159.6611 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -64.521 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) 175.9457 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 55.6619 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 66.0507 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -53.4827 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -173.7665 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) 176.994 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 57.4607 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -62.8231 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) -62.7603 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) 178.0957 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) 58.5974 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -55.0426 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -176.8985 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,21) 61.202 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) 65.1215 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) -56.7343 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,21) -178.6338 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -179.8686 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) 58.2755 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,21) -63.624 calculate D2E/DX2 analytically ! ! D40 D(6,9,11,12) 62.3104 calculate D2E/DX2 analytically ! ! D41 D(6,9,11,13) -57.6322 calculate D2E/DX2 analytically ! ! D42 D(6,9,11,14) -178.5544 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,12) -59.8006 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -179.7432 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) 59.3346 calculate D2E/DX2 analytically ! ! D46 D(21,9,11,12) -179.0397 calculate D2E/DX2 analytically ! ! D47 D(21,9,11,13) 61.0177 calculate D2E/DX2 analytically ! ! D48 D(21,9,11,14) -59.9045 calculate D2E/DX2 analytically ! ! D49 D(6,9,21,22) -167.2245 calculate D2E/DX2 analytically ! ! D50 D(10,9,21,22) -49.4053 calculate D2E/DX2 analytically ! ! D51 D(11,9,21,22) 70.9583 calculate D2E/DX2 analytically ! ! D52 D(9,21,22,23) -110.4458 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 -1.020004 0.281367 2.144187 2 6 0 -1.121884 -0.556699 1.454225 3 1 0 -0.301882 -1.253646 1.620902 4 1 0 -2.058238 -1.070496 1.662048 5 6 0 -1.110074 -0.085564 0.012197 6 6 0 0.035740 0.879289 -0.305258 7 1 0 -0.217844 1.846232 0.133593 8 1 0 0.094082 1.028585 -1.385528 9 6 0 1.413745 0.511543 0.226081 10 1 0 1.369106 0.356866 1.306916 11 6 0 2.439582 1.584884 -0.092656 12 1 0 2.167904 2.522319 0.392291 13 1 0 2.493617 1.755155 -1.168731 14 1 0 3.423826 1.295204 0.271419 15 6 0 -1.229148 -1.236239 -0.968857 16 1 0 -0.353145 -1.874403 -0.884224 17 1 0 -1.289788 -0.862676 -1.990839 18 1 0 -2.122424 -1.819410 -0.754202 19 8 0 -2.288200 0.805130 -0.182916 20 8 0 -3.423820 0.206118 -0.008250 21 8 0 1.751623 -0.736096 -0.376332 22 8 0 2.882759 -1.267670 0.305206 23 1 0 3.569511 -1.185687 -0.363733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090313 0.000000 3 H 1.773638 1.088999 0.000000 4 H 1.771418 1.088088 1.766358 0.000000 5 C 2.165209 1.517087 2.146047 2.142688 0.000000 6 C 2.733475 2.549105 2.893699 3.472276 1.531212 7 H 2.671095 2.887115 3.439243 3.772337 2.131349 8 H 3.776031 3.472160 3.795258 4.280928 2.155216 9 C 3.107289 3.013120 2.829274 4.076704 2.602296 10 H 2.532700 2.657316 2.341908 3.729633 2.831673 11 C 4.321036 4.434327 4.302226 5.510028 3.924468 12 H 4.272442 4.629337 4.676241 5.690419 4.206027 13 H 5.049060 5.029555 4.964852 6.059455 4.215380 14 H 4.927752 5.048965 4.711543 6.130530 4.746573 15 C 3.469570 2.518851 2.750814 2.763426 1.516806 16 H 3.776681 2.792069 2.581399 3.168140 2.139266 17 H 4.298844 3.462699 3.764769 3.738621 2.156005 18 H 3.745564 2.733618 3.045584 2.530465 2.149056 19 O 2.701491 2.427984 3.381978 2.640975 1.489761 20 O 3.227534 2.831896 3.812026 2.506882 2.332149 21 O 3.882031 3.411768 2.910959 4.333804 2.960313 22 O 4.583986 4.226451 3.445750 5.127704 4.174439 23 H 5.431902 5.070482 4.350986 5.982358 4.821837 6 7 8 9 10 6 C 0.000000 7 H 1.091730 0.000000 8 H 1.092097 1.753161 0.000000 9 C 1.521991 2.109984 2.146189 0.000000 10 H 2.156362 2.472510 3.053874 1.092759 0.000000 11 C 2.514263 2.679814 2.735389 1.518550 2.147731 12 H 2.780691 2.493153 3.113297 2.153973 2.482700 13 H 2.748434 3.009380 2.516481 2.158285 3.057543 14 H 3.461888 3.685700 3.728773 2.157916 2.484875 15 C 2.552600 3.426334 2.655933 3.386371 3.803690 16 H 2.840644 3.859713 2.979708 3.169766 3.570126 17 H 2.762725 3.605615 2.420406 3.756635 4.408196 18 H 3.484566 4.225226 3.663679 4.347274 4.601648 19 O 2.328339 2.338898 2.677961 3.736023 3.974472 20 O 3.536937 3.603939 3.866391 4.852858 4.972376 21 O 2.357706 3.287437 2.622979 1.426067 2.043088 22 O 3.617681 4.397678 3.988494 2.308649 2.435916 23 H 4.093298 4.876877 4.245665 2.806385 3.164225 11 12 13 14 15 11 C 0.000000 12 H 1.089847 0.000000 13 H 1.090803 1.769582 0.000000 14 H 1.088669 1.760045 1.775071 0.000000 15 C 4.710207 5.245898 4.779893 5.440281 0.000000 16 H 4.515813 5.226504 4.621547 5.064328 1.087106 17 H 4.847870 5.393805 4.673656 5.656183 1.089804 18 H 5.730511 6.210633 5.852964 6.443105 1.088167 19 O 4.792503 4.810038 4.973948 5.750985 2.430326 20 O 6.023919 6.065690 6.225937 6.939349 2.796381 21 O 2.437357 3.373624 2.717496 2.709617 3.079972 22 O 2.914063 3.857799 3.385468 2.619583 4.304882 23 H 3.004378 4.035515 3.233284 2.565046 4.836927 16 17 18 19 20 16 H 0.000000 17 H 1.767906 0.000000 18 H 1.774903 1.771410 0.000000 19 O 3.378783 2.654617 2.691107 0.000000 20 O 3.811161 3.102752 2.520483 1.295745 0.000000 21 O 2.446169 3.445698 4.040371 4.328159 5.273373 22 O 3.500563 4.779748 5.145739 5.592279 6.484076 23 H 4.016524 5.134647 5.740401 6.189413 7.139339 21 22 23 21 O 0.000000 22 O 1.423564 0.000000 23 H 1.872701 0.962200 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 -1.012109 0.230783 2.142421 2 6 0 -1.113614 -0.590379 1.432371 3 1 0 -0.291616 -1.289244 1.580106 4 1 0 -2.048294 -1.111337 1.629630 5 6 0 -1.106188 -0.084051 0.002291 6 6 0 0.036653 0.891010 -0.293987 7 1 0 -0.218177 1.846311 0.168976 8 1 0 0.092184 1.066849 -1.370404 9 6 0 1.416718 0.513645 0.225122 10 1 0 1.374903 0.332444 1.301941 11 6 0 2.439326 1.596906 -0.069513 12 1 0 2.166577 2.521537 0.438849 13 1 0 2.490511 1.793602 -1.141214 14 1 0 3.425069 1.300742 0.285169 15 6 0 -1.224825 -1.210641 -1.006383 16 1 0 -0.347149 -1.848599 -0.939351 17 1 0 -1.288663 -0.812312 -2.018772 18 1 0 -2.116251 -1.801016 -0.804087 19 8 0 -2.286823 0.808347 -0.168331 20 8 0 -3.420646 0.202537 -0.005863 21 8 0 1.756120 -0.718063 -0.408415 22 8 0 2.890040 -1.263471 0.257385 23 1 0 3.575072 -1.163500 -0.410871 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5187175 0.7117728 0.6448763 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 875 symmetry adapted cartesian basis functions of A symmetry. There are 759 symmetry adapted basis functions of A symmetry. 759 basis functions, 1071 primitive gaussians, 875 cartesian basis functions 41 alpha electrons 40 beta electrons nuclear repulsion energy 598.4957694513 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 598.4799751914 Hartrees. One-electron integrals computed using PRISM. NBasis= 759 RedAO= T EigKep= 1.61D-06 NBF= 759 NBsUse= 759 1.00D-06 EigRej= -1.00D+00 NBFU= 759 Initial guess from the checkpoint file: "24-mhp-avtz-17ooh-p028.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -537.185712147 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 759 NBasis= 759 NAE= 41 NBE= 40 NFC= 0 NFV= 0 NROrb= 759 NOA= 41 NOB= 40 NVA= 718 NVB= 719 **** Warning!!: The largest alpha MO coefficient is 0.11215519D+03 **** Warning!!: The largest beta MO coefficient is 0.11099406D+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= 7.81D+01 1.54D+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= 9.11D+00 4.62D-01. 69 vectors produced by pass 2 Test12= 8.08D-14 1.39D-09 XBig12= 7.21D-01 1.31D-01. 69 vectors produced by pass 3 Test12= 8.08D-14 1.39D-09 XBig12= 2.09D-02 1.75D-02. 69 vectors produced by pass 4 Test12= 8.08D-14 1.39D-09 XBig12= 2.92D-04 9.05D-04. 69 vectors produced by pass 5 Test12= 8.08D-14 1.39D-09 XBig12= 2.48D-06 1.15D-04. 69 vectors produced by pass 6 Test12= 8.08D-14 1.39D-09 XBig12= 2.49D-08 1.09D-05. 46 vectors produced by pass 7 Test12= 8.08D-14 1.39D-09 XBig12= 2.53D-10 1.08D-06. 5 vectors produced by pass 8 Test12= 8.08D-14 1.39D-09 XBig12= 2.40D-12 8.29D-08. 3 vectors produced by pass 9 Test12= 8.08D-14 1.39D-09 XBig12= 2.89D-14 1.12D-08. 2 vectors produced by pass 10 Test12= 8.08D-14 1.39D-09 XBig12= 1.65D-15 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 539 with 72 vectors. Isotropic polarizability for W= 0.000000 94.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36386 -19.32272 -19.32047 -19.31454 -10.36283 Alpha occ. eigenvalues -- -10.35558 -10.30228 -10.28846 -10.28321 -10.27603 Alpha occ. eigenvalues -- -1.30056 -1.24737 -1.03400 -0.98937 -0.89041 Alpha occ. eigenvalues -- -0.86623 -0.80412 -0.80162 -0.70825 -0.66542 Alpha occ. eigenvalues -- -0.64988 -0.60374 -0.59724 -0.58949 -0.57302 Alpha occ. eigenvalues -- -0.55770 -0.53520 -0.52332 -0.51576 -0.48703 Alpha occ. eigenvalues -- -0.48456 -0.47710 -0.46782 -0.46280 -0.44713 Alpha occ. eigenvalues -- -0.43416 -0.42461 -0.40225 -0.36444 -0.35792 Alpha occ. eigenvalues -- -0.35652 Alpha virt. eigenvalues -- 0.02488 0.03556 0.03723 0.03950 0.05106 Alpha virt. eigenvalues -- 0.05384 0.05669 0.06143 0.06415 0.07529 Alpha virt. eigenvalues -- 0.07735 0.08077 0.08976 0.09722 0.10396 Alpha virt. eigenvalues -- 0.10579 0.10886 0.11637 0.11731 0.12554 Alpha virt. eigenvalues -- 0.12964 0.13173 0.13311 0.14009 0.14256 Alpha virt. eigenvalues -- 0.14385 0.14819 0.15192 0.15428 0.16156 Alpha virt. eigenvalues -- 0.17006 0.17296 0.17534 0.17889 0.18428 Alpha virt. eigenvalues -- 0.18795 0.19228 0.19597 0.20156 0.20736 Alpha virt. eigenvalues -- 0.21428 0.21829 0.22195 0.22652 0.23646 Alpha virt. eigenvalues -- 0.24001 0.24046 0.24347 0.24842 0.24992 Alpha virt. eigenvalues -- 0.25455 0.25854 0.26077 0.27001 0.27349 Alpha virt. eigenvalues -- 0.27886 0.28952 0.29043 0.29571 0.29750 Alpha virt. eigenvalues -- 0.30163 0.30473 0.31343 0.31354 0.32097 Alpha virt. eigenvalues -- 0.32390 0.33242 0.33671 0.34049 0.34544 Alpha virt. eigenvalues -- 0.34776 0.35729 0.35856 0.36803 0.37054 Alpha virt. eigenvalues -- 0.37276 0.37558 0.38061 0.38503 0.38927 Alpha virt. eigenvalues -- 0.39150 0.39790 0.40042 0.40655 0.41273 Alpha virt. eigenvalues -- 0.41383 0.41770 0.42009 0.42481 0.42661 Alpha virt. eigenvalues -- 0.43236 0.43609 0.43826 0.44140 0.44619 Alpha virt. eigenvalues -- 0.44936 0.45547 0.46198 0.46316 0.47063 Alpha virt. eigenvalues -- 0.47470 0.47785 0.48162 0.48838 0.49285 Alpha virt. eigenvalues -- 0.49582 0.49772 0.50500 0.51146 0.51818 Alpha virt. eigenvalues -- 0.52287 0.52548 0.53221 0.53530 0.54096 Alpha virt. eigenvalues -- 0.54550 0.55052 0.55463 0.56172 0.56815 Alpha virt. eigenvalues -- 0.57323 0.57548 0.58451 0.58894 0.59571 Alpha virt. eigenvalues -- 0.59838 0.60255 0.61237 0.61500 0.61840 Alpha virt. eigenvalues -- 0.62505 0.63512 0.64047 0.64435 0.65079 Alpha virt. eigenvalues -- 0.65948 0.66500 0.67105 0.67728 0.68088 Alpha virt. eigenvalues -- 0.68779 0.69453 0.69923 0.70668 0.70888 Alpha virt. eigenvalues -- 0.71948 0.72303 0.73301 0.74161 0.74606 Alpha virt. eigenvalues -- 0.75097 0.75445 0.76093 0.76592 0.77051 Alpha virt. eigenvalues -- 0.77414 0.77807 0.78859 0.79708 0.80679 Alpha virt. eigenvalues -- 0.81123 0.81999 0.82013 0.82491 0.83293 Alpha virt. eigenvalues -- 0.83948 0.84198 0.85297 0.85663 0.86308 Alpha virt. eigenvalues -- 0.86849 0.87336 0.87619 0.88683 0.89276 Alpha virt. eigenvalues -- 0.89527 0.89982 0.90923 0.91131 0.91718 Alpha virt. eigenvalues -- 0.92137 0.92830 0.93263 0.93689 0.94277 Alpha virt. eigenvalues -- 0.94439 0.94841 0.95665 0.96725 0.96854 Alpha virt. eigenvalues -- 0.97229 0.97955 0.98528 0.99069 0.99609 Alpha virt. eigenvalues -- 0.99836 1.00553 1.00902 1.00993 1.02027 Alpha virt. eigenvalues -- 1.02203 1.03029 1.03701 1.04567 1.04938 Alpha virt. eigenvalues -- 1.05462 1.05880 1.06500 1.07239 1.08169 Alpha virt. eigenvalues -- 1.09148 1.09336 1.09802 1.10513 1.11030 Alpha virt. eigenvalues -- 1.11516 1.12026 1.13291 1.13721 1.14157 Alpha virt. eigenvalues -- 1.15107 1.15626 1.16338 1.17390 1.17646 Alpha virt. eigenvalues -- 1.18420 1.18743 1.19334 1.20056 1.20509 Alpha virt. eigenvalues -- 1.20995 1.21988 1.22548 1.23373 1.23688 Alpha virt. eigenvalues -- 1.25075 1.25886 1.26323 1.27081 1.27981 Alpha virt. eigenvalues -- 1.28548 1.29120 1.30761 1.31197 1.32264 Alpha virt. eigenvalues -- 1.33320 1.34236 1.34686 1.35025 1.35116 Alpha virt. eigenvalues -- 1.36089 1.37354 1.37692 1.38361 1.38682 Alpha virt. eigenvalues -- 1.39440 1.40244 1.41443 1.41734 1.42319 Alpha virt. eigenvalues -- 1.42983 1.43538 1.43950 1.45087 1.45379 Alpha virt. eigenvalues -- 1.45709 1.46228 1.47297 1.48025 1.48683 Alpha virt. eigenvalues -- 1.49010 1.50558 1.50964 1.52013 1.53418 Alpha virt. eigenvalues -- 1.53586 1.54453 1.54914 1.55251 1.56317 Alpha virt. eigenvalues -- 1.56825 1.57601 1.58122 1.58978 1.59288 Alpha virt. eigenvalues -- 1.60156 1.60205 1.60480 1.61024 1.62267 Alpha virt. eigenvalues -- 1.62677 1.63725 1.64105 1.64343 1.64923 Alpha virt. eigenvalues -- 1.65638 1.65851 1.66572 1.67581 1.68058 Alpha virt. eigenvalues -- 1.68438 1.69094 1.70632 1.71508 1.71991 Alpha virt. eigenvalues -- 1.72867 1.73991 1.74773 1.75289 1.75609 Alpha virt. eigenvalues -- 1.76101 1.77003 1.77859 1.78267 1.79552 Alpha virt. eigenvalues -- 1.79828 1.79994 1.80817 1.81604 1.82227 Alpha virt. eigenvalues -- 1.83212 1.84092 1.84210 1.85293 1.85922 Alpha virt. eigenvalues -- 1.86303 1.87420 1.88330 1.88812 1.89780 Alpha virt. eigenvalues -- 1.90283 1.91793 1.92147 1.92765 1.93834 Alpha virt. eigenvalues -- 1.94166 1.96410 1.97324 1.98781 1.99906 Alpha virt. eigenvalues -- 2.00293 2.00632 2.01897 2.03100 2.04644 Alpha virt. eigenvalues -- 2.04853 2.05606 2.06322 2.06795 2.07663 Alpha virt. eigenvalues -- 2.07890 2.08934 2.09877 2.10669 2.10919 Alpha virt. eigenvalues -- 2.12236 2.12871 2.14394 2.15263 2.16072 Alpha virt. eigenvalues -- 2.17717 2.18208 2.18884 2.19292 2.20262 Alpha virt. eigenvalues -- 2.21179 2.21735 2.22301 2.22640 2.23785 Alpha virt. eigenvalues -- 2.24783 2.25252 2.26723 2.27302 2.28611 Alpha virt. eigenvalues -- 2.29961 2.30877 2.31962 2.32649 2.33915 Alpha virt. eigenvalues -- 2.35383 2.35968 2.36330 2.38056 2.38179 Alpha virt. eigenvalues -- 2.40349 2.40612 2.42193 2.43667 2.44943 Alpha virt. eigenvalues -- 2.46306 2.46429 2.49690 2.49933 2.51153 Alpha virt. eigenvalues -- 2.52475 2.53447 2.55085 2.56030 2.56990 Alpha virt. eigenvalues -- 2.58188 2.58790 2.61027 2.63192 2.63542 Alpha virt. eigenvalues -- 2.64871 2.67167 2.68549 2.69864 2.71268 Alpha virt. eigenvalues -- 2.71895 2.72903 2.74585 2.74836 2.76515 Alpha virt. eigenvalues -- 2.77557 2.80504 2.81172 2.83308 2.85111 Alpha virt. eigenvalues -- 2.89473 2.90531 2.92839 2.95301 2.95796 Alpha virt. eigenvalues -- 2.99190 3.00006 3.01937 3.03637 3.05209 Alpha virt. eigenvalues -- 3.07096 3.08918 3.09484 3.12672 3.14651 Alpha virt. eigenvalues -- 3.15815 3.19211 3.20871 3.24056 3.24693 Alpha virt. eigenvalues -- 3.26458 3.28506 3.29198 3.29792 3.31001 Alpha virt. eigenvalues -- 3.33174 3.34106 3.34990 3.35434 3.36955 Alpha virt. eigenvalues -- 3.39689 3.40704 3.41699 3.43476 3.43894 Alpha virt. eigenvalues -- 3.45531 3.46089 3.48000 3.49138 3.49653 Alpha virt. eigenvalues -- 3.49894 3.52223 3.54014 3.54156 3.55871 Alpha virt. eigenvalues -- 3.57031 3.58027 3.58172 3.58987 3.60193 Alpha virt. eigenvalues -- 3.60716 3.61288 3.62901 3.64075 3.65005 Alpha virt. eigenvalues -- 3.65528 3.67658 3.69143 3.69933 3.70791 Alpha virt. eigenvalues -- 3.72019 3.73391 3.75143 3.76093 3.76343 Alpha virt. eigenvalues -- 3.76592 3.77618 3.78982 3.79450 3.80009 Alpha virt. eigenvalues -- 3.80787 3.82410 3.83336 3.84400 3.85660 Alpha virt. eigenvalues -- 3.86556 3.88872 3.90324 3.91354 3.92176 Alpha virt. eigenvalues -- 3.93484 3.94654 3.96096 3.97556 3.97754 Alpha virt. eigenvalues -- 3.98560 3.99646 4.01372 4.01921 4.03901 Alpha virt. eigenvalues -- 4.04928 4.05727 4.06789 4.07604 4.08677 Alpha virt. eigenvalues -- 4.08997 4.09932 4.10691 4.11392 4.13653 Alpha virt. eigenvalues -- 4.14320 4.14697 4.15986 4.17275 4.20049 Alpha virt. eigenvalues -- 4.20958 4.21842 4.23066 4.23536 4.24609 Alpha virt. eigenvalues -- 4.25180 4.28513 4.29877 4.30353 4.33252 Alpha virt. eigenvalues -- 4.35079 4.35480 4.35719 4.36659 4.38967 Alpha virt. eigenvalues -- 4.40087 4.41853 4.43871 4.45259 4.46223 Alpha virt. eigenvalues -- 4.46958 4.50068 4.51444 4.52648 4.53564 Alpha virt. eigenvalues -- 4.54311 4.56428 4.56473 4.57190 4.57776 Alpha virt. eigenvalues -- 4.58482 4.61159 4.61983 4.64149 4.64659 Alpha virt. eigenvalues -- 4.66152 4.67093 4.68627 4.69192 4.70133 Alpha virt. eigenvalues -- 4.70153 4.71684 4.73770 4.75119 4.76526 Alpha virt. eigenvalues -- 4.78368 4.79136 4.80680 4.82399 4.83794 Alpha virt. eigenvalues -- 4.85668 4.86735 4.89218 4.91025 4.91639 Alpha virt. eigenvalues -- 4.93150 4.94311 4.94946 4.97349 4.99490 Alpha virt. eigenvalues -- 5.01545 5.03432 5.03583 5.05405 5.05893 Alpha virt. eigenvalues -- 5.07994 5.09063 5.10146 5.12043 5.12742 Alpha virt. eigenvalues -- 5.13429 5.14366 5.17063 5.18392 5.18896 Alpha virt. eigenvalues -- 5.20608 5.20784 5.22310 5.24067 5.24699 Alpha virt. eigenvalues -- 5.26861 5.27837 5.28778 5.29238 5.31103 Alpha virt. eigenvalues -- 5.32183 5.33696 5.35454 5.36251 5.39290 Alpha virt. eigenvalues -- 5.41548 5.42169 5.46694 5.46908 5.49413 Alpha virt. eigenvalues -- 5.50766 5.53337 5.53998 5.55544 5.56639 Alpha virt. eigenvalues -- 5.60998 5.61318 5.62804 5.66068 5.67448 Alpha virt. eigenvalues -- 5.70688 5.75389 5.79096 5.81835 5.84691 Alpha virt. eigenvalues -- 5.85121 5.88617 5.90465 5.92166 5.93284 Alpha virt. eigenvalues -- 5.95004 5.97394 5.98585 6.00446 6.02371 Alpha virt. eigenvalues -- 6.04381 6.05295 6.06666 6.10442 6.12857 Alpha virt. eigenvalues -- 6.15739 6.21080 6.25968 6.28723 6.30175 Alpha virt. eigenvalues -- 6.31770 6.34057 6.35474 6.38964 6.45343 Alpha virt. eigenvalues -- 6.48195 6.48720 6.51094 6.53475 6.58657 Alpha virt. eigenvalues -- 6.59985 6.63232 6.64547 6.64805 6.66417 Alpha virt. eigenvalues -- 6.67209 6.69334 6.71373 6.74552 6.75573 Alpha virt. eigenvalues -- 6.78115 6.80855 6.82104 6.82243 6.86093 Alpha virt. eigenvalues -- 6.90491 6.93183 6.93824 6.95627 6.98858 Alpha virt. eigenvalues -- 7.03346 7.06054 7.08102 7.10218 7.16096 Alpha virt. eigenvalues -- 7.18826 7.21603 7.22833 7.29039 7.34677 Alpha virt. eigenvalues -- 7.36569 7.38122 7.42960 7.47599 7.53121 Alpha virt. eigenvalues -- 7.60518 7.77068 7.86330 7.88570 8.02351 Alpha virt. eigenvalues -- 8.22968 8.38691 8.42773 13.81314 15.37094 Alpha virt. eigenvalues -- 15.60643 15.90001 17.60252 17.85503 17.97284 Alpha virt. eigenvalues -- 18.09982 18.79420 19.90454 Beta occ. eigenvalues -- -19.35479 -19.32272 -19.32047 -19.29781 -10.36317 Beta occ. eigenvalues -- -10.35560 -10.30229 -10.28846 -10.28301 -10.27586 Beta occ. eigenvalues -- -1.27178 -1.24737 -1.03370 -0.96880 -0.88056 Beta occ. eigenvalues -- -0.85533 -0.80299 -0.80063 -0.70502 -0.65818 Beta occ. eigenvalues -- -0.64968 -0.59998 -0.58268 -0.57610 -0.55654 Beta occ. eigenvalues -- -0.54707 -0.52806 -0.51588 -0.50475 -0.48495 Beta occ. eigenvalues -- -0.47698 -0.47520 -0.46256 -0.45904 -0.44463 Beta occ. eigenvalues -- -0.42385 -0.42134 -0.40222 -0.36430 -0.33920 Beta virt. eigenvalues -- -0.02325 0.02488 0.03561 0.03734 0.03977 Beta virt. eigenvalues -- 0.05145 0.05405 0.05670 0.06170 0.06405 Beta virt. eigenvalues -- 0.07605 0.07748 0.08097 0.08996 0.09746 Beta virt. eigenvalues -- 0.10422 0.10603 0.10898 0.11654 0.11745 Beta virt. eigenvalues -- 0.12643 0.12977 0.13197 0.13326 0.14167 Beta virt. eigenvalues -- 0.14290 0.14422 0.14833 0.15267 0.15472 Beta virt. eigenvalues -- 0.16188 0.17090 0.17337 0.17573 0.17966 Beta virt. eigenvalues -- 0.18479 0.18933 0.19341 0.19637 0.20208 Beta virt. eigenvalues -- 0.20835 0.21439 0.21851 0.22306 0.22677 Beta virt. eigenvalues -- 0.23663 0.24080 0.24251 0.24641 0.24921 Beta virt. eigenvalues -- 0.25225 0.25691 0.25888 0.26270 0.27052 Beta virt. eigenvalues -- 0.27512 0.28005 0.29037 0.29207 0.29658 Beta virt. eigenvalues -- 0.29798 0.30200 0.30527 0.31427 0.31502 Beta virt. eigenvalues -- 0.32133 0.32556 0.33326 0.33684 0.34114 Beta virt. eigenvalues -- 0.34624 0.34777 0.35837 0.35904 0.36844 Beta virt. eigenvalues -- 0.37064 0.37298 0.37581 0.38085 0.38514 Beta virt. eigenvalues -- 0.38942 0.39159 0.39806 0.40060 0.40672 Beta virt. eigenvalues -- 0.41305 0.41423 0.41793 0.42009 0.42550 Beta virt. eigenvalues -- 0.42692 0.43236 0.43642 0.43822 0.44191 Beta virt. eigenvalues -- 0.44676 0.44940 0.45563 0.46216 0.46361 Beta virt. eigenvalues -- 0.47102 0.47501 0.47805 0.48195 0.48882 Beta virt. eigenvalues -- 0.49301 0.49609 0.49812 0.50518 0.51159 Beta virt. eigenvalues -- 0.51836 0.52304 0.52582 0.53244 0.53544 Beta virt. eigenvalues -- 0.54142 0.54559 0.55072 0.55481 0.56176 Beta virt. eigenvalues -- 0.56849 0.57339 0.57564 0.58470 0.58982 Beta virt. eigenvalues -- 0.59573 0.59856 0.60310 0.61246 0.61536 Beta virt. eigenvalues -- 0.61868 0.62517 0.63531 0.64080 0.64465 Beta virt. eigenvalues -- 0.65151 0.65962 0.66536 0.67155 0.67768 Beta virt. eigenvalues -- 0.68101 0.68901 0.69562 0.70148 0.70772 Beta virt. eigenvalues -- 0.71086 0.71979 0.72388 0.73313 0.74187 Beta virt. eigenvalues -- 0.74627 0.75152 0.75482 0.76168 0.76631 Beta virt. eigenvalues -- 0.77130 0.77458 0.77830 0.79105 0.79797 Beta virt. eigenvalues -- 0.80783 0.81295 0.82001 0.82089 0.82631 Beta virt. eigenvalues -- 0.83365 0.84021 0.84368 0.85365 0.85696 Beta virt. eigenvalues -- 0.86375 0.86951 0.87432 0.87667 0.88707 Beta virt. eigenvalues -- 0.89329 0.89575 0.90028 0.90947 0.91222 Beta virt. eigenvalues -- 0.91815 0.92206 0.92856 0.93297 0.93751 Beta virt. eigenvalues -- 0.94378 0.94478 0.94879 0.95715 0.96747 Beta virt. eigenvalues -- 0.96915 0.97266 0.98038 0.98546 0.99093 Beta virt. eigenvalues -- 0.99649 0.99967 1.00619 1.00929 1.01081 Beta virt. eigenvalues -- 1.02091 1.02343 1.03093 1.03723 1.04621 Beta virt. eigenvalues -- 1.05000 1.05518 1.05955 1.06635 1.07332 Beta virt. eigenvalues -- 1.08189 1.09218 1.09409 1.09844 1.10579 Beta virt. eigenvalues -- 1.11075 1.11545 1.12025 1.13308 1.13768 Beta virt. eigenvalues -- 1.14205 1.15143 1.15693 1.16441 1.17431 Beta virt. eigenvalues -- 1.17667 1.18453 1.18773 1.19351 1.20073 Beta virt. eigenvalues -- 1.20539 1.21115 1.22040 1.22591 1.23428 Beta virt. eigenvalues -- 1.23733 1.25123 1.25935 1.26331 1.27118 Beta virt. eigenvalues -- 1.28059 1.28586 1.29147 1.30801 1.31258 Beta virt. eigenvalues -- 1.32277 1.33376 1.34258 1.34853 1.35043 Beta virt. eigenvalues -- 1.35150 1.36110 1.37386 1.37712 1.38427 Beta virt. eigenvalues -- 1.38699 1.39463 1.40291 1.41539 1.41816 Beta virt. eigenvalues -- 1.42377 1.43148 1.43731 1.44064 1.45199 Beta virt. eigenvalues -- 1.45415 1.45770 1.46258 1.47320 1.48094 Beta virt. eigenvalues -- 1.48786 1.49027 1.50618 1.50996 1.52105 Beta virt. eigenvalues -- 1.53444 1.53750 1.54503 1.54939 1.55404 Beta virt. eigenvalues -- 1.56458 1.56870 1.57646 1.58257 1.59046 Beta virt. eigenvalues -- 1.59345 1.60218 1.60353 1.60532 1.61128 Beta virt. eigenvalues -- 1.62370 1.62744 1.63794 1.64178 1.64408 Beta virt. eigenvalues -- 1.65060 1.65705 1.65944 1.66611 1.67639 Beta virt. eigenvalues -- 1.68107 1.68519 1.69119 1.70711 1.71621 Beta virt. eigenvalues -- 1.72130 1.72931 1.74049 1.74848 1.75470 Beta virt. eigenvalues -- 1.75636 1.76167 1.77046 1.77917 1.78371 Beta virt. eigenvalues -- 1.79728 1.79866 1.80043 1.80865 1.81737 Beta virt. eigenvalues -- 1.82321 1.83326 1.84188 1.84283 1.85378 Beta virt. eigenvalues -- 1.85997 1.86361 1.87459 1.88411 1.88877 Beta virt. eigenvalues -- 1.89809 1.90347 1.91867 1.92223 1.92893 Beta virt. eigenvalues -- 1.93990 1.94288 1.96512 1.97402 1.98842 Beta virt. eigenvalues -- 2.00060 2.00362 2.00783 2.02126 2.03296 Beta virt. eigenvalues -- 2.04825 2.04975 2.05716 2.06550 2.07100 Beta virt. eigenvalues -- 2.07861 2.07995 2.08988 2.10013 2.10780 Beta virt. eigenvalues -- 2.11346 2.12292 2.13164 2.14459 2.15576 Beta virt. eigenvalues -- 2.16450 2.17904 2.18514 2.18957 2.19930 Beta virt. eigenvalues -- 2.20609 2.21614 2.22077 2.22551 2.22972 Beta virt. eigenvalues -- 2.24165 2.25214 2.25433 2.27055 2.27819 Beta virt. eigenvalues -- 2.28831 2.30396 2.31191 2.32047 2.33028 Beta virt. eigenvalues -- 2.34003 2.35487 2.36271 2.36448 2.38210 Beta virt. eigenvalues -- 2.38271 2.40619 2.40878 2.42324 2.43886 Beta virt. eigenvalues -- 2.45142 2.46409 2.46541 2.49793 2.50197 Beta virt. eigenvalues -- 2.51375 2.52630 2.53594 2.55397 2.56224 Beta virt. eigenvalues -- 2.57085 2.58431 2.59023 2.61283 2.63323 Beta virt. eigenvalues -- 2.64011 2.65279 2.67382 2.68731 2.70052 Beta virt. eigenvalues -- 2.71528 2.72186 2.73322 2.74751 2.75028 Beta virt. eigenvalues -- 2.76662 2.77650 2.80616 2.81420 2.83514 Beta virt. eigenvalues -- 2.85201 2.89583 2.90631 2.93163 2.95566 Beta virt. eigenvalues -- 2.95944 2.99233 3.00363 3.02231 3.03730 Beta virt. eigenvalues -- 3.05356 3.07317 3.09191 3.09721 3.12828 Beta virt. eigenvalues -- 3.15041 3.15876 3.19284 3.20937 3.24707 Beta virt. eigenvalues -- 3.24818 3.26732 3.28581 3.29602 3.30065 Beta virt. eigenvalues -- 3.31108 3.33408 3.34256 3.35121 3.35626 Beta virt. eigenvalues -- 3.37124 3.39811 3.40860 3.41760 3.43669 Beta virt. eigenvalues -- 3.44048 3.45695 3.46137 3.48085 3.49407 Beta virt. eigenvalues -- 3.49704 3.49962 3.52348 3.54139 3.54281 Beta virt. eigenvalues -- 3.55992 3.57080 3.58058 3.58207 3.59028 Beta virt. eigenvalues -- 3.60271 3.60816 3.61380 3.62931 3.64125 Beta virt. eigenvalues -- 3.65051 3.65639 3.67718 3.69165 3.69947 Beta virt. eigenvalues -- 3.70823 3.72053 3.73416 3.75193 3.76182 Beta virt. eigenvalues -- 3.76377 3.76622 3.77678 3.79052 3.79557 Beta virt. eigenvalues -- 3.80053 3.80827 3.82469 3.83391 3.84446 Beta virt. eigenvalues -- 3.85704 3.86651 3.88932 3.90392 3.91409 Beta virt. eigenvalues -- 3.92212 3.93520 3.94697 3.96146 3.97605 Beta virt. eigenvalues -- 3.97848 3.98598 3.99733 4.01451 4.01990 Beta virt. eigenvalues -- 4.03960 4.04975 4.05846 4.06853 4.07660 Beta virt. eigenvalues -- 4.08748 4.09045 4.10024 4.10786 4.11431 Beta virt. eigenvalues -- 4.13708 4.14377 4.14761 4.16035 4.17307 Beta virt. eigenvalues -- 4.20315 4.21003 4.21900 4.23126 4.23579 Beta virt. eigenvalues -- 4.24666 4.25243 4.28577 4.29917 4.30417 Beta virt. eigenvalues -- 4.33355 4.35119 4.35736 4.35779 4.36879 Beta virt. eigenvalues -- 4.39055 4.40155 4.42463 4.43977 4.45593 Beta virt. eigenvalues -- 4.46402 4.47071 4.50145 4.51516 4.52744 Beta virt. eigenvalues -- 4.53598 4.54461 4.56471 4.56566 4.57752 Beta virt. eigenvalues -- 4.58004 4.58615 4.61391 4.62049 4.64258 Beta virt. eigenvalues -- 4.64779 4.66449 4.67408 4.68767 4.69335 Beta virt. eigenvalues -- 4.70162 4.71480 4.71740 4.74132 4.75244 Beta virt. eigenvalues -- 4.76697 4.78511 4.79687 4.81209 4.82717 Beta virt. eigenvalues -- 4.84115 4.85755 4.86919 4.89483 4.91494 Beta virt. eigenvalues -- 4.91714 4.93326 4.94354 4.94991 4.98026 Beta virt. eigenvalues -- 4.99656 5.01575 5.03498 5.03670 5.05514 Beta virt. eigenvalues -- 5.05930 5.08047 5.09219 5.10201 5.12102 Beta virt. eigenvalues -- 5.12815 5.13447 5.14395 5.17102 5.18539 Beta virt. eigenvalues -- 5.18946 5.20643 5.20811 5.22358 5.24157 Beta virt. eigenvalues -- 5.24759 5.26940 5.27908 5.28882 5.29291 Beta virt. eigenvalues -- 5.31121 5.32236 5.33797 5.35530 5.36291 Beta virt. eigenvalues -- 5.39320 5.41584 5.42195 5.46731 5.46932 Beta virt. eigenvalues -- 5.49463 5.50845 5.53389 5.54044 5.55606 Beta virt. eigenvalues -- 5.56694 5.61043 5.61364 5.62849 5.66109 Beta virt. eigenvalues -- 5.67592 5.70720 5.75730 5.79567 5.81969 Beta virt. eigenvalues -- 5.84741 5.85392 5.88694 5.90536 5.92597 Beta virt. eigenvalues -- 5.93379 5.95200 5.97520 5.98699 6.00678 Beta virt. eigenvalues -- 6.03358 6.04756 6.05840 6.07917 6.10788 Beta virt. eigenvalues -- 6.13158 6.16300 6.21108 6.28040 6.30759 Beta virt. eigenvalues -- 6.31945 6.32911 6.35168 6.36921 6.39873 Beta virt. eigenvalues -- 6.45624 6.48490 6.49322 6.52055 6.55761 Beta virt. eigenvalues -- 6.58962 6.60236 6.64333 6.65119 6.65835 Beta virt. eigenvalues -- 6.67434 6.68683 6.69985 6.71840 6.74916 Beta virt. eigenvalues -- 6.76048 6.78740 6.81633 6.82232 6.87471 Beta virt. eigenvalues -- 6.90159 6.91037 6.93784 6.94351 6.96096 Beta virt. eigenvalues -- 7.03459 7.03594 7.06070 7.09499 7.10926 Beta virt. eigenvalues -- 7.16129 7.19620 7.23281 7.26061 7.30079 Beta virt. eigenvalues -- 7.34778 7.37709 7.39813 7.44359 7.47761 Beta virt. eigenvalues -- 7.56138 7.60545 7.77072 7.86972 7.89063 Beta virt. eigenvalues -- 8.03602 8.22986 8.38695 8.43781 13.84109 Beta virt. eigenvalues -- 15.37129 15.61868 15.90126 17.60260 17.85515 Beta virt. eigenvalues -- 17.97315 18.09975 18.79428 19.90485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.422009 0.433796 -0.023473 -0.032251 -0.065162 -0.056896 2 C 0.433796 6.867716 0.246747 0.584036 -0.847517 0.008124 3 H -0.023473 0.246747 0.444409 -0.050019 0.076436 0.013217 4 H -0.032251 0.584036 -0.050019 0.549690 -0.218365 0.055580 5 C -0.065162 -0.847517 0.076436 -0.218365 7.949976 -0.686124 6 C -0.056896 0.008124 0.013217 0.055580 -0.686124 6.847010 7 H -0.022293 -0.069565 0.005229 -0.004635 -0.091800 0.495105 8 H 0.001747 0.079638 0.005577 0.012127 -0.173234 0.363872 9 C 0.009201 -0.012583 -0.015071 -0.008770 -0.047232 -0.249664 10 H 0.000515 0.020634 -0.025392 0.011621 0.021959 -0.077897 11 C -0.000373 -0.011496 0.005020 -0.001801 -0.040310 0.066354 12 H 0.000710 0.001425 0.000658 -0.000174 -0.002496 -0.021800 13 H 0.001452 0.002009 -0.000750 -0.000382 0.003846 -0.021215 14 H -0.000664 -0.001674 0.000525 -0.000005 0.002424 0.003123 15 C 0.025006 -0.112921 -0.011796 -0.094619 -0.610277 -0.219827 16 H -0.001522 -0.002809 0.002754 0.000751 0.064009 -0.007688 17 H 0.001748 -0.011232 0.000571 -0.007704 -0.130399 -0.046084 18 H 0.001301 -0.049444 -0.003675 -0.017434 -0.111536 -0.001691 19 O 0.021731 0.119462 -0.003786 0.021113 -0.536843 -0.023902 20 O 0.009773 0.087823 0.003798 -0.013789 -0.254050 -0.010617 21 O -0.000841 0.010739 0.000148 0.000479 -0.041708 0.030443 22 O -0.001311 -0.009567 0.008024 0.000912 0.003774 -0.018682 23 H 0.000135 0.000613 -0.000727 -0.000005 0.003398 0.000982 7 8 9 10 11 12 1 H -0.022293 0.001747 0.009201 0.000515 -0.000373 0.000710 2 C -0.069565 0.079638 -0.012583 0.020634 -0.011496 0.001425 3 H 0.005229 0.005577 -0.015071 -0.025392 0.005020 0.000658 4 H -0.004635 0.012127 -0.008770 0.011621 -0.001801 -0.000174 5 C -0.091800 -0.173234 -0.047232 0.021959 -0.040310 -0.002496 6 C 0.495105 0.363872 -0.249664 -0.077897 0.066354 -0.021800 7 H 0.511707 -0.103715 -0.032974 -0.026888 0.028466 -0.001672 8 H -0.103715 0.831258 -0.066128 0.057148 -0.081750 -0.016568 9 C -0.032974 -0.066128 5.762742 0.398000 -0.410793 -0.009416 10 H -0.026888 0.057148 0.398000 0.681617 -0.170412 -0.020053 11 C 0.028466 -0.081750 -0.410793 -0.170412 6.532095 0.462151 12 H -0.001672 -0.016568 -0.009416 -0.020053 0.462151 0.363031 13 H -0.007059 -0.022253 -0.018690 -0.015437 0.374092 0.004408 14 H 0.004910 -0.004452 -0.051074 -0.008397 0.443811 0.011330 15 C 0.031428 -0.154742 0.009563 -0.015898 0.005521 0.002504 16 H 0.002085 0.010947 -0.011109 0.001112 -0.001229 0.000086 17 H 0.003762 -0.042570 -0.001119 -0.002734 0.000041 0.000363 18 H 0.001437 -0.011820 0.005660 -0.000623 0.001244 0.000038 19 O 0.033944 -0.004875 0.003090 0.002809 -0.000937 0.000332 20 O -0.006760 0.001891 -0.001575 0.000187 -0.000829 -0.000133 21 O 0.000126 -0.026038 -0.058428 -0.020588 0.058562 -0.003882 22 O 0.000828 -0.008166 -0.000952 -0.036285 -0.029014 -0.001818 23 H 0.000468 0.000206 -0.033482 0.014743 0.005617 -0.002249 13 14 15 16 17 18 1 H 0.001452 -0.000664 0.025006 -0.001522 0.001748 0.001301 2 C 0.002009 -0.001674 -0.112921 -0.002809 -0.011232 -0.049444 3 H -0.000750 0.000525 -0.011796 0.002754 0.000571 -0.003675 4 H -0.000382 -0.000005 -0.094619 0.000751 -0.007704 -0.017434 5 C 0.003846 0.002424 -0.610277 0.064009 -0.130399 -0.111536 6 C -0.021215 0.003123 -0.219827 -0.007688 -0.046084 -0.001691 7 H -0.007059 0.004910 0.031428 0.002085 0.003762 0.001437 8 H -0.022253 -0.004452 -0.154742 0.010947 -0.042570 -0.011820 9 C -0.018690 -0.051074 0.009563 -0.011109 -0.001119 0.005660 10 H -0.015437 -0.008397 -0.015898 0.001112 -0.002734 -0.000623 11 C 0.374092 0.443811 0.005521 -0.001229 0.000041 0.001244 12 H 0.004408 0.011330 0.002504 0.000086 0.000363 0.000038 13 H 0.443846 -0.027395 0.001033 -0.000295 0.000005 0.000077 14 H -0.027395 0.368838 -0.000993 -0.000098 0.000169 0.000024 15 C 0.001033 -0.000993 7.059161 0.245502 0.541312 0.532051 16 H -0.000295 -0.000098 0.245502 0.342284 -0.023766 -0.014805 17 H 0.000005 0.000169 0.541312 -0.023766 0.408792 0.024219 18 H 0.000077 0.000024 0.532051 -0.014805 0.024219 0.374233 19 O 0.000296 -0.000315 0.117719 -0.000191 0.025837 0.006055 20 O -0.000159 -0.000021 0.055264 -0.000287 0.010398 0.011887 21 O 0.025958 -0.009119 0.014698 0.004575 0.002499 -0.001197 22 O 0.002397 -0.013411 0.002621 0.003476 0.000694 0.000171 23 H 0.002595 0.003243 0.000809 0.000256 -0.000142 0.000058 19 20 21 22 23 1 H 0.021731 0.009773 -0.000841 -0.001311 0.000135 2 C 0.119462 0.087823 0.010739 -0.009567 0.000613 3 H -0.003786 0.003798 0.000148 0.008024 -0.000727 4 H 0.021113 -0.013789 0.000479 0.000912 -0.000005 5 C -0.536843 -0.254050 -0.041708 0.003774 0.003398 6 C -0.023902 -0.010617 0.030443 -0.018682 0.000982 7 H 0.033944 -0.006760 0.000126 0.000828 0.000468 8 H -0.004875 0.001891 -0.026038 -0.008166 0.000206 9 C 0.003090 -0.001575 -0.058428 -0.000952 -0.033482 10 H 0.002809 0.000187 -0.020588 -0.036285 0.014743 11 C -0.000937 -0.000829 0.058562 -0.029014 0.005617 12 H 0.000332 -0.000133 -0.003882 -0.001818 -0.002249 13 H 0.000296 -0.000159 0.025958 0.002397 0.002595 14 H -0.000315 -0.000021 -0.009119 -0.013411 0.003243 15 C 0.117719 0.055264 0.014698 0.002621 0.000809 16 H -0.000191 -0.000287 0.004575 0.003476 0.000256 17 H 0.025837 0.010398 0.002499 0.000694 -0.000142 18 H 0.006055 0.011887 -0.001197 0.000171 0.000058 19 O 8.831269 -0.301408 0.006830 0.000399 -0.000008 20 O -0.301408 8.851246 -0.000092 -0.000113 0.000007 21 O 0.006830 -0.000092 8.678778 -0.270984 0.058322 22 O 0.000399 -0.000113 -0.270984 8.569559 0.158170 23 H -0.000008 0.000007 0.058322 0.158170 0.615159 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.003451 -0.006246 -0.003302 0.001223 -0.001401 0.002913 2 C -0.006246 -0.073702 0.025464 -0.024483 0.082656 -0.005210 3 H -0.003302 0.025464 -0.006073 0.008436 -0.012551 0.001544 4 H 0.001223 -0.024483 0.008436 -0.016083 0.019144 -0.002564 5 C -0.001401 0.082656 -0.012551 0.019144 -0.104904 -0.033516 6 C 0.002913 -0.005210 0.001544 -0.002564 -0.033516 0.074339 7 H -0.000022 0.005262 -0.001194 0.000839 -0.001969 -0.007005 8 H -0.001521 -0.009846 0.002925 -0.001439 -0.033183 0.004211 9 C 0.002342 0.001288 -0.002708 0.000365 -0.016346 -0.010850 10 H 0.001248 -0.004469 0.000242 -0.000671 -0.006055 -0.009063 11 C 0.000385 0.000302 -0.001006 0.000259 0.001940 0.003651 12 H 0.000106 -0.000030 -0.000243 0.000069 -0.000653 -0.003033 13 H -0.000021 -0.000288 -0.000020 -0.000003 0.000393 0.000079 14 H 0.000052 0.000142 -0.000071 0.000019 -0.000010 0.000261 15 C 0.001685 0.038614 -0.010946 0.012274 0.061095 -0.021131 16 H -0.000117 -0.007655 0.000135 -0.001299 -0.003294 -0.002568 17 H 0.000079 0.004791 -0.000520 0.000871 0.004851 0.001092 18 H 0.000217 0.006071 -0.001138 0.002127 0.005124 -0.001976 19 O 0.004223 -0.032485 -0.001101 -0.004173 0.021261 0.042504 20 O -0.004094 -0.001315 0.002224 0.001008 0.003480 -0.011757 21 O -0.000334 -0.000067 0.000643 0.000051 0.000524 0.000749 22 O 0.000052 0.000486 -0.000057 0.000026 -0.000296 0.000563 23 H -0.000009 -0.000081 0.000040 -0.000013 0.000011 -0.000032 7 8 9 10 11 12 1 H -0.000022 -0.001521 0.002342 0.001248 0.000385 0.000106 2 C 0.005262 -0.009846 0.001288 -0.004469 0.000302 -0.000030 3 H -0.001194 0.002925 -0.002708 0.000242 -0.001006 -0.000243 4 H 0.000839 -0.001439 0.000365 -0.000671 0.000259 0.000069 5 C -0.001969 -0.033183 -0.016346 -0.006055 0.001940 -0.000653 6 C -0.007005 0.004211 -0.010850 -0.009063 0.003651 -0.003033 7 H 0.006690 -0.008246 0.002554 0.004978 0.000077 0.001729 8 H -0.008246 0.037643 0.008422 -0.007651 -0.005382 -0.003787 9 C 0.002554 0.008422 0.008530 0.002227 -0.000867 0.001914 10 H 0.004978 -0.007651 0.002227 0.010999 0.003035 0.002803 11 C 0.000077 -0.005382 -0.000867 0.003035 -0.000843 0.000253 12 H 0.001729 -0.003787 0.001914 0.002803 0.000253 0.001660 13 H -0.000843 0.000339 0.000806 0.000099 -0.000151 -0.000371 14 H 0.000099 -0.000182 -0.000078 -0.000095 -0.000242 -0.000054 15 C -0.004056 0.010528 -0.002462 0.003515 -0.000535 -0.000126 16 H 0.000401 -0.003650 0.000102 0.000648 0.000232 0.000046 17 H -0.000262 0.002920 -0.000723 0.000194 -0.000280 -0.000026 18 H -0.000330 0.001232 0.000098 0.000073 0.000014 -0.000021 19 O -0.000947 0.003936 0.003093 0.000933 0.000152 0.000193 20 O 0.000897 0.000432 -0.000315 -0.000097 -0.000108 -0.000022 21 O -0.000666 0.002370 -0.000046 -0.001602 -0.000276 -0.000211 22 O -0.000100 0.000413 -0.000186 -0.000257 -0.000238 -0.000070 23 H -0.000054 0.000274 0.000222 -0.000375 -0.000131 -0.000067 13 14 15 16 17 18 1 H -0.000021 0.000052 0.001685 -0.000117 0.000079 0.000217 2 C -0.000288 0.000142 0.038614 -0.007655 0.004791 0.006071 3 H -0.000020 -0.000071 -0.010946 0.000135 -0.000520 -0.001138 4 H -0.000003 0.000019 0.012274 -0.001299 0.000871 0.002127 5 C 0.000393 -0.000010 0.061095 -0.003294 0.004851 0.005124 6 C 0.000079 0.000261 -0.021131 -0.002568 0.001092 -0.001976 7 H -0.000843 0.000099 -0.004056 0.000401 -0.000262 -0.000330 8 H 0.000339 -0.000182 0.010528 -0.003650 0.002920 0.001232 9 C 0.000806 -0.000078 -0.002462 0.000102 -0.000723 0.000098 10 H 0.000099 -0.000095 0.003515 0.000648 0.000194 0.000073 11 C -0.000151 -0.000242 -0.000535 0.000232 -0.000280 0.000014 12 H -0.000371 -0.000054 -0.000126 0.000046 -0.000026 -0.000021 13 H 0.000363 -0.000207 -0.000083 -0.000006 -0.000001 0.000002 14 H -0.000207 0.000457 -0.000072 0.000016 -0.000014 -0.000005 15 C -0.000083 -0.000072 -0.054070 0.016665 -0.011657 -0.010241 16 H -0.000006 0.000016 0.016665 -0.006064 0.002203 0.004008 17 H -0.000001 -0.000014 -0.011657 0.002203 0.000042 -0.001774 18 H 0.000002 -0.000005 -0.010241 0.004008 -0.001774 -0.004533 19 O -0.000044 0.000021 -0.032726 -0.000252 -0.000568 -0.002807 20 O -0.000022 -0.000005 0.004674 0.001942 -0.002572 0.000535 21 O -0.000009 0.000002 -0.001389 -0.000504 0.000095 -0.000015 22 O 0.000009 -0.000008 -0.000428 -0.000002 -0.000066 -0.000026 23 H 0.000015 -0.000021 -0.000019 -0.000027 -0.000005 0.000005 19 20 21 22 23 1 H 0.004223 -0.004094 -0.000334 0.000052 -0.000009 2 C -0.032485 -0.001315 -0.000067 0.000486 -0.000081 3 H -0.001101 0.002224 0.000643 -0.000057 0.000040 4 H -0.004173 0.001008 0.000051 0.000026 -0.000013 5 C 0.021261 0.003480 0.000524 -0.000296 0.000011 6 C 0.042504 -0.011757 0.000749 0.000563 -0.000032 7 H -0.000947 0.000897 -0.000666 -0.000100 -0.000054 8 H 0.003936 0.000432 0.002370 0.000413 0.000274 9 C 0.003093 -0.000315 -0.000046 -0.000186 0.000222 10 H 0.000933 -0.000097 -0.001602 -0.000257 -0.000375 11 C 0.000152 -0.000108 -0.000276 -0.000238 -0.000131 12 H 0.000193 -0.000022 -0.000211 -0.000070 -0.000067 13 H -0.000044 -0.000022 -0.000009 0.000009 0.000015 14 H 0.000021 -0.000005 0.000002 -0.000008 -0.000021 15 C -0.032726 0.004674 -0.001389 -0.000428 -0.000019 16 H -0.000252 0.001942 -0.000504 -0.000002 -0.000027 17 H -0.000568 -0.002572 0.000095 -0.000066 -0.000005 18 H -0.002807 0.000535 -0.000015 -0.000026 0.000005 19 O 0.469068 -0.176598 -0.000096 0.000003 -0.000001 20 O -0.176598 0.889811 -0.000140 -0.000002 -0.000003 21 O -0.000096 -0.000140 0.000644 0.000095 -0.000001 22 O 0.000003 -0.000002 0.000095 -0.000110 0.000178 23 H -0.000001 -0.000003 -0.000001 0.000178 0.000083 Mulliken charges and spin densities: 1 2 1 H 0.275662 0.000908 2 C -1.333956 -0.000801 3 H 0.321577 0.000725 4 H 0.213645 -0.004017 5 C 1.731229 -0.013699 6 C -0.441723 0.023201 7 H 0.247863 -0.002168 8 H 0.351899 0.000761 9 C 0.840803 -0.002617 10 H 0.210258 0.000657 11 C -1.234032 0.000242 12 H 0.233222 0.000061 13 H 0.251620 0.000037 14 H 0.279220 0.000004 15 C -1.423121 -0.000891 16 H 0.385960 0.000960 17 H 0.245341 -0.001331 18 H 0.253767 -0.003359 19 O -0.318622 0.293588 20 O -0.442440 0.707954 21 O -0.459282 -0.000183 22 O -0.360724 -0.000021 23 H 0.171830 -0.000010 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.523071 -0.003185 5 C 1.731229 -0.013699 6 C 0.158039 0.021794 9 C 1.051062 -0.001960 11 C -0.469970 0.000343 15 C -0.538051 -0.004621 19 O -0.318622 0.293588 20 O -0.442440 0.707954 21 O -0.459282 -0.000183 22 O -0.188894 -0.000031 APT charges: 1 1 H -0.003302 2 C -0.052151 3 H 0.026326 4 H 0.023893 5 C 0.466011 6 C -0.005366 7 H 0.003306 8 H -0.009607 9 C 0.461882 10 H -0.036993 11 C -0.020878 12 H 0.008104 13 H -0.004807 14 H -0.003821 15 C -0.053295 16 H 0.048586 17 H -0.002529 18 H 0.014691 19 O -0.323577 20 O -0.145087 21 O -0.329159 22 O -0.308528 23 H 0.246300 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.005234 5 C 0.466011 6 C -0.011666 9 C 0.424889 11 C -0.021402 15 C 0.007454 19 O -0.323577 20 O -0.145087 21 O -0.329159 22 O -0.062228 Electronic spatial extent (au): = 1825.0746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6405 Y= 0.6411 Z= -0.1732 Tot= 3.7006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.2621 YY= -61.7933 ZZ= -59.6736 XY= 4.4101 XZ= -3.2140 YZ= 1.3192 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6858 YY= 0.7830 ZZ= 2.9027 XY= 4.4101 XZ= -3.2140 YZ= 1.3192 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 77.5391 YYY= -0.7530 ZZZ= -2.3536 XYY= -0.2613 XXY= -13.2716 XXZ= -10.9267 XZZ= -2.4511 YZZ= -0.0363 YYZ= -0.3570 XYZ= 3.7016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1533.5223 YYYY= -443.2709 ZZZZ= -256.4148 XXXY= -37.2242 XXXZ= -49.2213 YYYX= -20.2808 YYYZ= 6.0914 ZZZX= -0.4685 ZZZY= -1.1155 XXYY= -334.0364 XXZZ= -296.4258 YYZZ= -116.1806 XXYZ= 17.1828 YYXZ= -6.1456 ZZXY= -8.7927 N-N= 5.984799751914D+02 E-N=-2.454832008673D+03 KE= 5.340850164715D+02 Exact polarizability: 113.258 0.687 89.032 0.257 -0.385 82.639 Approx polarizability: 110.038 -1.177 97.184 0.732 -1.127 93.545 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00021 -0.95524 -0.34085 -0.31863 2 C(13) 0.00307 3.45588 1.23314 1.15276 3 H(1) -0.00035 -1.56345 -0.55788 -0.52151 4 H(1) -0.00020 -0.90808 -0.32402 -0.30290 5 C(13) -0.00938 -10.54574 -3.76298 -3.51768 6 C(13) -0.00116 -1.30646 -0.46618 -0.43579 7 H(1) -0.00021 -0.93555 -0.33383 -0.31207 8 H(1) -0.00001 -0.05145 -0.01836 -0.01716 9 C(13) -0.00075 -0.84358 -0.30101 -0.28139 10 H(1) 0.00007 0.29857 0.10654 0.09959 11 C(13) -0.00004 -0.04746 -0.01693 -0.01583 12 H(1) 0.00000 0.00505 0.00180 0.00168 13 H(1) 0.00000 -0.00239 -0.00085 -0.00080 14 H(1) -0.00002 -0.07302 -0.02606 -0.02436 15 C(13) 0.00223 2.50680 0.89449 0.83618 16 H(1) -0.00044 -1.95203 -0.69653 -0.65113 17 H(1) -0.00023 -1.04723 -0.37368 -0.34932 18 H(1) -0.00012 -0.55588 -0.19835 -0.18542 19 O(17) 0.03925 -23.79594 -8.49098 -7.93747 20 O(17) 0.04011 -24.31308 -8.67551 -8.10997 21 O(17) 0.00004 -0.02242 -0.00800 -0.00748 22 O(17) -0.00003 0.01871 0.00668 0.00624 23 H(1) 0.00000 0.00088 0.00031 0.00029 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000529 -0.004822 0.004294 2 Atom -0.004496 -0.002923 0.007419 3 Atom 0.002316 -0.000735 -0.001581 4 Atom -0.001312 0.000481 0.000830 5 Atom 0.010302 -0.003623 -0.006678 6 Atom 0.009703 -0.005185 -0.004518 7 Atom 0.008064 -0.002728 -0.005337 8 Atom 0.006120 -0.003833 -0.002287 9 Atom 0.002374 -0.001160 -0.001214 10 Atom 0.002756 -0.001533 -0.001224 11 Atom 0.001637 -0.000822 -0.000816 12 Atom 0.001364 -0.000533 -0.000830 13 Atom 0.001393 -0.000673 -0.000720 14 Atom 0.001058 -0.000528 -0.000530 15 Atom -0.004108 0.012291 -0.008183 16 Atom 0.002218 0.000917 -0.003136 17 Atom -0.000511 -0.001787 0.002298 18 Atom -0.002183 0.009067 -0.006884 19 Atom -0.818540 -0.712212 1.530752 20 Atom -1.511828 -1.276273 2.788102 21 Atom 0.002179 -0.001001 -0.001179 22 Atom 0.001136 -0.000611 -0.000524 23 Atom 0.000863 -0.000394 -0.000469 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000912 0.007161 -0.000844 2 Atom -0.002301 0.002438 -0.016725 3 Atom -0.003832 0.002578 -0.002326 4 Atom -0.005875 0.007128 -0.009717 5 Atom -0.007970 0.001470 -0.000556 6 Atom 0.000971 -0.000597 0.000846 7 Atom 0.006913 0.001118 0.000681 8 Atom 0.001738 -0.004343 -0.000745 9 Atom 0.000332 -0.000181 0.000062 10 Atom -0.000150 0.001291 -0.000045 11 Atom 0.000403 0.000020 0.000006 12 Atom 0.000903 0.000227 0.000084 13 Atom 0.000525 -0.000419 -0.000084 14 Atom 0.000210 0.000086 0.000016 15 Atom -0.003622 -0.001829 0.012994 16 Atom -0.004378 -0.001097 0.001406 17 Atom -0.004200 -0.006028 0.005217 18 Atom -0.007887 -0.003229 0.005155 19 Atom -0.032505 0.071834 0.522962 20 Atom 0.006518 0.119618 0.946498 21 Atom -0.001033 -0.000208 0.000149 22 Atom -0.000386 0.000116 0.000031 23 Atom -0.000330 -0.000062 0.000017 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0052 -2.757 -0.984 -0.920 0.6368 0.6435 -0.4246 1 H(1) Bbb -0.0047 -2.534 -0.904 -0.845 -0.4722 0.7609 0.4450 Bcc 0.0099 5.292 1.888 1.765 0.6095 -0.0829 0.7885 Baa -0.0153 -2.050 -0.731 -0.684 0.0386 0.8064 0.5902 2 C(13) Bbb -0.0049 -0.661 -0.236 -0.221 0.9903 0.0480 -0.1305 Bcc 0.0202 2.711 0.967 0.904 0.1336 -0.5895 0.7967 Baa -0.0037 -1.953 -0.697 -0.651 0.2696 0.7905 0.5499 3 H(1) Bbb -0.0027 -1.462 -0.522 -0.488 -0.6057 -0.3048 0.7350 Bcc 0.0064 3.415 1.219 1.139 0.7486 -0.5313 0.3966 Baa -0.0092 -4.931 -1.759 -1.645 -0.2160 0.6218 0.7528 4 H(1) Bbb -0.0062 -3.306 -1.180 -1.103 0.8491 0.5002 -0.1696 Bcc 0.0154 8.237 2.939 2.748 0.4820 -0.6026 0.6360 Baa -0.0073 -0.975 -0.348 -0.325 0.4184 0.8835 -0.2105 5 C(13) Bbb -0.0068 -0.909 -0.324 -0.303 0.0201 0.2227 0.9747 Bcc 0.0140 1.884 0.672 0.628 0.9080 -0.4121 0.0755 Baa -0.0058 -0.784 -0.280 -0.262 -0.0731 0.8255 -0.5596 6 C(13) Bbb -0.0039 -0.529 -0.189 -0.176 -0.0037 0.5609 0.8279 Bcc 0.0098 1.313 0.469 0.438 0.9973 0.0626 -0.0379 Baa -0.0061 -3.267 -1.166 -1.090 -0.4203 0.8907 -0.1734 7 H(1) Bbb -0.0054 -2.890 -1.031 -0.964 -0.1445 0.1230 0.9818 Bcc 0.0115 6.156 2.197 2.054 0.8958 0.4377 0.0770 Baa -0.0041 -2.207 -0.787 -0.736 0.1529 0.7386 0.6566 8 H(1) Bbb -0.0041 -2.199 -0.785 -0.733 -0.3863 0.6562 -0.6482 Bcc 0.0083 4.405 1.572 1.469 0.9096 0.1545 -0.3856 Baa -0.0013 -0.173 -0.062 -0.058 0.0950 -0.6294 0.7712 9 C(13) Bbb -0.0011 -0.151 -0.054 -0.050 -0.0403 0.7717 0.6348 Bcc 0.0024 0.324 0.116 0.108 0.9947 0.0914 -0.0480 Baa -0.0016 -0.857 -0.306 -0.286 -0.2834 0.0138 0.9589 10 H(1) Bbb -0.0015 -0.821 -0.293 -0.274 0.0360 0.9993 -0.0038 Bcc 0.0031 1.677 0.599 0.560 0.9583 -0.0334 0.2837 Baa -0.0009 -0.119 -0.042 -0.040 -0.1572 0.9865 -0.0450 11 C(13) Bbb -0.0008 -0.109 -0.039 -0.037 -0.0153 0.0431 0.9990 Bcc 0.0017 0.228 0.081 0.076 0.9874 0.1577 0.0083 Baa -0.0009 -0.478 -0.170 -0.159 -0.3799 0.9130 0.1487 12 H(1) Bbb -0.0009 -0.455 -0.162 -0.152 -0.0303 -0.1729 0.9845 Bcc 0.0017 0.932 0.333 0.311 0.9245 0.3695 0.0933 Baa -0.0008 -0.435 -0.155 -0.145 0.2885 -0.6559 0.6975 13 H(1) Bbb -0.0008 -0.418 -0.149 -0.139 -0.0401 0.7196 0.6932 Bcc 0.0016 0.853 0.304 0.284 0.9566 0.2280 -0.1813 Baa -0.0006 -0.297 -0.106 -0.099 -0.1133 0.9664 -0.2308 14 H(1) Bbb -0.0005 -0.285 -0.102 -0.095 -0.0819 0.2225 0.9715 Bcc 0.0011 0.582 0.208 0.194 0.9902 0.1290 0.0539 Baa -0.0145 -1.944 -0.694 -0.649 0.0065 -0.4358 0.9000 15 C(13) Bbb -0.0048 -0.646 -0.230 -0.215 0.9853 0.1565 0.0687 Bcc 0.0193 2.590 0.924 0.864 -0.1708 0.8863 0.4304 Baa -0.0036 -1.928 -0.688 -0.643 -0.1459 -0.4190 0.8962 16 H(1) Bbb -0.0027 -1.443 -0.515 -0.481 0.6565 0.6367 0.4045 Bcc 0.0063 3.371 1.203 1.124 0.7401 -0.6474 -0.1822 Baa -0.0054 -2.882 -1.028 -0.961 0.5578 0.8213 -0.1198 17 H(1) Bbb -0.0053 -2.817 -1.005 -0.940 0.6227 -0.3186 0.7146 Bcc 0.0107 5.699 2.034 1.901 -0.5488 0.4732 0.6891 Baa -0.0087 -4.629 -1.652 -1.544 0.2963 -0.1427 0.9444 18 H(1) Bbb -0.0061 -3.280 -1.170 -1.094 0.8442 0.5017 -0.1891 Bcc 0.0148 7.909 2.822 2.638 -0.4468 0.8532 0.2691 Baa -0.8716 63.068 22.504 21.037 0.6764 0.7152 -0.1759 19 O(17) Bbb -0.7767 56.203 20.055 18.747 0.7361 -0.6648 0.1277 Bcc 1.6483 -119.270 -42.559 -39.784 0.0256 0.2159 0.9761 Baa -1.5247 110.327 39.367 36.801 0.8934 0.4330 -0.1198 20 O(17) Bbb -1.4761 106.809 38.112 35.628 -0.4485 0.8751 -0.1817 Bcc 3.0008 -217.136 -77.480 -72.429 0.0262 0.2160 0.9760 Baa -0.0014 0.098 0.035 0.033 0.2223 0.8544 -0.4696 21 O(17) Bbb -0.0011 0.083 0.030 0.028 0.1899 0.4345 0.8804 Bcc 0.0025 -0.181 -0.065 -0.060 0.9563 -0.2849 -0.0657 Baa -0.0007 0.051 0.018 0.017 0.2135 0.9323 -0.2919 22 O(17) Bbb -0.0005 0.037 0.013 0.012 0.0024 0.2983 0.9545 Bcc 0.0012 -0.089 -0.032 -0.030 0.9769 -0.2045 0.0614 Baa -0.0005 -0.254 -0.091 -0.085 0.1979 0.8828 -0.4261 23 H(1) Bbb -0.0005 -0.251 -0.090 -0.084 0.1422 0.4043 0.9035 Bcc 0.0009 0.506 0.180 0.169 0.9699 -0.2394 -0.0455 --------------------------------------------------------------------------------- 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 --- -7.9714 -4.4307 -0.0008 -0.0005 0.0006 4.6346 Low frequencies --- 41.8777 98.7879 102.4253 Diagonal vibrational polarizability: 14.1787194 45.9348070 48.9050998 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 -- 41.8093 98.7873 102.4209 Red. masses -- 3.9906 4.2724 6.1537 Frc consts -- 0.0041 0.0246 0.0380 IR Inten -- 2.2343 0.6721 3.7781 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.22 0.04 -0.10 -0.02 0.10 -0.10 -0.13 0.03 2 6 -0.12 0.15 0.12 0.00 -0.01 0.07 -0.10 -0.10 -0.01 3 1 -0.15 0.14 0.25 0.05 0.06 0.09 -0.11 -0.12 -0.02 4 1 -0.14 0.20 0.12 0.03 -0.09 0.01 -0.12 -0.09 -0.05 5 6 -0.02 0.00 0.07 0.03 0.05 0.09 -0.06 -0.03 0.02 6 6 0.00 -0.03 0.06 -0.01 0.12 0.18 0.00 -0.09 0.05 7 1 0.03 -0.03 0.07 0.01 0.05 0.34 0.00 -0.08 0.04 8 1 -0.01 -0.02 0.06 -0.09 0.28 0.20 0.02 -0.10 0.05 9 6 0.01 -0.06 0.03 0.03 0.05 0.03 0.00 -0.06 0.08 10 1 0.01 -0.19 0.01 0.14 0.11 0.04 0.02 0.08 0.11 11 6 -0.02 0.00 0.16 0.07 -0.04 -0.18 -0.03 -0.08 -0.11 12 1 -0.03 -0.07 0.30 0.17 0.03 -0.26 -0.10 0.01 -0.32 13 1 -0.04 0.15 0.19 -0.02 -0.16 -0.21 -0.02 -0.31 -0.15 14 1 -0.01 -0.03 0.11 0.08 -0.07 -0.24 -0.03 0.04 -0.02 15 6 0.04 -0.11 0.18 0.13 0.08 0.04 -0.12 0.02 -0.04 16 1 0.01 -0.13 0.33 0.13 0.09 0.08 -0.13 0.00 -0.08 17 1 0.15 -0.22 0.13 0.21 0.12 0.05 -0.12 0.08 -0.01 18 1 0.00 -0.05 0.17 0.12 0.07 -0.07 -0.13 0.03 -0.05 19 8 0.00 -0.01 -0.11 -0.01 -0.01 0.09 0.01 0.07 0.05 20 8 -0.01 0.02 -0.12 0.01 -0.14 -0.24 -0.05 0.13 -0.10 21 8 0.03 0.03 -0.12 -0.13 -0.01 0.05 -0.02 -0.14 0.22 22 8 0.07 -0.01 -0.22 -0.09 -0.05 -0.06 0.35 0.22 -0.11 23 1 0.05 0.09 -0.23 -0.16 -0.13 -0.15 0.07 0.24 -0.40 4 5 6 A A A Frequencies -- 131.3545 176.2741 220.6813 Red. masses -- 4.2875 2.6856 1.3195 Frc consts -- 0.0436 0.0492 0.0379 IR Inten -- 1.2341 2.4481 6.9331 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 -0.05 0.05 -0.25 -0.14 0.06 0.00 -0.05 0.01 2 6 0.11 -0.03 0.05 -0.12 -0.12 0.02 0.05 -0.05 0.00 3 1 0.04 -0.14 -0.05 -0.07 -0.06 0.07 0.08 -0.01 -0.01 4 1 0.07 0.08 0.15 -0.10 -0.20 -0.09 0.07 -0.10 -0.01 5 6 -0.01 -0.02 0.05 -0.01 -0.06 0.04 0.02 -0.03 0.00 6 6 0.00 -0.07 -0.08 -0.01 -0.04 0.12 0.00 -0.01 -0.01 7 1 0.02 -0.01 -0.20 0.00 -0.10 0.24 -0.04 -0.01 -0.03 8 1 -0.01 -0.20 -0.10 -0.09 0.09 0.14 0.00 -0.02 -0.01 9 6 0.00 -0.02 -0.06 0.05 -0.01 -0.03 -0.01 0.03 0.01 10 1 -0.02 -0.07 -0.07 0.16 -0.05 -0.03 -0.03 0.03 0.01 11 6 -0.05 0.06 0.03 -0.08 0.09 -0.13 -0.01 0.02 0.02 12 1 -0.07 -0.01 0.14 -0.02 0.02 0.02 -0.24 0.15 -0.35 13 1 -0.08 0.17 0.05 -0.33 0.20 -0.12 0.30 -0.29 -0.03 14 1 -0.03 0.06 -0.03 0.02 0.12 -0.39 -0.09 0.22 0.40 15 6 -0.16 -0.01 0.06 0.02 -0.03 0.00 -0.01 -0.05 0.03 16 1 -0.05 0.12 -0.18 -0.08 -0.16 0.17 -0.16 -0.23 0.22 17 1 -0.49 0.02 0.09 0.29 -0.02 -0.01 0.25 -0.10 -0.01 18 1 -0.02 -0.14 0.28 -0.10 0.11 -0.17 -0.17 0.15 -0.10 19 8 0.02 0.07 0.24 0.04 0.01 -0.02 0.04 0.00 0.02 20 8 -0.02 0.00 -0.28 -0.01 0.13 0.00 0.02 0.05 -0.03 21 8 0.11 0.03 -0.09 0.11 0.03 -0.08 -0.04 0.03 0.00 22 8 -0.01 -0.02 0.07 -0.01 -0.04 0.08 -0.05 -0.02 -0.04 23 1 0.11 0.01 0.20 0.11 -0.03 0.21 0.03 0.28 0.09 7 8 9 A A A Frequencies -- 224.6810 242.3930 269.5555 Red. masses -- 1.3943 1.9772 1.2003 Frc consts -- 0.0415 0.0684 0.0514 IR Inten -- 22.3438 0.4435 85.9306 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.03 0.01 -0.20 0.11 -0.02 0.04 0.04 -0.02 2 6 -0.07 0.03 0.02 -0.02 0.07 0.00 0.03 0.03 -0.01 3 1 -0.12 -0.02 0.03 0.08 0.21 0.07 0.04 0.04 -0.01 4 1 -0.11 0.08 0.00 0.06 -0.08 -0.03 0.04 0.02 0.02 5 6 -0.02 0.02 0.02 -0.03 0.05 -0.01 0.01 0.01 -0.01 6 6 0.00 0.01 0.04 0.00 0.02 -0.02 0.01 0.00 -0.01 7 1 0.04 -0.01 0.11 0.07 0.02 0.01 0.00 0.02 -0.05 8 1 -0.04 0.08 0.05 -0.02 0.04 -0.02 0.04 -0.04 -0.02 9 6 0.02 -0.03 -0.02 0.02 -0.04 -0.05 -0.01 -0.01 0.03 10 1 0.04 -0.07 -0.02 0.00 -0.07 -0.06 -0.01 0.03 0.03 11 6 0.01 -0.02 -0.03 0.06 -0.06 0.01 -0.03 0.00 -0.02 12 1 -0.17 0.08 -0.32 0.07 -0.06 0.02 0.09 -0.07 0.19 13 1 0.22 -0.28 -0.07 0.12 -0.04 0.02 -0.24 0.18 0.01 14 1 -0.05 0.14 0.26 0.03 -0.11 0.06 0.03 -0.05 -0.25 15 6 0.03 0.05 -0.01 -0.06 0.07 -0.02 0.00 0.01 -0.01 16 1 0.19 0.25 -0.22 -0.29 -0.22 0.29 -0.03 -0.03 0.02 17 1 -0.25 0.10 0.03 0.42 0.06 -0.06 0.06 0.01 -0.02 18 1 0.20 -0.17 0.11 -0.32 0.38 -0.30 -0.03 0.05 -0.05 19 8 -0.04 0.00 -0.01 -0.09 0.01 0.07 0.00 0.00 0.00 20 8 -0.02 -0.03 0.03 -0.04 -0.11 0.00 0.01 -0.01 0.00 21 8 0.07 -0.01 -0.05 0.08 -0.03 -0.06 -0.03 -0.03 0.05 22 8 0.02 -0.04 0.01 0.06 0.03 0.05 -0.01 -0.05 -0.04 23 1 0.18 0.38 0.25 0.10 0.02 0.10 0.20 0.79 0.29 10 11 12 A A A Frequencies -- 288.6084 301.3831 318.2494 Red. masses -- 1.0620 2.5075 3.3417 Frc consts -- 0.0521 0.1342 0.1994 IR Inten -- 0.3724 2.5947 2.1773 Atom AN X Y Z X Y Z X Y Z 1 1 0.57 -0.08 0.01 0.08 0.16 -0.06 -0.02 -0.09 0.02 2 6 0.02 0.00 0.00 0.01 0.10 0.01 -0.12 -0.05 -0.02 3 1 -0.30 -0.42 -0.17 -0.03 0.07 0.05 -0.23 -0.17 -0.01 4 1 -0.21 0.46 0.16 -0.02 0.18 0.08 -0.21 0.09 -0.07 5 6 0.00 0.01 0.00 0.01 0.02 -0.01 0.00 -0.02 0.00 6 6 -0.01 0.02 0.02 0.04 -0.05 0.01 0.06 0.00 0.02 7 1 0.00 -0.01 0.09 0.05 -0.02 -0.05 -0.03 0.02 -0.07 8 1 -0.03 0.08 0.03 0.12 -0.09 0.00 0.11 -0.08 0.01 9 6 -0.01 -0.01 -0.01 0.04 -0.02 0.06 0.11 0.13 0.07 10 1 0.00 -0.03 -0.01 0.06 0.01 0.07 0.14 0.17 0.08 11 6 -0.01 -0.02 -0.01 -0.16 0.14 -0.02 0.19 0.07 -0.03 12 1 0.00 -0.01 -0.01 -0.42 0.13 -0.13 0.35 0.12 -0.04 13 1 -0.02 -0.02 -0.01 -0.19 0.04 -0.04 0.15 0.02 -0.04 14 1 -0.01 -0.02 -0.02 -0.09 0.44 0.04 0.18 -0.04 -0.09 15 6 0.01 0.01 0.00 -0.03 0.08 -0.07 -0.23 -0.03 0.02 16 1 -0.06 -0.08 0.11 -0.09 -0.01 -0.06 -0.31 -0.15 -0.10 17 1 0.17 -0.01 -0.01 0.06 0.15 -0.04 -0.34 -0.04 0.02 18 1 -0.07 0.10 -0.09 -0.10 0.15 -0.16 -0.28 0.10 0.17 19 8 -0.01 -0.01 -0.02 0.00 0.01 0.00 -0.03 -0.03 -0.06 20 8 0.00 -0.01 0.00 0.05 -0.07 0.01 0.01 -0.09 0.01 21 8 0.00 -0.01 -0.01 0.03 -0.04 0.07 0.04 0.12 0.06 22 8 0.00 0.03 0.02 0.04 -0.15 -0.04 -0.01 -0.08 -0.05 23 1 0.01 0.02 0.02 -0.07 -0.40 -0.20 0.03 0.07 0.01 13 14 15 A A A Frequencies -- 344.2598 363.0290 408.8357 Red. masses -- 2.3201 4.8186 2.6506 Frc consts -- 0.1620 0.3742 0.2610 IR Inten -- 1.4625 3.9457 1.3623 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.07 -0.04 -0.22 0.15 -0.03 -0.07 -0.32 0.13 2 6 0.20 0.03 -0.01 -0.09 0.06 0.06 -0.02 -0.10 -0.13 3 1 0.36 0.19 -0.13 -0.11 0.08 0.28 -0.01 -0.13 -0.32 4 1 0.34 -0.15 0.18 -0.13 0.09 -0.03 0.00 -0.21 -0.32 5 6 -0.02 -0.01 -0.01 0.08 -0.04 0.01 0.00 0.16 -0.02 6 6 -0.02 0.04 0.14 0.00 -0.01 0.07 0.02 0.09 -0.01 7 1 -0.02 -0.09 0.42 -0.01 -0.09 0.22 0.12 0.09 0.05 8 1 -0.08 0.35 0.19 -0.07 0.15 0.09 0.01 0.15 -0.01 9 6 0.02 -0.03 0.02 -0.06 -0.07 -0.04 -0.01 -0.04 -0.03 10 1 0.09 -0.06 0.02 -0.03 -0.14 -0.05 -0.03 -0.04 -0.03 11 6 -0.01 -0.01 0.01 -0.07 -0.07 0.00 -0.06 0.02 0.01 12 1 -0.04 -0.01 -0.01 -0.11 -0.08 0.01 -0.18 -0.03 0.03 13 1 -0.02 -0.03 0.00 -0.07 -0.05 0.01 -0.07 0.07 0.01 14 1 0.00 0.02 0.01 -0.07 -0.04 0.01 -0.04 0.13 0.02 15 6 -0.12 -0.01 0.00 -0.16 0.04 -0.06 -0.02 0.00 0.18 16 1 -0.15 -0.06 -0.11 -0.24 -0.10 -0.30 -0.01 0.03 0.32 17 1 -0.25 -0.01 0.01 -0.31 0.18 0.01 -0.09 -0.28 0.08 18 1 -0.13 0.04 0.13 -0.22 0.15 0.03 0.00 0.04 0.40 19 8 -0.03 -0.04 -0.14 0.22 -0.01 -0.03 -0.02 0.10 -0.04 20 8 -0.06 0.03 -0.02 0.29 -0.10 0.01 0.09 -0.08 0.01 21 8 0.02 -0.01 -0.01 -0.09 -0.02 -0.08 0.00 -0.07 0.00 22 8 0.02 0.00 0.02 -0.08 0.18 0.05 0.03 -0.02 0.01 23 1 0.03 -0.03 0.02 -0.05 0.14 0.08 0.01 -0.02 0.00 16 17 18 A A A Frequencies -- 443.7398 476.3111 562.8656 Red. masses -- 2.5494 2.7859 3.5974 Frc consts -- 0.2958 0.3724 0.6715 IR Inten -- 2.4784 4.8697 16.0482 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.24 0.28 0.03 0.03 -0.07 -0.01 0.02 -0.06 2 6 0.04 -0.11 0.14 0.03 0.03 -0.08 0.00 0.02 -0.05 3 1 0.09 -0.09 -0.05 0.06 0.06 -0.12 -0.01 0.01 -0.02 4 1 0.10 -0.21 0.11 0.06 -0.01 -0.03 -0.01 0.03 -0.08 5 6 -0.01 0.04 0.15 -0.03 0.04 -0.05 0.06 0.01 -0.02 6 6 0.01 -0.06 -0.05 0.02 -0.04 0.04 0.21 -0.09 0.07 7 1 0.07 0.13 -0.41 -0.03 0.04 -0.16 0.22 0.00 -0.13 8 1 0.05 -0.45 -0.12 0.27 -0.21 0.02 0.41 -0.26 0.05 9 6 -0.02 -0.01 0.01 -0.06 -0.03 0.22 0.18 -0.12 0.06 10 1 -0.03 -0.02 0.01 -0.04 -0.14 0.20 0.35 -0.22 0.05 11 6 -0.02 -0.03 0.00 -0.09 -0.15 -0.04 0.05 0.06 0.00 12 1 0.00 -0.01 -0.03 0.16 0.03 -0.25 -0.24 -0.03 0.00 13 1 -0.02 -0.07 -0.01 -0.34 -0.49 -0.12 -0.08 0.10 0.00 14 1 -0.02 -0.03 0.00 -0.04 -0.20 -0.24 0.16 0.40 -0.05 15 6 0.00 0.18 0.05 0.01 -0.03 0.01 0.01 -0.01 0.00 16 1 -0.04 0.12 -0.05 0.03 0.02 0.11 0.00 -0.03 -0.01 17 1 0.05 0.38 0.13 0.04 -0.13 -0.03 -0.04 -0.06 -0.01 18 1 -0.05 0.20 -0.10 0.03 -0.05 0.04 0.02 0.00 0.08 19 8 -0.01 -0.03 -0.17 -0.01 0.05 0.02 -0.09 0.00 0.01 20 8 0.00 -0.01 -0.01 0.03 -0.02 0.01 -0.10 0.00 0.00 21 8 0.00 0.02 -0.02 0.08 0.17 -0.05 -0.12 -0.06 -0.06 22 8 -0.02 0.02 0.00 -0.03 0.02 -0.01 -0.13 0.16 0.01 23 1 -0.01 0.00 0.01 0.01 -0.09 0.01 -0.09 0.12 0.05 19 20 21 A A A Frequencies -- 624.8226 768.7751 799.5640 Red. masses -- 2.9095 4.7896 3.0960 Frc consts -- 0.6692 1.6678 1.1661 IR Inten -- 0.5395 2.7335 8.3224 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 -0.01 0.03 -0.06 -0.12 0.31 0.08 -0.06 0.14 2 6 0.00 0.00 -0.01 0.03 -0.10 0.26 -0.04 -0.02 0.10 3 1 -0.15 -0.12 0.29 -0.03 -0.15 0.42 0.05 0.04 -0.13 4 1 -0.15 0.12 -0.36 -0.02 -0.07 0.13 0.05 -0.11 0.28 5 6 0.22 0.00 0.00 0.14 -0.03 0.00 -0.18 0.09 -0.01 6 6 0.07 0.17 -0.07 0.08 0.10 -0.07 0.00 0.25 0.00 7 1 0.07 0.15 -0.03 0.09 0.04 0.07 0.04 0.43 -0.36 8 1 0.10 0.18 -0.07 0.07 0.23 -0.05 0.22 -0.11 -0.05 9 6 -0.04 -0.01 0.03 0.00 0.00 0.00 0.02 -0.01 0.08 10 1 -0.16 -0.04 0.02 -0.14 0.01 -0.01 0.07 -0.17 0.05 11 6 -0.08 -0.06 0.01 -0.04 -0.04 0.01 0.04 0.03 0.02 12 1 -0.08 -0.03 -0.05 -0.08 -0.04 -0.02 -0.04 0.06 -0.08 13 1 -0.20 -0.14 -0.02 -0.13 -0.07 0.00 -0.16 -0.07 -0.01 14 1 -0.04 -0.01 -0.07 0.00 0.03 -0.05 0.15 0.24 -0.12 15 6 0.00 0.04 0.04 0.01 -0.19 -0.16 -0.05 -0.09 -0.10 16 1 -0.16 -0.20 -0.19 -0.04 -0.27 -0.26 0.02 0.01 0.05 17 1 -0.20 0.08 0.07 -0.05 -0.19 -0.16 0.02 -0.21 -0.15 18 1 -0.12 0.30 0.27 -0.02 -0.13 -0.11 0.01 -0.20 -0.15 19 8 0.01 -0.17 0.03 -0.17 0.28 -0.06 0.09 -0.11 0.02 20 8 -0.12 0.06 -0.01 0.02 -0.05 0.01 0.01 0.02 0.00 21 8 0.02 0.01 -0.01 0.00 0.02 0.01 -0.02 -0.08 -0.07 22 8 0.03 -0.02 0.00 0.00 0.00 0.00 0.03 0.00 0.03 23 1 0.02 -0.03 0.00 0.00 0.00 -0.01 0.04 -0.02 0.03 22 23 24 A A A Frequencies -- 858.4064 905.9251 957.5389 Red. masses -- 2.6089 1.6724 1.5006 Frc consts -- 1.1326 0.8087 0.8106 IR Inten -- 2.0969 1.0147 2.3576 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.07 0.13 0.06 -0.02 0.01 -0.02 0.18 -0.25 2 6 -0.03 -0.02 0.07 -0.02 0.02 -0.02 0.01 -0.10 0.05 3 1 0.02 0.01 -0.07 0.02 0.05 -0.15 0.02 -0.02 0.40 4 1 0.02 -0.08 0.14 0.02 -0.02 0.04 -0.04 0.08 0.26 5 6 -0.11 0.05 -0.03 0.00 0.03 0.03 -0.01 0.00 -0.09 6 6 0.13 -0.02 -0.13 0.03 0.04 0.12 0.06 -0.02 0.02 7 1 0.36 -0.20 0.37 0.10 0.21 -0.22 0.05 -0.01 0.01 8 1 -0.02 0.47 -0.05 0.11 -0.31 0.06 0.20 0.01 0.03 9 6 0.08 -0.07 -0.06 0.03 0.04 -0.08 -0.03 0.03 0.00 10 1 -0.14 0.12 -0.03 0.28 0.20 -0.04 0.07 0.03 0.00 11 6 -0.04 -0.09 -0.01 -0.10 -0.09 -0.06 -0.05 0.04 -0.02 12 1 -0.24 -0.19 0.07 -0.21 -0.29 0.23 0.17 0.08 0.02 13 1 -0.08 0.03 0.01 0.28 0.24 0.03 0.16 0.02 -0.01 14 1 0.01 0.08 0.00 -0.26 -0.25 0.28 -0.17 -0.25 0.09 15 6 -0.05 0.02 0.00 0.01 -0.05 -0.04 -0.02 0.10 -0.02 16 1 0.08 0.20 0.17 -0.05 -0.15 -0.11 0.03 0.20 0.36 17 1 0.10 -0.04 -0.03 -0.07 -0.07 -0.05 0.00 -0.35 -0.20 18 1 0.05 -0.16 -0.13 -0.03 0.04 0.03 0.09 0.04 0.27 19 8 0.05 -0.07 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 20 8 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 21 8 0.04 0.13 0.11 0.01 0.05 0.03 -0.01 -0.03 -0.02 22 8 -0.07 0.02 -0.04 0.00 -0.01 0.00 0.01 0.00 0.01 23 1 -0.07 0.02 -0.04 0.00 0.00 -0.01 0.01 0.00 0.01 25 26 27 A A A Frequencies -- 962.4223 1012.9527 1020.8898 Red. masses -- 1.6364 2.2570 1.3848 Frc consts -- 0.8930 1.3644 0.8503 IR Inten -- 2.1168 5.0622 0.4813 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.20 0.33 0.01 -0.10 0.19 0.23 0.14 -0.28 2 6 0.00 0.07 0.02 0.00 0.02 0.05 -0.11 -0.04 -0.04 3 1 -0.02 -0.02 -0.25 0.00 0.00 -0.07 0.15 0.21 -0.26 4 1 0.03 -0.07 -0.18 0.02 -0.04 0.00 0.09 -0.16 0.57 5 6 -0.01 0.07 0.02 0.01 0.10 -0.02 0.00 -0.05 0.01 6 6 0.11 -0.06 0.01 -0.11 -0.06 0.02 0.07 0.03 -0.02 7 1 0.26 -0.09 0.15 0.07 0.01 -0.02 0.17 0.03 0.03 8 1 0.17 0.11 0.04 -0.24 -0.16 0.00 -0.05 0.04 -0.02 9 6 -0.08 0.03 0.00 -0.02 -0.09 -0.01 -0.01 0.01 -0.03 10 1 -0.06 0.00 -0.01 -0.08 -0.06 0.00 -0.15 0.00 -0.04 11 6 -0.06 0.10 0.00 0.05 0.04 0.00 -0.02 0.01 0.03 12 1 0.43 0.28 -0.07 0.08 0.07 -0.04 0.08 0.09 -0.07 13 1 0.17 -0.10 -0.02 0.02 0.01 -0.01 -0.10 -0.13 0.00 14 1 -0.21 -0.39 0.04 0.08 0.08 -0.05 0.01 -0.03 -0.07 15 6 0.00 -0.06 -0.02 0.09 0.02 -0.10 0.07 0.00 0.03 16 1 0.00 -0.07 -0.12 -0.14 -0.29 -0.03 -0.08 -0.22 -0.19 17 1 0.00 0.06 0.02 -0.24 -0.40 -0.24 -0.13 0.11 0.09 18 1 -0.03 -0.06 -0.13 -0.02 0.37 0.45 -0.06 0.23 0.15 19 8 0.02 -0.03 0.01 0.01 -0.02 0.01 -0.01 0.02 0.01 20 8 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 -0.01 -0.05 -0.02 0.12 -0.03 0.08 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 -0.10 0.05 -0.06 0.00 0.00 0.00 23 1 0.01 0.00 0.01 -0.04 -0.03 -0.01 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1030.8677 1086.6790 1112.5133 Red. masses -- 4.4542 1.7322 2.0662 Frc consts -- 2.7888 1.2052 1.5067 IR Inten -- 5.1769 6.6317 13.2645 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.15 -0.27 -0.09 0.17 -0.29 0.04 -0.06 0.11 2 6 0.01 -0.04 -0.06 0.06 -0.04 -0.07 -0.01 0.05 -0.01 3 1 0.01 0.00 0.15 -0.02 -0.04 0.29 0.01 0.03 -0.18 4 1 -0.03 0.07 0.03 -0.07 0.17 -0.11 0.02 -0.04 -0.08 5 6 0.00 -0.08 0.03 -0.02 0.03 0.10 0.06 -0.01 0.06 6 6 0.03 0.13 0.01 0.02 0.03 0.07 0.04 -0.04 0.05 7 1 -0.10 0.15 -0.12 0.50 0.23 -0.08 -0.09 -0.04 -0.03 8 1 0.12 0.03 -0.01 -0.24 -0.25 0.01 -0.33 -0.14 0.01 9 6 0.00 0.06 0.02 -0.03 -0.10 -0.10 0.09 0.18 -0.09 10 1 0.09 0.06 0.02 -0.27 -0.11 -0.11 -0.07 0.13 -0.11 11 6 -0.06 0.02 0.01 0.01 0.05 0.03 -0.04 -0.07 0.12 12 1 0.14 0.09 -0.01 0.16 0.16 -0.11 -0.06 0.06 -0.14 13 1 0.04 -0.07 0.00 -0.05 -0.12 -0.01 -0.45 -0.40 0.04 14 1 -0.13 -0.19 0.04 0.05 0.00 -0.11 0.07 0.01 -0.16 15 6 -0.07 -0.03 0.08 -0.03 -0.04 -0.02 -0.05 0.03 -0.07 16 1 0.10 0.19 -0.01 0.01 0.02 0.01 0.02 0.16 0.25 17 1 0.18 0.34 0.21 0.04 -0.03 -0.02 0.06 -0.31 -0.20 18 1 -0.01 -0.28 -0.37 0.01 -0.14 -0.12 0.09 -0.12 0.08 19 8 -0.02 0.03 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.00 20 8 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 8 0.26 -0.19 0.10 -0.02 0.06 0.04 0.00 -0.05 -0.01 22 8 -0.21 0.11 -0.14 0.01 -0.01 0.01 0.00 0.00 0.00 23 1 0.01 -0.12 0.07 -0.06 0.05 -0.06 0.03 0.00 0.03 31 32 33 A A A Frequencies -- 1159.9756 1177.9568 1224.2414 Red. masses -- 1.9603 2.2674 2.3018 Frc consts -- 1.5541 1.8537 2.0326 IR Inten -- 3.8153 55.1300 15.5594 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.01 -0.01 0.20 -0.11 0.15 0.02 0.13 -0.24 2 6 0.03 -0.02 0.02 -0.09 0.06 0.01 -0.01 -0.02 -0.06 3 1 -0.03 -0.05 0.14 0.05 0.12 -0.38 0.06 0.08 -0.02 4 1 -0.04 0.06 -0.05 0.11 -0.23 0.12 -0.04 0.06 0.03 5 6 -0.06 0.02 -0.04 0.18 -0.11 0.01 0.03 0.05 0.20 6 6 -0.09 0.02 -0.06 -0.03 0.08 -0.01 -0.01 0.00 -0.13 7 1 -0.13 0.01 -0.05 -0.18 0.06 -0.08 0.23 -0.05 0.14 8 1 -0.12 0.08 -0.06 -0.04 -0.08 -0.04 -0.58 0.14 -0.12 9 6 0.20 -0.04 -0.04 0.01 -0.16 -0.02 0.06 0.01 0.19 10 1 0.59 -0.23 -0.05 0.10 -0.29 -0.03 0.15 0.15 0.22 11 6 -0.10 0.03 0.07 -0.02 0.06 -0.02 -0.03 0.01 -0.06 12 1 0.25 0.18 -0.05 0.19 0.10 0.00 0.04 -0.08 0.15 13 1 -0.04 -0.34 0.00 0.19 0.03 -0.02 0.19 0.12 -0.02 14 1 -0.16 -0.34 -0.05 -0.08 -0.13 0.01 -0.14 -0.09 0.17 15 6 0.04 -0.01 0.03 -0.09 0.05 -0.02 -0.01 -0.01 -0.07 16 1 -0.03 -0.12 -0.13 0.07 0.29 0.28 -0.04 -0.04 0.05 17 1 -0.07 0.12 0.08 0.19 -0.16 -0.12 0.00 -0.23 -0.15 18 1 -0.05 0.11 0.00 0.11 -0.24 0.00 0.06 -0.10 0.00 19 8 0.00 0.00 0.00 -0.04 -0.02 0.01 0.00 0.00 -0.01 20 8 0.01 0.00 0.00 0.03 0.02 0.00 0.00 0.00 0.00 21 8 -0.04 0.02 0.03 -0.01 0.05 0.04 -0.02 -0.03 -0.05 22 8 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 23 1 -0.03 0.05 -0.02 -0.07 0.05 -0.06 0.10 -0.06 0.09 34 35 36 A A A Frequencies -- 1275.8295 1309.4469 1325.7207 Red. masses -- 6.4959 3.2529 1.6136 Frc consts -- 6.2298 3.2862 1.6709 IR Inten -- 1.5632 23.2239 4.5343 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.02 -0.07 0.14 -0.02 -0.06 0.05 0.12 -0.22 2 6 -0.05 -0.04 0.01 -0.06 -0.08 0.01 -0.02 -0.04 -0.02 3 1 0.08 0.11 0.04 0.12 0.16 0.23 0.12 0.13 -0.04 4 1 0.00 -0.03 0.23 -0.01 0.00 0.41 -0.08 0.09 -0.01 5 6 0.13 0.14 -0.06 0.16 0.29 -0.14 0.03 0.10 0.15 6 6 -0.01 -0.01 0.02 -0.03 -0.08 0.05 -0.01 -0.03 -0.04 7 1 -0.50 -0.10 -0.07 -0.13 -0.07 -0.02 -0.30 -0.16 0.07 8 1 -0.34 -0.13 -0.01 -0.34 -0.15 0.02 0.54 0.21 0.03 9 6 0.00 -0.04 0.00 0.01 0.01 0.01 -0.09 0.02 -0.06 10 1 -0.03 -0.14 -0.02 -0.10 0.13 0.02 0.41 -0.26 -0.10 11 6 0.00 0.01 -0.01 0.01 0.00 0.00 0.03 -0.02 0.03 12 1 0.02 0.00 0.01 -0.03 -0.01 0.01 -0.06 0.03 -0.10 13 1 0.05 0.02 -0.01 -0.04 -0.02 0.00 -0.07 0.02 0.02 14 1 -0.02 -0.03 0.01 0.00 -0.01 0.01 0.09 0.07 -0.08 15 6 -0.05 -0.04 0.03 -0.06 -0.08 0.06 0.00 -0.01 -0.03 16 1 0.08 0.11 -0.08 0.13 0.13 -0.27 -0.06 -0.10 -0.05 17 1 0.13 0.09 0.06 0.19 0.14 0.11 0.00 -0.15 -0.09 18 1 -0.03 -0.13 -0.19 -0.08 -0.16 -0.35 0.05 -0.10 -0.05 19 8 0.36 0.18 -0.05 -0.10 -0.10 0.03 -0.01 -0.01 0.00 20 8 -0.36 -0.18 0.05 0.08 0.06 -0.02 0.00 0.01 0.00 21 8 0.00 0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 23 1 -0.04 0.02 -0.03 0.02 -0.01 0.02 -0.11 0.07 -0.10 37 38 39 A A A Frequencies -- 1345.9458 1383.3601 1402.4178 Red. masses -- 1.3300 1.2242 1.1635 Frc consts -- 1.4195 1.3803 1.3483 IR Inten -- 8.4648 38.0560 24.2524 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.02 0.02 0.03 0.05 -0.07 -0.01 -0.02 0.03 2 6 -0.02 0.00 0.02 -0.01 -0.02 0.02 0.00 0.00 0.00 3 1 0.03 0.04 -0.04 0.08 0.06 -0.09 -0.01 -0.01 0.02 4 1 0.00 -0.04 -0.01 -0.07 0.06 -0.08 0.00 0.01 0.00 5 6 0.06 -0.02 -0.05 0.01 0.01 0.02 -0.01 -0.01 -0.01 6 6 -0.10 -0.02 -0.02 -0.05 0.01 0.01 0.03 0.01 0.00 7 1 0.71 0.15 0.07 -0.12 -0.03 0.04 -0.10 -0.02 -0.02 8 1 0.07 0.02 0.00 0.33 -0.01 0.02 -0.14 -0.02 -0.01 9 6 -0.07 0.03 0.00 0.04 -0.09 -0.03 -0.01 -0.03 0.01 10 1 0.55 0.16 0.05 -0.14 0.72 0.11 0.13 0.40 0.09 11 6 0.02 -0.03 0.04 -0.03 0.00 0.04 -0.04 -0.04 0.03 12 1 -0.01 0.04 -0.08 0.11 0.09 -0.04 0.23 0.12 -0.12 13 1 -0.10 0.01 0.04 0.11 -0.07 0.03 0.13 0.14 0.06 14 1 0.09 0.13 -0.04 0.06 0.04 -0.16 0.08 0.21 -0.08 15 6 -0.03 -0.01 0.01 0.00 0.02 0.00 0.01 0.01 0.01 16 1 0.07 0.12 0.04 -0.06 -0.07 -0.04 -0.02 -0.03 -0.01 17 1 0.09 0.09 0.04 0.01 -0.06 -0.03 -0.02 -0.02 0.00 18 1 -0.02 0.00 0.03 0.05 -0.08 -0.03 0.01 -0.01 -0.02 19 8 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 0.01 -0.02 0.04 -0.01 -0.04 22 8 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.04 23 1 0.04 -0.03 0.03 0.29 -0.18 0.24 -0.54 0.34 -0.43 40 41 42 A A A Frequencies -- 1409.4509 1414.5326 1420.4076 Red. masses -- 1.3342 1.2576 1.2955 Frc consts -- 1.5616 1.4826 1.5400 IR Inten -- 23.7871 3.8715 40.4674 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.26 -0.24 0.03 0.01 -0.02 0.01 -0.25 0.25 2 6 0.00 -0.03 0.11 -0.01 -0.01 0.00 0.00 0.04 -0.08 3 1 0.13 0.02 -0.40 0.04 0.05 -0.02 -0.16 -0.06 0.36 4 1 -0.14 0.06 -0.35 -0.03 0.03 -0.01 0.15 -0.10 0.28 5 6 0.00 -0.02 -0.06 0.02 0.01 0.03 -0.01 -0.02 0.00 6 6 0.00 0.00 0.01 -0.05 -0.01 0.00 0.03 0.02 -0.01 7 1 0.11 0.05 -0.03 0.05 0.02 0.01 -0.03 -0.03 0.05 8 1 -0.10 -0.02 0.00 0.22 0.06 0.02 -0.06 -0.06 -0.02 9 6 0.00 0.01 0.01 0.03 -0.03 0.01 -0.06 -0.03 -0.01 10 1 -0.03 -0.04 0.00 -0.14 0.25 0.05 0.26 0.20 0.05 11 6 0.03 0.03 -0.02 0.06 0.08 -0.02 0.05 0.04 0.01 12 1 -0.13 -0.08 0.08 -0.32 -0.17 0.22 -0.22 -0.06 0.04 13 1 -0.12 -0.10 -0.04 -0.23 -0.35 -0.10 -0.18 -0.16 -0.04 14 1 -0.06 -0.13 0.09 -0.12 -0.35 0.09 -0.03 -0.20 0.01 15 6 0.00 0.07 0.07 -0.01 -0.05 -0.04 0.01 0.07 0.04 16 1 -0.16 -0.20 -0.30 0.11 0.14 0.17 -0.19 -0.24 -0.18 17 1 0.03 -0.30 -0.08 0.01 0.19 0.05 -0.01 -0.24 -0.08 18 1 0.12 -0.22 -0.26 -0.07 0.12 0.16 0.15 -0.23 -0.19 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.00 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 23 1 -0.12 0.08 -0.10 -0.29 0.20 -0.23 0.03 -0.01 0.02 43 44 45 A A A Frequencies -- 1428.7143 1478.7038 1487.2829 Red. masses -- 1.5254 1.0808 1.0470 Frc consts -- 1.8345 1.3924 1.3645 IR Inten -- 1.7110 0.7350 0.2241 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.10 -0.09 0.02 0.00 -0.01 0.46 -0.11 0.05 2 6 0.01 -0.02 0.05 0.00 0.01 -0.01 -0.04 -0.01 0.00 3 1 0.08 0.03 -0.16 -0.05 -0.04 0.03 0.18 0.29 0.25 4 1 -0.10 0.08 -0.19 0.04 -0.06 0.01 -0.08 -0.03 -0.29 5 6 -0.03 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.02 6 6 0.13 0.03 0.00 0.01 -0.07 0.04 0.00 -0.01 0.01 7 1 -0.30 -0.05 -0.08 -0.01 0.24 -0.58 0.02 0.03 -0.05 8 1 -0.44 -0.03 -0.04 -0.11 0.61 0.12 -0.04 0.04 0.01 9 6 -0.12 -0.07 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 10 1 0.46 0.22 0.06 0.02 0.03 0.00 -0.03 -0.04 -0.01 11 6 0.05 0.03 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 12 1 -0.15 0.02 -0.06 0.03 -0.07 0.16 0.06 -0.03 0.08 13 1 -0.12 -0.04 0.00 0.13 -0.17 -0.03 0.01 -0.05 -0.01 14 1 0.02 -0.13 -0.04 0.05 0.11 -0.09 0.00 0.07 0.04 15 6 0.01 -0.04 -0.03 -0.01 0.01 -0.01 0.03 0.01 -0.01 16 1 0.13 0.15 0.16 -0.06 -0.07 -0.09 -0.15 -0.19 0.39 17 1 -0.08 0.16 0.06 0.19 0.04 0.00 -0.40 0.16 0.08 18 1 -0.12 0.19 0.10 0.09 -0.08 0.16 0.09 -0.15 -0.20 19 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.18 -0.12 0.14 0.02 -0.02 0.02 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1493.7700 1497.3388 1509.9777 Red. masses -- 1.0537 1.0540 1.0574 Frc consts -- 1.3853 1.3924 1.4205 IR Inten -- 2.3853 3.5247 7.3413 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.04 -0.04 -0.29 -0.10 0.14 0.16 -0.13 0.11 2 6 0.00 0.01 0.00 0.02 -0.03 -0.01 -0.01 -0.01 -0.01 3 1 -0.07 -0.06 0.03 0.16 0.12 -0.16 0.15 0.22 0.13 4 1 0.05 -0.10 -0.03 -0.16 0.35 0.18 -0.10 0.12 -0.10 5 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.03 -0.02 0.01 6 6 0.01 0.01 -0.01 0.01 0.02 0.00 0.01 0.01 0.00 7 1 -0.01 -0.06 0.12 0.00 -0.06 0.14 -0.06 0.00 -0.03 8 1 0.02 -0.12 -0.02 -0.04 -0.17 -0.04 0.03 0.03 0.00 9 6 -0.03 0.01 -0.01 -0.02 0.01 -0.01 0.00 -0.02 -0.02 10 1 0.09 -0.02 -0.01 0.07 -0.05 -0.02 0.01 0.06 -0.01 11 6 -0.03 0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.03 12 1 0.14 -0.20 0.47 0.12 -0.10 0.25 0.34 0.03 0.09 13 1 0.25 -0.47 -0.08 0.06 -0.22 -0.05 -0.42 0.02 -0.04 14 1 0.11 0.31 -0.12 0.04 0.19 0.02 -0.12 0.20 0.50 15 6 0.01 -0.01 0.02 -0.01 0.01 -0.03 -0.01 0.00 0.01 16 1 0.15 0.18 -0.08 -0.19 -0.23 0.10 0.10 0.13 -0.26 17 1 -0.12 -0.20 -0.05 0.16 0.27 0.08 0.22 -0.14 -0.06 18 1 -0.18 0.19 -0.20 0.23 -0.25 0.26 -0.08 0.14 0.11 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 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.02 0.02 49 50 51 A A A Frequencies -- 1511.9565 1521.1196 3053.2542 Red. masses -- 1.0609 1.0606 1.0381 Frc consts -- 1.4289 1.4458 5.7017 IR Inten -- 7.6401 8.8867 8.1771 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.19 -0.17 -0.35 -0.14 0.19 0.00 -0.03 -0.02 2 6 0.01 0.02 0.02 0.02 -0.02 -0.02 0.00 0.00 0.00 3 1 -0.26 -0.34 -0.14 0.16 0.13 -0.17 -0.02 0.02 0.00 4 1 0.17 -0.23 0.13 -0.15 0.39 0.27 0.02 0.01 0.00 5 6 0.03 0.03 0.00 0.03 -0.03 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 -0.02 0.01 7 1 -0.04 0.00 -0.03 0.05 0.10 -0.19 -0.04 0.16 0.08 8 1 0.04 0.04 0.01 0.01 0.20 0.04 0.01 0.03 -0.20 9 6 0.00 -0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.05 0.09 0.00 -0.02 0.00 0.00 0.00 0.01 -0.02 11 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.04 -0.02 12 1 0.27 0.02 0.08 -0.01 0.02 -0.04 0.14 -0.45 -0.25 13 1 -0.32 -0.01 -0.03 -0.03 0.04 0.01 -0.02 -0.11 0.64 14 1 -0.08 0.17 0.38 -0.01 -0.03 0.02 -0.42 0.14 -0.16 15 6 0.01 0.00 -0.01 0.03 0.00 0.02 0.00 0.00 0.00 16 1 -0.08 -0.10 0.27 0.09 0.12 0.13 0.00 0.00 0.00 17 1 -0.25 0.13 0.06 -0.37 -0.19 -0.04 0.00 0.00 0.01 18 1 0.05 -0.11 -0.13 -0.15 0.13 -0.38 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 0.02 -0.02 0.02 0.01 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3056.0281 3059.8178 3064.2352 Red. masses -- 1.0623 1.0427 1.0729 Frc consts -- 5.8454 5.7517 5.9352 IR Inten -- 6.7134 12.3830 27.7771 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.24 -0.21 0.05 0.43 0.36 0.02 0.16 0.14 2 6 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 -0.02 3 1 -0.19 0.17 -0.03 0.33 -0.28 0.05 0.10 -0.09 0.02 4 1 0.19 0.11 -0.03 -0.34 -0.19 0.06 -0.14 -0.08 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.03 0.03 0.00 -0.03 0.02 -0.01 0.03 -0.01 7 1 -0.09 0.31 0.16 -0.08 0.28 0.14 0.09 -0.35 -0.18 8 1 0.03 0.08 -0.53 0.02 0.06 -0.39 -0.01 -0.04 0.26 9 6 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 0.01 -0.06 10 1 -0.02 -0.10 0.55 0.00 -0.01 0.03 -0.03 -0.14 0.78 11 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 12 1 -0.02 0.06 0.03 -0.01 0.04 0.02 0.04 -0.12 -0.07 13 1 0.01 0.03 -0.18 0.00 0.01 -0.08 0.00 -0.01 0.04 14 1 0.07 -0.02 0.03 0.05 -0.02 0.02 -0.13 0.04 -0.04 15 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.09 0.06 -0.01 0.01 -0.01 0.00 17 1 0.00 -0.01 0.02 0.01 -0.07 0.16 0.00 0.01 -0.04 18 1 0.01 0.00 0.00 0.10 0.07 -0.03 -0.02 -0.01 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 55 56 57 A A A Frequencies -- 3067.4615 3107.2363 3131.7973 Red. masses -- 1.0376 1.1027 1.1019 Frc consts -- 5.7520 6.2725 6.3679 IR Inten -- 8.4632 10.1632 24.4320 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.09 -0.08 0.00 -0.01 -0.01 0.00 -0.01 -0.01 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.07 0.06 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 4 1 0.07 0.04 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.02 -0.04 -0.08 0.00 -0.01 -0.01 7 1 0.03 -0.10 -0.05 -0.17 0.64 0.30 -0.03 0.10 0.05 8 1 -0.01 -0.02 0.11 -0.03 -0.11 0.63 0.00 -0.02 0.09 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.00 0.00 0.02 0.00 -0.02 0.13 -0.01 -0.03 0.14 11 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.04 -0.08 12 1 0.00 -0.01 -0.01 0.03 -0.11 -0.06 -0.19 0.62 0.33 13 1 0.00 0.00 0.02 0.00 0.02 -0.11 -0.02 -0.12 0.63 14 1 -0.01 0.00 0.00 -0.01 0.01 0.00 0.06 -0.03 0.01 15 6 -0.01 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.35 0.25 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 17 1 0.04 -0.26 0.63 0.00 0.01 -0.01 0.00 0.01 -0.01 18 1 0.44 0.29 -0.11 0.02 0.02 0.00 0.02 0.01 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 -- 3138.7779 3141.2517 3145.6138 Red. masses -- 1.1020 1.1018 1.1018 Frc consts -- 6.3969 6.4057 6.4233 IR Inten -- 12.9282 16.2032 15.8130 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.52 0.45 0.00 -0.02 -0.02 -0.01 -0.06 -0.05 2 6 0.01 -0.09 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 3 1 -0.49 0.40 -0.09 0.02 -0.01 0.00 0.11 -0.09 0.02 4 1 0.27 0.13 -0.06 -0.02 -0.01 0.00 0.03 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 8 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 0.03 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 0.00 0.02 11 6 0.00 0.00 0.00 -0.07 0.05 -0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.08 -0.31 -0.18 0.00 0.00 0.00 13 1 0.00 0.00 0.03 -0.03 -0.05 0.31 0.00 0.00 0.02 14 1 0.04 -0.01 0.01 0.78 -0.24 0.28 0.03 -0.01 0.01 15 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.03 0.06 -0.06 16 1 0.05 -0.03 0.00 -0.01 0.01 0.00 0.19 -0.13 0.00 17 1 0.01 -0.04 0.10 0.00 0.01 -0.02 0.04 -0.24 0.62 18 1 -0.06 -0.04 0.01 0.02 0.01 0.00 -0.56 -0.36 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 -- 3152.6549 3168.6079 3836.5737 Red. masses -- 1.1022 1.1018 1.0684 Frc consts -- 6.4547 6.5174 9.2659 IR Inten -- 7.5776 3.2996 43.4771 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.12 0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.09 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.40 -0.35 0.07 0.07 -0.06 0.01 0.00 0.00 0.00 4 1 0.69 0.39 -0.15 0.07 0.04 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.01 0.01 -0.09 0.03 -0.01 0.00 0.00 0.00 16 1 -0.10 0.07 -0.01 0.69 -0.50 0.05 0.00 0.00 0.00 17 1 0.00 0.03 -0.08 -0.01 -0.06 0.16 0.00 0.00 0.00 18 1 0.01 0.01 0.00 0.38 0.26 -0.09 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 0.05 0.01 -0.04 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.70 -0.11 0.70 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 149.08138 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 716.531822535.558052798.58518 X 0.99936 0.03570 -0.00325 Y -0.03567 0.99933 0.00812 Z 0.00354 -0.00800 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12088 0.03416 0.03095 Rotational constants (GHZ): 2.51872 0.71177 0.64488 Zero-point vibrational energy 508760.1 (Joules/Mol) 121.59659 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.15 142.13 147.36 188.99 253.62 (Kelvin) 317.51 323.27 348.75 387.83 415.24 433.62 457.89 495.31 522.32 588.22 638.44 685.30 809.84 898.98 1106.09 1150.39 1235.05 1303.42 1377.68 1384.71 1457.41 1468.83 1483.19 1563.49 1600.66 1668.94 1694.82 1761.41 1835.63 1884.00 1907.41 1936.51 1990.34 2017.76 2027.88 2035.19 2043.65 2055.60 2127.52 2139.87 2149.20 2154.33 2172.52 2175.37 2188.55 4392.95 4396.94 4402.39 4408.75 4413.39 4470.61 4505.95 4516.00 4519.55 4525.83 4535.96 4558.91 5519.97 Zero-point correction= 0.193777 (Hartree/Particle) Thermal correction to Energy= 0.206012 Thermal correction to Enthalpy= 0.206956 Thermal correction to Gibbs Free Energy= 0.155368 Sum of electronic and zero-point Energies= -536.991936 Sum of electronic and thermal Energies= -536.979700 Sum of electronic and thermal Enthalpies= -536.978756 Sum of electronic and thermal Free Energies= -537.030344 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.274 44.336 108.576 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 30.009 Vibrational 127.497 38.375 36.281 Vibration 1 0.594 1.980 5.171 Vibration 2 0.604 1.950 3.478 Vibration 3 0.604 1.947 3.408 Vibration 4 0.612 1.922 2.926 Vibration 5 0.628 1.872 2.368 Vibration 6 0.647 1.810 1.953 Vibration 7 0.649 1.803 1.921 Vibration 8 0.659 1.775 1.785 Vibration 9 0.674 1.729 1.599 Vibration 10 0.685 1.695 1.482 Vibration 11 0.693 1.671 1.409 Vibration 12 0.705 1.639 1.319 Vibration 13 0.723 1.587 1.192 Vibration 14 0.737 1.548 1.109 Vibration 15 0.773 1.451 0.931 Vibration 16 0.803 1.375 0.815 Vibration 17 0.833 1.303 0.720 Vibration 18 0.919 1.112 0.518 Q Log10(Q) Ln(Q) Total Bot 0.343451D-71 -71.464135 -164.552252 Total V=0 0.464174D+18 17.666681 40.679036 Vib (Bot) 0.297354D-85 -85.526726 -196.932564 Vib (Bot) 1 0.494804D+01 0.694433 1.598991 Vib (Bot) 2 0.207795D+01 0.317636 0.731384 Vib (Bot) 3 0.200282D+01 0.301642 0.694556 Vib (Bot) 4 0.155150D+01 0.190750 0.439219 Vib (Bot) 5 0.114087D+01 0.057238 0.131794 Vib (Bot) 6 0.896076D+00 -0.047655 -0.109730 Vib (Bot) 7 0.878633D+00 -0.056193 -0.129388 Vib (Bot) 8 0.808052D+00 -0.092561 -0.213129 Vib (Bot) 9 0.717126D+00 -0.144404 -0.332503 Vib (Bot) 10 0.663107D+00 -0.178417 -0.410819 Vib (Bot) 11 0.630521D+00 -0.200300 -0.461208 Vib (Bot) 12 0.591293D+00 -0.228197 -0.525443 Vib (Bot) 13 0.537916D+00 -0.269285 -0.620052 Vib (Bot) 14 0.503872D+00 -0.297680 -0.685434 Vib (Bot) 15 0.433123D+00 -0.363389 -0.836733 Vib (Bot) 16 0.388416D+00 -0.410703 -0.945679 Vib (Bot) 17 0.352238D+00 -0.453164 -1.043448 Vib (Bot) 18 0.275356D+00 -0.560106 -1.289691 Vib (V=0) 0.401875D+04 3.604090 8.298725 Vib (V=0) 1 0.547324D+01 0.738244 1.699870 Vib (V=0) 2 0.263726D+01 0.421153 0.969742 Vib (V=0) 3 0.256429D+01 0.408967 0.941681 Vib (V=0) 4 0.213007D+01 0.328394 0.756156 Vib (V=0) 5 0.174563D+01 0.241952 0.557115 Vib (V=0) 6 0.152613D+01 0.183593 0.422738 Vib (V=0) 7 0.151094D+01 0.179247 0.412731 Vib (V=0) 8 0.145024D+01 0.161439 0.371726 Vib (V=0) 9 0.137423D+01 0.138058 0.317890 Vib (V=0) 10 0.133049D+01 0.124011 0.285546 Vib (V=0) 11 0.130471D+01 0.115514 0.265980 Vib (V=0) 12 0.127436D+01 0.105291 0.242441 Vib (V=0) 13 0.123441D+01 0.091458 0.210591 Vib (V=0) 14 0.120985D+01 0.082731 0.190496 Vib (V=0) 15 0.116151D+01 0.065023 0.149721 Vib (V=0) 16 0.113314D+01 0.054284 0.124993 Vib (V=0) 17 0.111161D+01 0.045954 0.105813 Vib (V=0) 18 0.107081D+01 0.029711 0.068413 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.715468D+08 7.854590 18.085863 Rotational 0.807180D+06 5.906970 13.601302 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000194 -0.000000260 0.000001683 2 6 -0.000005019 -0.000000071 0.000000884 3 1 0.000000456 -0.000002991 -0.000001278 4 1 -0.000004529 -0.000003545 0.000003301 5 6 -0.000028317 0.000021326 -0.000003218 6 6 0.000010632 0.000001610 -0.000003650 7 1 0.000000865 0.000001891 0.000001383 8 1 -0.000001167 0.000004020 -0.000004059 9 6 0.000000672 0.000003529 0.000006698 10 1 0.000002406 -0.000002839 0.000001983 11 6 0.000004085 -0.000005479 0.000004827 12 1 -0.000001049 -0.000000512 -0.000001155 13 1 0.000000267 0.000000894 -0.000004082 14 1 0.000004195 -0.000002732 -0.000000783 15 6 -0.000002322 0.000001512 0.000000901 16 1 0.000001059 0.000000749 0.000000532 17 1 -0.000004386 0.000005027 -0.000001517 18 1 -0.000003797 -0.000004457 -0.000001981 19 8 0.000010158 -0.000021922 0.000007462 20 8 0.000011851 0.000002854 0.000000968 21 8 0.000003422 0.000000726 -0.000007904 22 8 -0.000004313 0.000000515 0.000007995 23 1 0.000004639 0.000000155 -0.000008990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028317 RMS 0.000006433 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030736 RMS 0.000005119 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 --- 0.00196 0.00204 0.00278 0.00395 0.00433 Eigenvalues --- 0.00738 0.00757 0.00972 0.03382 0.03829 Eigenvalues --- 0.03963 0.04180 0.04446 0.04479 0.04489 Eigenvalues --- 0.04535 0.04580 0.04705 0.05512 0.06861 Eigenvalues --- 0.07015 0.07276 0.07790 0.11279 0.12302 Eigenvalues --- 0.12320 0.12662 0.13317 0.13472 0.13842 Eigenvalues --- 0.14420 0.14732 0.14868 0.17950 0.18298 Eigenvalues --- 0.18996 0.19325 0.20033 0.21264 0.23856 Eigenvalues --- 0.26980 0.28198 0.29184 0.29978 0.31855 Eigenvalues --- 0.32410 0.33543 0.33910 0.34009 0.34057 Eigenvalues --- 0.34111 0.34247 0.34318 0.34586 0.34803 Eigenvalues --- 0.34970 0.35017 0.35149 0.35745 0.37952 Eigenvalues --- 0.43501 0.52774 0.53527 Angle between quadratic step and forces= 78.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022543 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06039 0.00000 0.00000 0.00000 0.00000 2.06040 R2 2.05791 0.00000 0.00000 0.00001 0.00001 2.05791 R3 2.05619 0.00001 0.00000 0.00002 0.00002 2.05620 R4 2.86688 0.00001 0.00000 0.00003 0.00003 2.86691 R5 2.89357 0.00002 0.00000 0.00008 0.00008 2.89365 R6 2.86635 0.00000 0.00000 0.00003 0.00003 2.86638 R7 2.81524 -0.00003 0.00000 -0.00018 -0.00018 2.81506 R8 2.06307 0.00000 0.00000 0.00001 0.00001 2.06308 R9 2.06376 0.00001 0.00000 0.00001 0.00001 2.06378 R10 2.87615 0.00001 0.00000 0.00003 0.00003 2.87617 R11 2.06501 0.00000 0.00000 0.00001 0.00001 2.06502 R12 2.86964 0.00000 0.00000 0.00000 0.00000 2.86965 R13 2.69488 0.00000 0.00000 0.00001 0.00001 2.69489 R14 2.05951 0.00000 0.00000 0.00000 0.00000 2.05951 R15 2.06132 0.00000 0.00000 0.00002 0.00002 2.06133 R16 2.05729 0.00000 0.00000 0.00001 0.00001 2.05729 R17 2.05433 0.00000 0.00000 0.00001 0.00001 2.05434 R18 2.05943 0.00000 0.00000 0.00001 0.00001 2.05944 R19 2.05634 0.00001 0.00000 0.00001 0.00001 2.05635 R20 2.44860 -0.00001 0.00000 -0.00001 -0.00001 2.44860 R21 2.69015 0.00000 0.00000 0.00001 0.00001 2.69016 R22 1.81829 0.00001 0.00000 0.00002 0.00002 1.81831 A1 1.90150 0.00000 0.00000 0.00001 0.00001 1.90151 A2 1.89917 0.00000 0.00000 -0.00001 -0.00001 1.89916 A3 1.94128 0.00000 0.00000 0.00000 0.00000 1.94129 A4 1.89288 0.00000 0.00000 0.00000 0.00000 1.89288 A5 1.91598 0.00000 0.00000 -0.00001 -0.00001 1.91598 A6 1.91229 0.00000 0.00000 0.00000 0.00000 1.91229 A7 1.98076 0.00001 0.00000 0.00003 0.00003 1.98079 A8 1.95907 0.00000 0.00000 -0.00002 -0.00002 1.95905 A9 1.87969 0.00000 0.00000 0.00000 0.00000 1.87969 A10 1.98523 0.00000 0.00000 -0.00008 -0.00008 1.98515 A11 1.75980 0.00000 0.00000 0.00007 0.00007 1.75987 A12 1.88259 0.00000 0.00000 0.00002 0.00002 1.88261 A13 1.87648 0.00000 0.00000 -0.00001 -0.00001 1.87647 A14 1.90837 0.00000 0.00000 -0.00001 -0.00001 1.90836 A15 2.04079 0.00001 0.00000 0.00004 0.00004 2.04083 A16 1.86393 0.00000 0.00000 -0.00002 -0.00002 1.86391 A17 1.85873 0.00000 0.00000 -0.00002 -0.00002 1.85871 A18 1.90709 0.00000 0.00000 0.00002 0.00002 1.90711 A19 1.92039 0.00000 0.00000 0.00001 0.00001 1.92040 A20 1.94719 0.00000 0.00000 0.00001 0.00001 1.94720 A21 1.85296 0.00001 0.00000 0.00003 0.00003 1.85299 A22 1.91267 0.00000 0.00000 0.00002 0.00002 1.91269 A23 1.87933 0.00000 0.00000 -0.00001 -0.00001 1.87932 A24 1.94944 -0.00001 0.00000 -0.00007 -0.00007 1.94937 A25 1.92429 0.00000 0.00000 0.00001 0.00001 1.92430 A26 1.92928 0.00000 0.00000 -0.00003 -0.00003 1.92926 A27 1.93101 0.00000 0.00000 0.00001 0.00001 1.93101 A28 1.89341 0.00000 0.00000 -0.00002 -0.00002 1.89338 A29 1.88119 0.00000 0.00000 0.00003 0.00003 1.88123 A30 1.90356 0.00000 0.00000 -0.00001 -0.00001 1.90355 A31 1.90892 0.00000 0.00000 -0.00003 -0.00003 1.90889 A32 1.92929 0.00000 0.00000 -0.00005 -0.00005 1.92924 A33 1.92135 0.00001 0.00000 0.00008 0.00008 1.92142 A34 1.89554 0.00000 0.00000 0.00003 0.00003 1.89557 A35 1.90872 0.00000 0.00000 -0.00001 -0.00001 1.90872 A36 1.89971 0.00000 0.00000 -0.00002 -0.00002 1.89968 A37 1.98127 -0.00001 0.00000 -0.00002 -0.00002 1.98124 A38 1.88884 -0.00001 0.00000 -0.00004 -0.00004 1.88880 A39 1.77467 0.00000 0.00000 -0.00002 -0.00002 1.77465 D1 0.84507 0.00000 0.00000 0.00003 0.00003 0.84510 D2 3.12626 0.00000 0.00000 -0.00008 -0.00008 3.12618 D3 -1.08726 0.00000 0.00000 -0.00006 -0.00006 -1.08733 D4 -1.26073 0.00000 0.00000 0.00002 0.00002 -1.26071 D5 1.02045 0.00000 0.00000 -0.00008 -0.00008 1.02036 D6 3.09011 0.00000 0.00000 -0.00007 -0.00007 3.09004 D7 2.94552 0.00000 0.00000 0.00002 0.00002 2.94554 D8 -1.05649 0.00000 0.00000 -0.00008 -0.00008 -1.05657 D9 1.01318 0.00000 0.00000 -0.00007 -0.00007 1.01311 D10 -1.30613 0.00000 0.00000 -0.00019 -0.00019 -1.30631 D11 2.95967 0.00000 0.00000 -0.00015 -0.00015 2.95953 D12 0.78169 0.00000 0.00000 -0.00020 -0.00020 0.78150 D13 2.70896 0.00000 0.00000 -0.00011 -0.00011 2.70885 D14 0.69157 0.00000 0.00000 -0.00007 -0.00007 0.69150 D15 -1.48641 0.00000 0.00000 -0.00012 -0.00012 -1.48653 D16 0.69879 0.00000 0.00000 -0.00014 -0.00014 0.69865 D17 -1.31859 0.00000 0.00000 -0.00010 -0.00010 -1.31870 D18 2.78661 0.00000 0.00000 -0.00015 -0.00015 2.78646 D19 -1.12610 0.00000 0.00000 -0.00049 -0.00049 -1.12660 D20 3.07083 0.00000 0.00000 -0.00048 -0.00048 3.07035 D21 0.97148 0.00000 0.00000 -0.00047 -0.00047 0.97101 D22 1.15280 0.00000 0.00000 -0.00054 -0.00054 1.15226 D23 -0.93345 0.00000 0.00000 -0.00053 -0.00053 -0.93398 D24 -3.03280 0.00000 0.00000 -0.00052 -0.00052 -3.03332 D25 3.08913 0.00000 0.00000 -0.00049 -0.00049 3.08864 D26 1.00288 0.00000 0.00000 -0.00048 -0.00048 1.00240 D27 -1.09647 0.00000 0.00000 -0.00047 -0.00047 -1.09694 D28 -1.09537 0.00000 0.00000 -0.00005 -0.00005 -1.09543 D29 3.10836 0.00000 0.00000 -0.00011 -0.00011 3.10824 D30 1.02272 0.00000 0.00000 -0.00007 -0.00007 1.02265 D31 -0.96068 0.00000 0.00000 -0.00001 -0.00001 -0.96069 D32 -3.08746 0.00000 0.00000 -0.00006 -0.00006 -3.08752 D33 1.06818 0.00000 0.00000 0.00000 0.00000 1.06818 D34 1.13659 0.00000 0.00000 -0.00002 -0.00002 1.13657 D35 -0.99020 0.00000 0.00000 -0.00006 -0.00006 -0.99026 D36 -3.11775 0.00000 0.00000 0.00000 0.00000 -3.11775 D37 -3.13930 0.00000 0.00000 -0.00005 -0.00005 -3.13935 D38 1.01710 0.00000 0.00000 -0.00009 -0.00009 1.01701 D39 -1.11045 0.00000 0.00000 -0.00003 -0.00003 -1.11048 D40 1.08752 0.00000 0.00000 -0.00016 -0.00016 1.08737 D41 -1.00587 0.00000 0.00000 -0.00012 -0.00012 -1.00599 D42 -3.11636 0.00000 0.00000 -0.00010 -0.00010 -3.11646 D43 -1.04372 0.00000 0.00000 -0.00019 -0.00019 -1.04391 D44 -3.13711 0.00000 0.00000 -0.00016 -0.00016 -3.13727 D45 1.03558 0.00000 0.00000 -0.00014 -0.00014 1.03545 D46 -3.12483 0.00000 0.00000 -0.00016 -0.00016 -3.12499 D47 1.06496 0.00000 0.00000 -0.00012 -0.00012 1.06484 D48 -1.04553 0.00000 0.00000 -0.00010 -0.00010 -1.04563 D49 -2.91862 0.00000 0.00000 -0.00002 -0.00002 -2.91864 D50 -0.86229 0.00000 0.00000 0.00001 0.00001 -0.86228 D51 1.23846 0.00000 0.00000 -0.00001 -0.00001 1.23845 D52 -1.92764 0.00000 0.00000 -0.00012 -0.00012 -1.92776 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001141 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-9.161838D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0903 -DE/DX = 0.0 ! ! R2 R(2,3) 1.089 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0881 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5171 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5312 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5168 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4898 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0917 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0921 -DE/DX = 0.0 ! ! R10 R(6,9) 1.522 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0928 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5185 -DE/DX = 0.0 ! ! R13 R(9,21) 1.4261 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0898 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0908 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0887 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0871 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0898 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0882 -DE/DX = 0.0 ! ! R20 R(19,20) 1.2957 -DE/DX = 0.0 ! ! R21 R(21,22) 1.4236 -DE/DX = 0.0 ! ! R22 R(22,23) 0.9622 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.9481 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.8143 -DE/DX = 0.0 ! ! A3 A(1,2,5) 111.2273 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.4542 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.7776 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.5659 -DE/DX = 0.0 ! ! A7 A(2,5,6) 113.4893 -DE/DX = 0.0 ! ! A8 A(2,5,15) 112.2462 -DE/DX = 0.0 ! ! A9 A(2,5,19) 107.6984 -DE/DX = 0.0 ! ! A10 A(6,5,15) 113.7454 -DE/DX = 0.0 ! ! A11 A(6,5,19) 100.8292 -DE/DX = 0.0 ! ! A12 A(15,5,19) 107.8646 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.5144 -DE/DX = 0.0 ! ! A14 A(5,6,8) 109.3413 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.9288 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.7953 -DE/DX = 0.0 ! ! A17 A(7,6,9) 106.4975 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.2682 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.0301 -DE/DX = 0.0 ! ! A20 A(6,9,11) 111.5658 -DE/DX = 0.0 ! ! A21 A(6,9,21) 106.1666 -DE/DX = 0.0 ! ! A22 A(10,9,11) 109.5877 -DE/DX = 0.0 ! ! A23 A(10,9,21) 107.6777 -DE/DX = 0.0 ! ! A24 A(11,9,21) 111.6948 -DE/DX = 0.0 ! ! A25 A(9,11,12) 110.2537 -DE/DX = 0.0 ! ! A26 A(9,11,13) 110.5398 -DE/DX = 0.0 ! ! A27 A(9,11,14) 110.6385 -DE/DX = 0.0 ! ! A28 A(12,11,13) 108.4841 -DE/DX = 0.0 ! ! A29 A(12,11,14) 107.7845 -DE/DX = 0.0 ! ! A30 A(13,11,14) 109.0659 -DE/DX = 0.0 ! ! A31 A(5,15,16) 109.3731 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.5404 -DE/DX = 0.0 ! ! A33 A(5,15,18) 110.085 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.6065 -DE/DX = 0.0 ! ! A35 A(16,15,18) 109.3619 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.8452 -DE/DX = 0.0 ! ! A37 A(5,19,20) 113.5182 -DE/DX = 0.0 ! ! A38 A(9,21,22) 108.2226 -DE/DX = 0.0 ! ! A39 A(21,22,23) 101.681 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 48.4192 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) 179.1213 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -62.2956 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -72.2348 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 58.4674 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 177.0504 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 168.7657 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.5322 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 58.0509 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -74.8355 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) 169.5768 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 44.7877 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 155.2119 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 39.6241 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -85.165 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 40.038 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -75.5498 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) 159.6611 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -64.521 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) 175.9457 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 55.6619 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 66.0507 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -53.4827 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -173.7665 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) 176.994 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 57.4607 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -62.8231 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) -62.7603 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) 178.0957 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) 58.5974 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -55.0426 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -176.8985 -DE/DX = 0.0 ! ! D33 D(5,6,9,21) 61.202 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) 65.1215 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) -56.7343 -DE/DX = 0.0 ! ! D36 D(7,6,9,21) -178.6338 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -179.8686 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) 58.2755 -DE/DX = 0.0 ! ! D39 D(8,6,9,21) -63.624 -DE/DX = 0.0 ! ! D40 D(6,9,11,12) 62.3104 -DE/DX = 0.0 ! ! D41 D(6,9,11,13) -57.6322 -DE/DX = 0.0 ! ! D42 D(6,9,11,14) -178.5544 -DE/DX = 0.0 ! ! D43 D(10,9,11,12) -59.8006 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -179.7432 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) 59.3346 -DE/DX = 0.0 ! ! D46 D(21,9,11,12) -179.0397 -DE/DX = 0.0 ! ! D47 D(21,9,11,13) 61.0177 -DE/DX = 0.0 ! ! D48 D(21,9,11,14) -59.9045 -DE/DX = 0.0 ! ! D49 D(6,9,21,22) -167.2245 -DE/DX = 0.0 ! ! D50 D(10,9,21,22) -49.4053 -DE/DX = 0.0 ! ! D51 D(11,9,21,22) 70.9583 -DE/DX = 0.0 ! ! 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SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 4 days 13 hours 41 minutes 0.6 seconds. File lengths (MBytes): RWF= 1470 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 1 07:44:34 2017.