Entering Gaussian System, Link 0=/kemi/kmacke/programs/G09D/g09/g09 Initial command: /kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/1959185/Gau-20916.inp" -scrdir="/scratch/1959185/" Entering Link 1 = /kemi/kmacke/programs/G09D/g09/l1.exe PID= 20927. 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-Oct-2015 ****************************************** %mem=2gb %nprocshared=2 Will use up to 2 processors via shared memory. ---------------------------------------------------- # opt=verytight int=ultrafine freq m062x/aug-cc-pvtz ---------------------------------------------------- 1/7=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=-55,75=-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; 1/7=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=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=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; ------------------ Titlecard required ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0 -0.75455 -1.01288 -0.91618 O 0 -2.22726 -0.21286 -0.21518 C 0 -2.24456 1.16712 -0.52265 C 0 -2.9095 -0.5173 0.98025 H 0 -1.65893 1.3041 -1.43156 H 0 -3.27542 1.51197 -0.67844 H 0 -1.78568 1.74965 0.2887 H 0 -2.81772 -1.59161 1.14659 H 0 -3.97169 -0.25067 0.89853 H 0 -2.46918 0.02142 1.83095 O 0 0.15494 -1.14252 -1.25198 O 0 0.70751 0.14713 -1.00384 C 0 1.54878 0.09103 0.15957 C 0 2.67352 -0.91571 -0.05979 H 0 3.3628 -0.90392 0.79036 H 0 2.26682 -1.92303 -0.17092 H 0 3.22874 -0.66237 -0.96744 C 0 2.08859 1.51484 0.24516 H 0 1.26817 2.22944 0.36341 H 0 2.75954 1.60783 1.10388 H 0 2.64249 1.76612 -0.6634 C 0 0.71795 -0.25238 1.39381 H 0 1.34392 -0.2297 2.29119 H 0 -0.09137 0.47567 1.5149 H 0 0.2825 -1.25138 1.30279 Add virtual bond connecting atoms O2 and H1 Dist= 3.43D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8167 estimate D2E/DX2 ! ! R2 R(1,11) 0.9781 estimate D2E/DX2 ! ! R3 R(2,3) 1.4139 estimate D2E/DX2 ! ! R4 R(2,4) 1.4097 estimate D2E/DX2 ! ! R5 R(3,5) 1.0899 estimate D2E/DX2 ! ! R6 R(3,6) 1.0981 estimate D2E/DX2 ! ! R7 R(3,7) 1.0992 estimate D2E/DX2 ! ! R8 R(4,8) 1.091 estimate D2E/DX2 ! ! R9 R(4,9) 1.0982 estimate D2E/DX2 ! ! R10 R(4,10) 1.099 estimate D2E/DX2 ! ! R11 R(11,12) 1.4248 estimate D2E/DX2 ! ! R12 R(12,13) 1.4368 estimate D2E/DX2 ! ! R13 R(13,14) 1.5253 estimate D2E/DX2 ! ! R14 R(13,18) 1.5251 estimate D2E/DX2 ! ! R15 R(13,22) 1.527 estimate D2E/DX2 ! ! R16 R(14,15) 1.0945 estimate D2E/DX2 ! ! R17 R(14,16) 1.092 estimate D2E/DX2 ! ! R18 R(14,17) 1.0937 estimate D2E/DX2 ! ! R19 R(18,19) 1.0944 estimate D2E/DX2 ! ! R20 R(18,20) 1.0937 estimate D2E/DX2 ! ! R21 R(18,21) 1.0934 estimate D2E/DX2 ! ! R22 R(22,23) 1.0944 estimate D2E/DX2 ! ! R23 R(22,24) 1.0953 estimate D2E/DX2 ! ! R24 R(22,25) 1.0936 estimate D2E/DX2 ! ! A1 A(2,1,11) 160.8408 estimate D2E/DX2 ! ! A2 A(1,2,3) 110.8435 estimate D2E/DX2 ! ! A3 A(1,2,4) 128.642 estimate D2E/DX2 ! ! A4 A(3,2,4) 112.9091 estimate D2E/DX2 ! ! A5 A(2,3,5) 107.3043 estimate D2E/DX2 ! ! A6 A(2,3,6) 110.4162 estimate D2E/DX2 ! ! A7 A(2,3,7) 110.5866 estimate D2E/DX2 ! ! A8 A(5,3,6) 110.2819 estimate D2E/DX2 ! ! A9 A(5,3,7) 108.9438 estimate D2E/DX2 ! ! A10 A(6,3,7) 109.2803 estimate D2E/DX2 ! ! A11 A(2,4,8) 107.5328 estimate D2E/DX2 ! ! A12 A(2,4,9) 110.6446 estimate D2E/DX2 ! ! A13 A(2,4,10) 110.8946 estimate D2E/DX2 ! ! A14 A(8,4,9) 109.3783 estimate D2E/DX2 ! ! A15 A(8,4,10) 109.3275 estimate D2E/DX2 ! ! A16 A(9,4,10) 109.0329 estimate D2E/DX2 ! ! A17 A(1,11,12) 100.4191 estimate D2E/DX2 ! ! A18 A(11,12,13) 109.4356 estimate D2E/DX2 ! ! A19 A(12,13,14) 109.942 estimate D2E/DX2 ! ! A20 A(12,13,18) 102.4879 estimate D2E/DX2 ! ! A21 A(12,13,22) 110.1631 estimate D2E/DX2 ! ! A22 A(14,13,18) 111.2999 estimate D2E/DX2 ! ! A23 A(14,13,22) 111.6552 estimate D2E/DX2 ! ! A24 A(18,13,22) 110.9274 estimate D2E/DX2 ! ! A25 A(13,14,15) 110.2152 estimate D2E/DX2 ! ! A26 A(13,14,16) 110.4166 estimate D2E/DX2 ! ! A27 A(13,14,17) 109.9245 estimate D2E/DX2 ! ! A28 A(15,14,16) 108.8756 estimate D2E/DX2 ! ! A29 A(15,14,17) 108.8077 estimate D2E/DX2 ! ! A30 A(16,14,17) 108.5588 estimate D2E/DX2 ! ! A31 A(13,18,19) 110.5071 estimate D2E/DX2 ! ! A32 A(13,18,20) 109.9117 estimate D2E/DX2 ! ! A33 A(13,18,21) 110.318 estimate D2E/DX2 ! ! A34 A(19,18,20) 108.6345 estimate D2E/DX2 ! ! A35 A(19,18,21) 108.6319 estimate D2E/DX2 ! ! A36 A(20,18,21) 108.7911 estimate D2E/DX2 ! ! A37 A(13,22,23) 110.2987 estimate D2E/DX2 ! ! A38 A(13,22,24) 109.9933 estimate D2E/DX2 ! ! A39 A(13,22,25) 110.7834 estimate D2E/DX2 ! ! A40 A(23,22,24) 108.5545 estimate D2E/DX2 ! ! A41 A(23,22,25) 108.3577 estimate D2E/DX2 ! ! A42 A(24,22,25) 108.796 estimate D2E/DX2 ! ! D1 D(11,1,2,3) 28.3093 estimate D2E/DX2 ! ! D2 D(11,1,2,4) -118.5867 estimate D2E/DX2 ! ! D3 D(2,1,11,12) 3.2955 estimate D2E/DX2 ! ! D4 D(1,2,3,5) 25.1186 estimate D2E/DX2 ! ! D5 D(1,2,3,6) 145.3419 estimate D2E/DX2 ! ! D6 D(1,2,3,7) -93.5829 estimate D2E/DX2 ! ! D7 D(4,2,3,5) 177.5303 estimate D2E/DX2 ! ! D8 D(4,2,3,6) -62.2464 estimate D2E/DX2 ! ! D9 D(4,2,3,7) 58.8288 estimate D2E/DX2 ! ! D10 D(1,2,4,8) -32.0688 estimate D2E/DX2 ! ! D11 D(1,2,4,9) -151.4669 estimate D2E/DX2 ! ! D12 D(1,2,4,10) 87.4119 estimate D2E/DX2 ! ! D13 D(3,2,4,8) -178.4182 estimate D2E/DX2 ! ! D14 D(3,2,4,9) 62.1836 estimate D2E/DX2 ! ! D15 D(3,2,4,10) -58.9376 estimate D2E/DX2 ! ! D16 D(1,11,12,13) 103.178 estimate D2E/DX2 ! ! D17 D(11,12,13,14) 59.4965 estimate D2E/DX2 ! ! D18 D(11,12,13,18) 177.93 estimate D2E/DX2 ! ! D19 D(11,12,13,22) -63.9676 estimate D2E/DX2 ! ! D20 D(12,13,14,15) 175.4733 estimate D2E/DX2 ! ! D21 D(12,13,14,16) -64.2004 estimate D2E/DX2 ! ! D22 D(12,13,14,17) 55.5457 estimate D2E/DX2 ! ! D23 D(18,13,14,15) 62.6216 estimate D2E/DX2 ! ! D24 D(18,13,14,16) -177.0522 estimate D2E/DX2 ! ! D25 D(18,13,14,17) -57.306 estimate D2E/DX2 ! ! D26 D(22,13,14,15) -61.9395 estimate D2E/DX2 ! ! D27 D(22,13,14,16) 58.3867 estimate D2E/DX2 ! ! D28 D(22,13,14,17) 178.1329 estimate D2E/DX2 ! ! D29 D(12,13,18,19) 60.328 estimate D2E/DX2 ! ! D30 D(12,13,18,20) -179.783 estimate D2E/DX2 ! ! D31 D(12,13,18,21) -59.8193 estimate D2E/DX2 ! ! D32 D(14,13,18,19) 177.7985 estimate D2E/DX2 ! ! D33 D(14,13,18,20) -62.3125 estimate D2E/DX2 ! ! D34 D(14,13,18,21) 57.6512 estimate D2E/DX2 ! ! D35 D(22,13,18,19) -57.2318 estimate D2E/DX2 ! ! D36 D(22,13,18,20) 62.6573 estimate D2E/DX2 ! ! D37 D(22,13,18,21) -177.3791 estimate D2E/DX2 ! ! D38 D(12,13,22,23) -176.2072 estimate D2E/DX2 ! ! D39 D(12,13,22,24) -56.4971 estimate D2E/DX2 ! ! D40 D(12,13,22,25) 63.822 estimate D2E/DX2 ! ! D41 D(14,13,22,23) 61.3322 estimate D2E/DX2 ! ! D42 D(14,13,22,24) -178.9576 estimate D2E/DX2 ! ! D43 D(14,13,22,25) -58.6386 estimate D2E/DX2 ! ! D44 D(18,13,22,23) -63.4369 estimate D2E/DX2 ! ! D45 D(18,13,22,24) 56.2733 estimate D2E/DX2 ! ! D46 D(18,13,22,25) 176.5924 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 122 maximum allowed number of steps= 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.754551 -1.012885 -0.916177 2 8 0 -2.227255 -0.212858 -0.215181 3 6 0 -2.244559 1.167115 -0.522654 4 6 0 -2.909504 -0.517303 0.980246 5 1 0 -1.658933 1.304098 -1.431559 6 1 0 -3.275425 1.511967 -0.678445 7 1 0 -1.785681 1.749654 0.288696 8 1 0 -2.817722 -1.591609 1.146590 9 1 0 -3.971687 -0.250669 0.898526 10 1 0 -2.469179 0.021416 1.830952 11 8 0 0.154939 -1.142523 -1.251981 12 8 0 0.707508 0.147133 -1.003838 13 6 0 1.548782 0.091028 0.159567 14 6 0 2.673521 -0.915705 -0.059795 15 1 0 3.362798 -0.903921 0.790358 16 1 0 2.266823 -1.923034 -0.170922 17 1 0 3.228743 -0.662366 -0.967439 18 6 0 2.088589 1.514837 0.245162 19 1 0 1.268174 2.229444 0.363405 20 1 0 2.759538 1.607826 1.103880 21 1 0 2.642487 1.766115 -0.663401 22 6 0 0.717945 -0.252385 1.393811 23 1 0 1.343917 -0.229697 2.291187 24 1 0 -0.091372 0.475670 1.514903 25 1 0 0.282500 -1.251380 1.302795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.816672 0.000000 3 C 2.669716 1.413919 0.000000 4 C 2.913047 1.409679 2.353323 0.000000 5 H 2.540066 2.025764 1.089875 3.270815 0.000000 6 H 3.575780 2.070820 1.098125 2.646335 1.795393 7 H 3.185368 2.073725 1.099186 2.623036 1.781533 8 H 2.974325 2.025840 3.274974 1.090976 4.046575 9 H 3.771483 2.069980 2.648176 1.098182 3.632551 10 H 3.399477 2.073662 2.627270 1.099003 3.598020 11 O 0.978132 2.759362 3.409389 3.842466 3.050956 12 O 1.868407 3.060132 3.160159 4.178617 2.668625 13 C 2.771496 3.806736 4.001602 4.573827 3.780562 14 C 3.534758 4.953357 5.360960 5.693029 5.057611 15 H 4.458329 5.721658 6.120102 6.287075 5.918619 16 H 3.242295 4.808680 5.479535 5.485949 5.235948 17 H 3.999015 5.525927 5.788080 6.441475 5.288834 18 C 3.977629 4.671548 4.414366 5.445262 4.110928 19 H 4.030068 4.303212 3.775306 5.037669 3.556138 20 H 4.826756 5.470185 5.280230 6.055535 5.103292 21 H 4.396203 5.275569 4.925630 6.224161 4.393830 22 C 2.843001 3.356281 3.803190 3.660547 4.006857 23 H 3.912050 4.362962 4.769271 4.460143 5.022795 24 H 2.926731 2.833595 3.044003 3.035412 3.438776 25 H 2.460933 3.111535 3.945556 3.291170 4.216197 6 7 8 9 10 6 H 0.000000 7 H 1.791980 0.000000 8 H 3.629385 3.600713 0.000000 9 H 2.465462 3.025195 1.786419 0.000000 10 H 3.028011 2.415064 1.786528 1.789128 0.000000 11 O 4.375232 3.808461 3.845977 4.738051 4.212508 12 O 4.222844 3.233374 4.480493 5.066765 4.259481 13 C 5.098460 3.726440 4.782451 5.580178 4.352285 14 C 6.454942 5.206733 5.662682 6.746810 5.558820 15 H 7.215255 5.813773 6.228856 7.364313 5.995919 16 H 6.540132 5.488413 5.262916 6.546719 5.497099 17 H 6.864069 5.704398 6.472430 7.449665 6.384737 18 C 5.442950 3.881624 5.876604 6.345931 5.051562 19 H 4.716409 3.092218 5.648750 5.821809 4.582237 20 H 6.293381 4.619919 6.429933 6.986098 5.512242 21 H 5.923385 4.529396 6.660651 7.089029 5.949361 22 C 4.832617 3.390808 3.788876 4.715714 3.228594 23 H 5.761113 4.209772 4.525942 5.495051 3.848970 24 H 4.002859 2.448939 3.441262 3.995539 2.441352 25 H 4.921405 3.783117 3.122744 4.388959 3.077449 11 12 13 14 15 11 O 0.000000 12 O 1.424823 0.000000 13 C 2.336003 1.436801 0.000000 14 C 2.795713 2.426118 1.525343 0.000000 15 H 3.810307 3.372598 2.162979 1.094532 0.000000 16 H 2.497587 2.722279 2.163620 1.092000 1.778711 17 H 3.124066 2.648252 2.158706 1.093741 1.779373 18 C 3.611371 2.310411 1.525106 2.518468 2.787694 19 H 3.901144 2.553374 2.166360 3.470744 3.793114 20 H 4.460766 3.284345 2.158317 2.780242 2.602132 21 H 3.872273 2.545809 2.163188 2.749084 3.124317 22 C 2.847725 2.430729 1.526952 2.525320 2.789965 23 H 3.847201 3.377011 2.165326 2.786677 2.604409 24 H 3.214789 2.662743 2.162173 3.472785 3.789397 25 H 2.560273 2.730755 2.170830 2.772420 3.141904 16 17 18 19 20 16 H 0.000000 17 H 1.774546 0.000000 18 C 3.467542 2.740540 0.000000 19 H 4.304170 3.738655 1.094407 0.000000 20 H 3.786140 3.108743 1.093717 1.777324 0.000000 21 H 3.740786 2.516675 1.093358 1.777003 1.778212 22 C 2.763781 3.470979 2.514186 2.742985 2.777147 23 H 3.127479 3.789249 2.790009 3.125613 2.605795 24 H 3.762562 4.298873 2.728432 2.500008 3.094900 25 H 2.561347 3.765800 3.468790 3.737666 3.788185 21 22 23 24 25 21 H 0.000000 22 C 3.465592 0.000000 23 H 3.794619 1.094367 0.000000 24 H 3.726157 1.095318 1.777699 0.000000 25 H 4.305897 1.093567 1.774081 1.779740 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.731569 -1.167201 -0.738284 2 8 0 -2.227952 -0.271893 -0.228815 3 6 0 -2.247960 1.029644 -0.780871 4 6 0 -2.938390 -0.363982 0.985267 5 1 0 -1.640199 1.007544 -1.685286 6 1 0 -3.277098 1.328102 -1.021028 7 1 0 -1.814625 1.754571 -0.077372 8 1 0 -2.842650 -1.389443 1.345116 9 1 0 -4.000138 -0.129471 0.831321 10 1 0 -2.524276 0.324722 1.734935 11 8 0 0.187237 -1.344169 -1.023275 12 8 0 0.723285 -0.024251 -0.999063 13 6 0 1.534732 0.140754 0.175129 14 6 0 2.672466 -0.875211 0.168246 15 1 0 3.339514 -0.701811 1.018529 16 1 0 2.276534 -1.890953 0.231238 17 1 0 3.248906 -0.783017 -0.756680 18 6 0 2.061175 1.563131 0.014974 19 1 0 1.232509 2.277262 -0.017507 20 1 0 2.709055 1.817718 0.858568 21 1 0 2.636331 1.653115 -0.910515 22 6 0 0.675061 0.015527 1.430863 23 1 0 1.277527 0.207397 2.324092 24 1 0 -0.142689 0.743533 1.399020 25 1 0 0.249810 -0.988743 1.511435 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4006691 0.8219082 0.8056098 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 527.6413449834 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.77D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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(RM062X) = -463.816025891 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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) 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) (A) (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 1-A. Alpha occ. eigenvalues -- -19.66459 -19.65075 -19.65042 -10.59376 -10.59190 Alpha occ. eigenvalues -- -10.58786 -10.52623 -10.52466 -10.51621 -1.23719 Alpha occ. eigenvalues -- -1.18012 -1.01224 -0.87429 -0.83265 -0.78296 Alpha occ. eigenvalues -- -0.77964 -0.74336 -0.63974 -0.59703 -0.56970 Alpha occ. eigenvalues -- -0.56328 -0.55571 -0.54655 -0.53296 -0.50610 Alpha occ. eigenvalues -- -0.47983 -0.47451 -0.45484 -0.45182 -0.44662 Alpha occ. eigenvalues -- -0.43844 -0.42705 -0.42012 -0.40053 -0.38787 Alpha occ. eigenvalues -- -0.35520 -0.35268 -0.32848 Alpha virt. eigenvalues -- -0.00966 0.00189 0.00421 0.01019 0.01947 Alpha virt. eigenvalues -- 0.02027 0.02395 0.02916 0.03088 0.04143 Alpha virt. eigenvalues -- 0.04324 0.04791 0.04874 0.05366 0.06139 Alpha virt. eigenvalues -- 0.06524 0.07790 0.07841 0.08368 0.08496 Alpha virt. eigenvalues -- 0.08739 0.09049 0.09317 0.09728 0.09838 Alpha virt. eigenvalues -- 0.10254 0.10453 0.10722 0.10986 0.11171 Alpha virt. eigenvalues -- 0.11879 0.12096 0.12375 0.12990 0.13171 Alpha virt. eigenvalues -- 0.13838 0.13947 0.14310 0.14754 0.15010 Alpha virt. eigenvalues -- 0.15705 0.16360 0.16758 0.16983 0.17368 Alpha virt. eigenvalues -- 0.17822 0.18364 0.18986 0.19557 0.19936 Alpha virt. eigenvalues -- 0.20825 0.21091 0.21335 0.21958 0.22211 Alpha virt. eigenvalues -- 0.22791 0.23615 0.24098 0.24363 0.25077 Alpha virt. eigenvalues -- 0.25188 0.25413 0.25534 0.26117 0.27050 Alpha virt. eigenvalues -- 0.27326 0.27487 0.27877 0.28024 0.28226 Alpha virt. eigenvalues -- 0.28809 0.29235 0.29500 0.29597 0.30226 Alpha virt. eigenvalues -- 0.30261 0.31089 0.31282 0.31431 0.31821 Alpha virt. eigenvalues -- 0.32546 0.32773 0.32995 0.33425 0.33690 Alpha virt. eigenvalues -- 0.34109 0.34418 0.34688 0.34861 0.35368 Alpha virt. eigenvalues -- 0.36071 0.36294 0.36330 0.36586 0.37312 Alpha virt. eigenvalues -- 0.37845 0.38251 0.38378 0.38792 0.39233 Alpha virt. eigenvalues -- 0.39326 0.39943 0.40165 0.40688 0.41145 Alpha virt. eigenvalues -- 0.41255 0.41714 0.41822 0.42560 0.42942 Alpha virt. eigenvalues -- 0.43521 0.43740 0.44246 0.44704 0.45076 Alpha virt. eigenvalues -- 0.45701 0.45972 0.46183 0.46685 0.46963 Alpha virt. eigenvalues -- 0.47413 0.47850 0.48379 0.48714 0.48742 Alpha virt. eigenvalues -- 0.49378 0.50195 0.50640 0.50817 0.51451 Alpha virt. eigenvalues -- 0.51732 0.52254 0.52719 0.52993 0.54032 Alpha virt. eigenvalues -- 0.54494 0.55019 0.55391 0.56111 0.56461 Alpha virt. eigenvalues -- 0.57045 0.57420 0.57821 0.58538 0.59349 Alpha virt. eigenvalues -- 0.59554 0.60443 0.60560 0.61775 0.62994 Alpha virt. eigenvalues -- 0.63381 0.64290 0.64568 0.65418 0.66629 Alpha virt. eigenvalues -- 0.66883 0.68019 0.68254 0.68684 0.68949 Alpha virt. eigenvalues -- 0.69643 0.70346 0.70955 0.71251 0.71713 Alpha virt. eigenvalues -- 0.72047 0.72581 0.72984 0.73683 0.74069 Alpha virt. eigenvalues -- 0.74181 0.75199 0.75792 0.76489 0.77098 Alpha virt. eigenvalues -- 0.77625 0.77954 0.78612 0.78797 0.79361 Alpha virt. eigenvalues -- 0.79403 0.80522 0.80738 0.81301 0.81798 Alpha virt. eigenvalues -- 0.82565 0.82917 0.83859 0.84467 0.85148 Alpha virt. eigenvalues -- 0.85474 0.85515 0.86684 0.87133 0.87570 Alpha virt. eigenvalues -- 0.87710 0.88144 0.88386 0.89039 0.89113 Alpha virt. eigenvalues -- 0.90002 0.90235 0.90771 0.91603 0.92097 Alpha virt. eigenvalues -- 0.92626 0.92786 0.93638 0.94520 0.94705 Alpha virt. eigenvalues -- 0.95322 0.95898 0.96720 0.96972 0.97536 Alpha virt. eigenvalues -- 0.97865 0.99011 0.99806 1.00303 1.01116 Alpha virt. eigenvalues -- 1.01734 1.02183 1.02553 1.02822 1.03359 Alpha virt. eigenvalues -- 1.04466 1.04806 1.05038 1.06036 1.06121 Alpha virt. eigenvalues -- 1.07089 1.07502 1.07753 1.09195 1.09764 Alpha virt. eigenvalues -- 1.10014 1.10248 1.10578 1.10959 1.11650 Alpha virt. eigenvalues -- 1.12116 1.12943 1.13091 1.13976 1.14919 Alpha virt. eigenvalues -- 1.15467 1.15937 1.16497 1.16801 1.17504 Alpha virt. eigenvalues -- 1.18198 1.18645 1.18840 1.19749 1.20372 Alpha virt. eigenvalues -- 1.20647 1.21639 1.22787 1.23439 1.24032 Alpha virt. eigenvalues -- 1.24584 1.25284 1.25931 1.27101 1.27650 Alpha virt. eigenvalues -- 1.28746 1.29365 1.30047 1.30448 1.30698 Alpha virt. eigenvalues -- 1.31603 1.31764 1.33811 1.34553 1.34697 Alpha virt. eigenvalues -- 1.34988 1.35866 1.35987 1.36599 1.37723 Alpha virt. eigenvalues -- 1.37997 1.38716 1.39229 1.39934 1.40058 Alpha virt. eigenvalues -- 1.41146 1.41688 1.42198 1.42664 1.43800 Alpha virt. eigenvalues -- 1.43906 1.44445 1.46033 1.46584 1.47147 Alpha virt. eigenvalues -- 1.47952 1.48301 1.49796 1.49897 1.50493 Alpha virt. eigenvalues -- 1.50757 1.51233 1.51958 1.52390 1.53217 Alpha virt. eigenvalues -- 1.54238 1.54616 1.55000 1.55333 1.55731 Alpha virt. eigenvalues -- 1.56244 1.56852 1.57651 1.57836 1.58655 Alpha virt. eigenvalues -- 1.58909 1.59114 1.59750 1.59914 1.61056 Alpha virt. eigenvalues -- 1.61633 1.62154 1.62496 1.62890 1.63577 Alpha virt. eigenvalues -- 1.64400 1.65350 1.65867 1.66457 1.67048 Alpha virt. eigenvalues -- 1.67501 1.68331 1.68855 1.70259 1.70987 Alpha virt. eigenvalues -- 1.71441 1.71849 1.73282 1.73337 1.74267 Alpha virt. eigenvalues -- 1.75089 1.75850 1.76416 1.77044 1.78229 Alpha virt. eigenvalues -- 1.78744 1.79632 1.79729 1.80096 1.81866 Alpha virt. eigenvalues -- 1.82001 1.82663 1.83133 1.83959 1.85246 Alpha virt. eigenvalues -- 1.86533 1.87586 1.87766 1.89437 1.90163 Alpha virt. eigenvalues -- 1.91136 1.92132 1.92771 1.93407 1.94479 Alpha virt. eigenvalues -- 1.95026 1.95897 1.96944 1.97658 1.97817 Alpha virt. eigenvalues -- 1.98800 1.99813 2.00247 2.00853 2.01509 Alpha virt. eigenvalues -- 2.02002 2.03716 2.04415 2.05000 2.05549 Alpha virt. eigenvalues -- 2.06660 2.07275 2.09132 2.09238 2.10246 Alpha virt. eigenvalues -- 2.11135 2.11746 2.12178 2.13053 2.13755 Alpha virt. eigenvalues -- 2.14796 2.15357 2.16624 2.16835 2.17688 Alpha virt. eigenvalues -- 2.18936 2.19097 2.20398 2.21312 2.23297 Alpha virt. eigenvalues -- 2.23761 2.26239 2.26749 2.29312 2.30516 Alpha virt. eigenvalues -- 2.31972 2.32544 2.33289 2.35205 2.35498 Alpha virt. eigenvalues -- 2.37170 2.37547 2.39684 2.40908 2.44095 Alpha virt. eigenvalues -- 2.45066 2.46669 2.47388 2.48540 2.51229 Alpha virt. eigenvalues -- 2.51785 2.53971 2.55596 2.57832 2.58460 Alpha virt. eigenvalues -- 2.60735 2.62905 2.63648 2.64256 2.65554 Alpha virt. eigenvalues -- 2.67431 2.67893 2.70819 2.74916 2.76848 Alpha virt. eigenvalues -- 2.77066 2.78943 2.81166 2.82209 2.84995 Alpha virt. eigenvalues -- 2.86624 2.88410 2.90065 2.90292 2.93073 Alpha virt. eigenvalues -- 2.94975 2.96551 2.97799 3.00664 3.02361 Alpha virt. eigenvalues -- 3.03872 3.06465 3.09068 3.10601 3.12140 Alpha virt. eigenvalues -- 3.13049 3.13765 3.18546 3.18844 3.19979 Alpha virt. eigenvalues -- 3.21620 3.23249 3.24041 3.25031 3.25770 Alpha virt. eigenvalues -- 3.26239 3.27160 3.28401 3.30297 3.32449 Alpha virt. eigenvalues -- 3.33340 3.34022 3.34332 3.36695 3.36980 Alpha virt. eigenvalues -- 3.38052 3.39041 3.40207 3.42334 3.43014 Alpha virt. eigenvalues -- 3.43565 3.45399 3.45477 3.46498 3.47874 Alpha virt. eigenvalues -- 3.49002 3.49120 3.49684 3.51192 3.51405 Alpha virt. eigenvalues -- 3.52075 3.52868 3.53354 3.54015 3.54223 Alpha virt. eigenvalues -- 3.55903 3.56720 3.57433 3.58152 3.58616 Alpha virt. eigenvalues -- 3.58949 3.60267 3.61199 3.62102 3.62342 Alpha virt. eigenvalues -- 3.63758 3.64590 3.65072 3.66051 3.66714 Alpha virt. eigenvalues -- 3.68139 3.68579 3.69103 3.69846 3.70348 Alpha virt. eigenvalues -- 3.72164 3.73797 3.74577 3.76870 3.77648 Alpha virt. eigenvalues -- 3.78195 3.79674 3.80304 3.81438 3.81764 Alpha virt. eigenvalues -- 3.82992 3.83947 3.84239 3.84896 3.86942 Alpha virt. eigenvalues -- 3.87281 3.88066 3.89203 3.89381 3.90672 Alpha virt. eigenvalues -- 3.91912 3.92251 3.93031 3.94061 3.94907 Alpha virt. eigenvalues -- 3.95594 3.95829 3.96321 3.97594 3.99784 Alpha virt. eigenvalues -- 4.00588 4.01670 4.02763 4.02948 4.04421 Alpha virt. eigenvalues -- 4.06931 4.07192 4.07527 4.09259 4.10864 Alpha virt. eigenvalues -- 4.11213 4.12126 4.13576 4.14458 4.16069 Alpha virt. eigenvalues -- 4.16962 4.18557 4.20146 4.22295 4.24201 Alpha virt. eigenvalues -- 4.24929 4.25508 4.27399 4.27660 4.28054 Alpha virt. eigenvalues -- 4.30667 4.31269 4.32203 4.34123 4.34531 Alpha virt. eigenvalues -- 4.35308 4.35826 4.37695 4.38453 4.42414 Alpha virt. eigenvalues -- 4.43347 4.44382 4.45277 4.46746 4.47557 Alpha virt. eigenvalues -- 4.48699 4.49902 4.50493 4.51155 4.53347 Alpha virt. eigenvalues -- 4.53661 4.53962 4.54650 4.55785 4.56211 Alpha virt. eigenvalues -- 4.57226 4.58492 4.59384 4.62563 4.63634 Alpha virt. eigenvalues -- 4.65018 4.65246 4.66051 4.67371 4.68871 Alpha virt. eigenvalues -- 4.69852 4.71503 4.72144 4.73266 4.73731 Alpha virt. eigenvalues -- 4.75824 4.76776 4.78133 4.79023 4.81439 Alpha virt. eigenvalues -- 4.82142 4.86205 4.87168 4.87238 4.87873 Alpha virt. eigenvalues -- 4.89423 4.90650 4.92485 4.92706 4.93817 Alpha virt. eigenvalues -- 4.95776 4.97048 4.97834 4.98806 4.98995 Alpha virt. eigenvalues -- 4.99573 5.01698 5.02758 5.04015 5.04998 Alpha virt. eigenvalues -- 5.05721 5.08169 5.10418 5.12510 5.13504 Alpha virt. eigenvalues -- 5.14586 5.16125 5.17284 5.18160 5.19234 Alpha virt. eigenvalues -- 5.20153 5.21368 5.23535 5.26216 5.27585 Alpha virt. eigenvalues -- 5.28310 5.30973 5.31651 5.32328 5.33073 Alpha virt. eigenvalues -- 5.34750 5.37103 5.37810 5.40084 5.41300 Alpha virt. eigenvalues -- 5.43015 5.44000 5.45331 5.48345 5.49768 Alpha virt. eigenvalues -- 5.50646 5.58332 5.64349 5.65470 5.65900 Alpha virt. eigenvalues -- 5.67002 5.67099 5.68420 5.69082 5.69973 Alpha virt. eigenvalues -- 5.72329 5.74944 5.75880 5.81958 5.83371 Alpha virt. eigenvalues -- 5.86052 5.88633 5.89916 5.90982 5.93070 Alpha virt. eigenvalues -- 6.00265 6.11628 6.16032 6.17717 6.27022 Alpha virt. eigenvalues -- 6.28360 6.35274 6.37260 6.37918 6.38086 Alpha virt. eigenvalues -- 6.40628 6.42063 6.43674 6.46377 6.49468 Alpha virt. eigenvalues -- 6.54608 6.56266 6.57924 6.64322 6.67047 Alpha virt. eigenvalues -- 6.71556 6.72176 6.77721 6.78377 6.80357 Alpha virt. eigenvalues -- 6.85748 6.90176 6.93366 6.95235 6.99523 Alpha virt. eigenvalues -- 7.01244 7.02765 7.07014 7.12717 7.13849 Alpha virt. eigenvalues -- 7.17522 7.20623 7.24935 7.27533 7.32663 Alpha virt. eigenvalues -- 7.38235 7.41601 7.46518 7.60078 7.70898 Alpha virt. eigenvalues -- 7.74229 7.79507 7.85283 8.20193 8.39159 Alpha virt. eigenvalues -- 15.33519 15.98893 16.27887 17.36891 17.47592 Alpha virt. eigenvalues -- 17.78017 17.82797 18.01372 19.39238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.470140 -0.039823 -0.004317 -0.007616 -0.002294 0.000761 2 O -0.039823 8.311571 0.039463 0.018615 -0.007380 -0.051268 3 C -0.004317 0.039463 5.754746 0.025853 0.316515 0.442281 4 C -0.007616 0.018615 0.025853 5.707990 0.002908 0.005696 5 H -0.002294 -0.007380 0.316515 0.002908 0.287838 -0.021508 6 H 0.000761 -0.051268 0.442281 0.005696 -0.021508 0.432760 7 H -0.004692 0.011011 0.342623 -0.025428 0.004036 -0.014128 8 H 0.005087 -0.018042 0.001758 0.371328 0.003530 -0.000158 9 H -0.002341 -0.051484 0.008456 0.451081 0.000632 -0.005834 10 H -0.000785 -0.000061 -0.029384 0.353498 -0.002860 -0.000960 11 O 0.104600 -0.092163 0.008978 0.004248 0.012807 -0.002261 12 O 0.044944 0.004220 -0.020598 0.002791 0.009759 -0.004365 13 C -0.037709 -0.055727 -0.003432 -0.000788 -0.000565 -0.001445 14 C -0.006888 0.002495 0.001085 -0.000572 -0.000474 -0.000001 15 H -0.000183 0.000164 0.000436 -0.000027 0.000179 -0.000028 16 H -0.000445 -0.000215 0.000276 0.000218 -0.000019 0.000078 17 H -0.000653 0.000841 0.000015 -0.000171 -0.000098 0.000010 18 C 0.008427 0.010485 -0.003699 -0.000614 -0.002562 0.000008 19 H 0.000724 0.002726 0.003532 -0.000557 -0.000516 0.000608 20 H 0.000323 0.000519 -0.000957 0.000211 -0.000526 -0.000031 21 H 0.000731 -0.000496 -0.001081 0.000258 0.000377 -0.000049 22 C 0.021543 0.007398 -0.022197 -0.003862 -0.001569 -0.000862 23 H 0.007425 0.005772 -0.000781 -0.001758 -0.000001 -0.000105 24 H -0.004397 -0.007234 0.013280 -0.011076 0.010008 -0.000096 25 H -0.017887 0.008624 -0.005660 0.007599 -0.002832 -0.000766 7 8 9 10 11 12 1 H -0.004692 0.005087 -0.002341 -0.000785 0.104600 0.044944 2 O 0.011011 -0.018042 -0.051484 -0.000061 -0.092163 0.004220 3 C 0.342623 0.001758 0.008456 -0.029384 0.008978 -0.020598 4 C -0.025428 0.371328 0.451081 0.353498 0.004248 0.002791 5 H 0.004036 0.003530 0.000632 -0.002860 0.012807 0.009759 6 H -0.014128 -0.000158 -0.005834 -0.000960 -0.002261 -0.004365 7 H 0.384131 -0.002194 -0.000717 -0.011073 0.000597 -0.001179 8 H -0.002194 0.285579 0.001875 0.007440 0.002541 -0.000467 9 H -0.000717 0.001875 0.381646 -0.004584 0.000015 -0.000315 10 H -0.011073 0.007440 -0.004584 0.350430 -0.000135 0.000760 11 O 0.000597 0.002541 0.000015 -0.000135 8.788690 -0.155510 12 O -0.001179 -0.000467 -0.000315 0.000760 -0.155510 8.862198 13 C 0.002775 0.003762 0.000949 -0.001096 -0.019385 -0.375944 14 C 0.000688 -0.000518 -0.000152 0.000889 -0.037910 -0.012763 15 H 0.000007 0.000102 0.000003 -0.000041 -0.004228 0.004175 16 H -0.000169 0.000039 0.000054 0.000174 -0.010731 0.008432 17 H -0.000082 -0.000054 -0.000049 0.000073 0.006292 0.011375 18 C -0.000817 -0.000530 -0.000139 0.000795 0.015621 0.049770 19 H 0.001375 -0.000022 -0.000099 0.000102 0.002360 0.012370 20 H -0.000290 -0.000005 0.000008 0.000087 0.001160 -0.005018 21 H -0.000598 -0.000036 0.000057 -0.000007 -0.001803 0.027803 22 C -0.010461 -0.001886 0.000243 -0.006054 -0.004664 0.058902 23 H 0.000026 -0.000602 -0.000164 -0.000572 0.012555 0.014048 24 H -0.008946 0.004744 -0.001643 -0.010200 -0.021672 0.003564 25 H -0.002077 -0.004871 0.001062 0.005749 0.007804 -0.011209 13 14 15 16 17 18 1 H -0.037709 -0.006888 -0.000183 -0.000445 -0.000653 0.008427 2 O -0.055727 0.002495 0.000164 -0.000215 0.000841 0.010485 3 C -0.003432 0.001085 0.000436 0.000276 0.000015 -0.003699 4 C -0.000788 -0.000572 -0.000027 0.000218 -0.000171 -0.000614 5 H -0.000565 -0.000474 0.000179 -0.000019 -0.000098 -0.002562 6 H -0.001445 -0.000001 -0.000028 0.000078 0.000010 0.000008 7 H 0.002775 0.000688 0.000007 -0.000169 -0.000082 -0.000817 8 H 0.003762 -0.000518 0.000102 0.000039 -0.000054 -0.000530 9 H 0.000949 -0.000152 0.000003 0.000054 -0.000049 -0.000139 10 H -0.001096 0.000889 -0.000041 0.000174 0.000073 0.000795 11 O -0.019385 -0.037910 -0.004228 -0.010731 0.006292 0.015621 12 O -0.375944 -0.012763 0.004175 0.008432 0.011375 0.049770 13 C 6.108868 -0.299857 -0.047155 -0.083641 -0.098313 -0.568106 14 C -0.299857 6.576191 0.485329 0.437732 0.497934 -0.157828 15 H -0.047155 0.485329 0.416764 0.007393 0.008042 -0.035246 16 H -0.083641 0.437732 0.007393 0.357872 0.005927 0.016147 17 H -0.098313 0.497934 0.008042 0.005927 0.396039 -0.031456 18 C -0.568106 -0.157828 -0.035246 0.016147 -0.031456 6.547534 19 H -0.137608 0.040674 0.001098 0.004438 0.003739 0.406058 20 H -0.046686 -0.041338 -0.006664 0.000518 -0.005607 0.502858 21 H -0.140268 -0.069545 -0.003897 -0.003617 -0.015802 0.509968 22 C -0.159745 -0.006037 -0.009496 -0.027786 0.002785 0.061655 23 H -0.239228 -0.025819 -0.006406 0.001937 0.000389 0.035785 24 H 0.173041 0.053591 0.009006 -0.004370 0.004382 -0.162905 25 H -0.035067 -0.112396 -0.010090 -0.009510 -0.008367 0.083182 19 20 21 22 23 24 1 H 0.000724 0.000323 0.000731 0.021543 0.007425 -0.004397 2 O 0.002726 0.000519 -0.000496 0.007398 0.005772 -0.007234 3 C 0.003532 -0.000957 -0.001081 -0.022197 -0.000781 0.013280 4 C -0.000557 0.000211 0.000258 -0.003862 -0.001758 -0.011076 5 H -0.000516 -0.000526 0.000377 -0.001569 -0.000001 0.010008 6 H 0.000608 -0.000031 -0.000049 -0.000862 -0.000105 -0.000096 7 H 0.001375 -0.000290 -0.000598 -0.010461 0.000026 -0.008946 8 H -0.000022 -0.000005 -0.000036 -0.001886 -0.000602 0.004744 9 H -0.000099 0.000008 0.000057 0.000243 -0.000164 -0.001643 10 H 0.000102 0.000087 -0.000007 -0.006054 -0.000572 -0.010200 11 O 0.002360 0.001160 -0.001803 -0.004664 0.012555 -0.021672 12 O 0.012370 -0.005018 0.027803 0.058902 0.014048 0.003564 13 C -0.137608 -0.046686 -0.140268 -0.159745 -0.239228 0.173041 14 C 0.040674 -0.041338 -0.069545 -0.006037 -0.025819 0.053591 15 H 0.001098 -0.006664 -0.003897 -0.009496 -0.006406 0.009006 16 H 0.004438 0.000518 -0.003617 -0.027786 0.001937 -0.004370 17 H 0.003739 -0.005607 -0.015802 0.002785 0.000389 0.004382 18 C 0.406058 0.502858 0.509968 0.061655 0.035785 -0.162905 19 H 0.418346 -0.006769 -0.021286 -0.025492 0.015531 -0.034251 20 H -0.006769 0.403583 0.012349 -0.011266 -0.009522 -0.006017 21 H -0.021286 0.012349 0.424275 0.033459 0.002019 -0.007603 22 C -0.025492 -0.011266 0.033459 5.935097 0.490989 0.253841 23 H 0.015531 -0.009522 0.002019 0.490989 0.762927 -0.188246 24 H -0.034251 -0.006017 -0.007603 0.253841 -0.188246 0.822593 25 H -0.002436 0.009448 0.008156 0.352328 -0.064029 -0.100676 25 1 H -0.017887 2 O 0.008624 3 C -0.005660 4 C 0.007599 5 H -0.002832 6 H -0.000766 7 H -0.002077 8 H -0.004871 9 H 0.001062 10 H 0.005749 11 O 0.007804 12 O -0.011209 13 C -0.035067 14 C -0.112396 15 H -0.010090 16 H -0.009510 17 H -0.008367 18 C 0.083182 19 H -0.002436 20 H 0.009448 21 H 0.008156 22 C 0.352328 23 H -0.064029 24 H -0.100676 25 H 0.639574 Mulliken charges: 1 1 H 0.465327 2 O -0.100009 3 C -0.867191 4 C -0.899824 5 H 0.394614 6 H 0.221665 7 H 0.335581 8 H 0.341599 9 H 0.221441 10 H 0.347815 11 O -0.617805 12 O -0.527743 13 C 2.062370 14 C -1.324511 15 H 0.190765 16 H 0.299268 17 H 0.222808 18 C -1.284392 19 H 0.315355 20 H 0.209633 21 H 0.246637 22 C -0.926864 23 H 0.187833 24 H 0.221282 25 H 0.264347 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 O -0.100009 3 C 0.084669 4 C 0.011030 11 O -0.152478 12 O -0.527743 13 C 2.062370 14 C -0.611671 18 C -0.512767 22 C -0.253401 Electronic spatial extent (au): = 1675.6264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7212 Y= 1.6663 Z= 2.4216 Tot= 3.4064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1023 YY= -59.2482 ZZ= -60.3293 XY= 0.1253 XZ= 0.1605 YZ= -2.8588 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7910 YY= -2.3550 ZZ= -3.4360 XY= 0.1253 XZ= 0.1605 YZ= -2.8588 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.6441 YYY= -5.3650 ZZZ= -5.6493 XYY= -7.5711 XXY= 1.5668 XXZ= 2.0480 XZZ= -5.5706 YZZ= 1.1549 YYZ= -0.1112 XYZ= 3.2909 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1448.7143 YYYY= -386.4610 ZZZZ= -354.0084 XXXY= 0.5091 XXXZ= -15.6118 YYYX= 6.1342 YYYZ= -2.7387 ZZZX= 3.5285 ZZZY= -0.1343 XXYY= -314.8501 XXZZ= -296.7833 YYZZ= -125.5687 XXYZ= -6.9960 YYXZ= -0.7238 ZZXY= 3.4759 N-N= 5.276413449834D+02 E-N=-2.139298529896D+03 KE= 4.612087453296D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.003120282 -0.000226745 -0.000788950 2 8 -0.001022613 0.001070320 0.001103282 3 6 0.000034937 0.000203790 -0.000027884 4 6 -0.000316682 0.000008724 0.000263949 5 1 -0.001493845 -0.000135374 0.002054489 6 1 0.002570617 -0.000687599 0.000515528 7 1 -0.001238503 -0.001399262 -0.001994752 8 1 -0.000375587 0.002517101 -0.000129970 9 1 0.002626708 -0.000520079 0.000405005 10 1 -0.001143946 -0.001324848 -0.002135576 11 8 -0.002612539 0.002393616 0.000868687 12 8 0.000724035 -0.002190836 0.001050899 13 6 0.000147949 0.000422686 0.000191400 14 6 0.000423518 -0.000376726 0.000008020 15 1 -0.001871404 0.000080177 -0.002045318 16 1 0.001011827 0.002605286 0.000455927 17 1 -0.001368618 -0.000454003 0.002279683 18 6 0.000357145 0.000571710 0.000249056 19 1 0.001918999 -0.002005127 -0.000337416 20 1 -0.001657417 -0.000390263 -0.002123836 21 1 -0.001369734 -0.000812673 0.002241900 22 6 -0.000434645 -0.000101754 0.000643391 23 1 -0.001357359 -0.000030954 -0.002429207 24 1 0.002108765 -0.001770756 -0.000360655 25 1 0.001218112 0.002553589 0.000042348 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120282 RMS 0.001402089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002886646 RMS 0.001194102 Search for a local minimum. Step number 1 out of a maximum of 122 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 0.00409 0.00431 0.00434 0.00966 Eigenvalues --- 0.01205 0.01318 0.01508 0.01564 0.01737 Eigenvalues --- 0.04214 0.05633 0.05680 0.05688 0.05706 Eigenvalues --- 0.05733 0.05742 0.05839 0.05929 0.07024 Eigenvalues --- 0.07758 0.07777 0.08108 0.08121 0.13771 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16056 0.16734 0.20908 0.25000 Eigenvalues --- 0.25000 0.29707 0.29858 0.29880 0.33772 Eigenvalues --- 0.33793 0.33884 0.33890 0.34205 0.34294 Eigenvalues --- 0.34308 0.34313 0.34384 0.34387 0.34404 Eigenvalues --- 0.34427 0.34583 0.34700 0.34827 0.40027 Eigenvalues --- 0.41742 0.43389 0.44053 0.51749 RFO step: Lambda=-5.60718873D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07863851 RMS(Int)= 0.00127750 Iteration 2 RMS(Cart)= 0.00262017 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43301 0.00019 0.00000 0.00319 0.00319 3.43620 R2 1.84840 -0.00289 0.00000 -0.00557 -0.00557 1.84283 R3 2.67192 -0.00209 0.00000 -0.00481 -0.00481 2.66711 R4 2.66391 -0.00188 0.00000 -0.00427 -0.00427 2.65964 R5 2.05957 -0.00253 0.00000 -0.00726 -0.00726 2.05230 R6 2.07515 -0.00270 0.00000 -0.00796 -0.00796 2.06719 R7 2.07716 -0.00273 0.00000 -0.00807 -0.00807 2.06909 R8 2.06165 -0.00253 0.00000 -0.00728 -0.00728 2.05437 R9 2.07526 -0.00270 0.00000 -0.00795 -0.00795 2.06732 R10 2.07681 -0.00276 0.00000 -0.00816 -0.00816 2.06865 R11 2.69252 -0.00179 0.00000 -0.00429 -0.00429 2.68823 R12 2.71516 -0.00148 0.00000 -0.00369 -0.00369 2.71147 R13 2.88248 -0.00266 0.00000 -0.00888 -0.00888 2.87360 R14 2.88203 -0.00272 0.00000 -0.00910 -0.00910 2.87294 R15 2.88552 -0.00268 0.00000 -0.00901 -0.00901 2.87651 R16 2.06837 -0.00277 0.00000 -0.00805 -0.00805 2.06031 R17 2.06358 -0.00283 0.00000 -0.00816 -0.00816 2.05542 R18 2.06687 -0.00269 0.00000 -0.00781 -0.00781 2.05906 R19 2.06813 -0.00278 0.00000 -0.00810 -0.00810 2.06003 R20 2.06682 -0.00272 0.00000 -0.00789 -0.00789 2.05894 R21 2.06615 -0.00274 0.00000 -0.00796 -0.00796 2.05819 R22 2.06805 -0.00277 0.00000 -0.00806 -0.00806 2.06000 R23 2.06985 -0.00278 0.00000 -0.00810 -0.00810 2.06175 R24 2.06654 -0.00282 0.00000 -0.00819 -0.00819 2.05836 A1 2.80720 0.00073 0.00000 0.00291 0.00291 2.81012 A2 1.93458 0.00018 0.00000 -0.00030 -0.00030 1.93428 A3 2.24523 0.00042 0.00000 0.00172 0.00171 2.24694 A4 1.97064 -0.00066 0.00000 -0.00365 -0.00365 1.96699 A5 1.87281 0.00032 0.00000 0.00237 0.00237 1.87518 A6 1.92713 0.00011 0.00000 0.00043 0.00043 1.92755 A7 1.93010 -0.00003 0.00000 -0.00034 -0.00034 1.92976 A8 1.92478 -0.00015 0.00000 -0.00064 -0.00064 1.92415 A9 1.90143 -0.00005 0.00000 0.00019 0.00019 1.90162 A10 1.90730 -0.00019 0.00000 -0.00194 -0.00194 1.90536 A11 1.87680 0.00047 0.00000 0.00342 0.00342 1.88022 A12 1.93111 0.00014 0.00000 0.00074 0.00074 1.93185 A13 1.93548 -0.00013 0.00000 -0.00121 -0.00121 1.93426 A14 1.90901 -0.00015 0.00000 -0.00017 -0.00017 1.90884 A15 1.90812 -0.00015 0.00000 -0.00076 -0.00076 1.90736 A16 1.90298 -0.00017 0.00000 -0.00196 -0.00196 1.90102 A17 1.75264 0.00078 0.00000 0.00484 0.00484 1.75748 A18 1.91001 0.00079 0.00000 0.00317 0.00317 1.91318 A19 1.91885 0.00027 0.00000 0.00353 0.00353 1.92238 A20 1.78875 0.00003 0.00000 0.00121 0.00121 1.78996 A21 1.92271 -0.00007 0.00000 0.00055 0.00055 1.92326 A22 1.94255 -0.00018 0.00000 -0.00216 -0.00217 1.94038 A23 1.94875 -0.00011 0.00000 -0.00160 -0.00161 1.94714 A24 1.93605 0.00007 0.00000 -0.00119 -0.00119 1.93486 A25 1.92362 -0.00029 0.00000 -0.00235 -0.00235 1.92126 A26 1.92713 0.00001 0.00000 0.00030 0.00030 1.92743 A27 1.91854 -0.00010 0.00000 -0.00033 -0.00033 1.91821 A28 1.90024 0.00008 0.00000 -0.00013 -0.00013 1.90011 A29 1.89905 0.00015 0.00000 0.00045 0.00044 1.89950 A30 1.89471 0.00017 0.00000 0.00214 0.00214 1.89685 A31 1.92871 -0.00028 0.00000 -0.00171 -0.00171 1.92700 A32 1.91832 -0.00013 0.00000 -0.00079 -0.00079 1.91753 A33 1.92541 -0.00017 0.00000 -0.00114 -0.00114 1.92427 A34 1.89603 0.00023 0.00000 0.00159 0.00159 1.89762 A35 1.89598 0.00023 0.00000 0.00142 0.00141 1.89740 A36 1.89876 0.00014 0.00000 0.00073 0.00073 1.89949 A37 1.92508 -0.00034 0.00000 -0.00234 -0.00235 1.92273 A38 1.91975 -0.00001 0.00000 0.00015 0.00015 1.91989 A39 1.93354 -0.00023 0.00000 -0.00147 -0.00147 1.93206 A40 1.89463 0.00019 0.00000 0.00123 0.00123 1.89587 A41 1.89120 0.00025 0.00000 0.00108 0.00107 1.89227 A42 1.89885 0.00017 0.00000 0.00147 0.00147 1.90032 D1 0.49409 -0.00001 0.00000 0.05419 0.05418 0.54827 D2 -2.06973 0.00033 0.00000 0.05992 0.05992 -2.00980 D3 0.05752 0.00025 0.00000 0.01846 0.01846 0.07598 D4 0.43840 0.00005 0.00000 0.00539 0.00538 0.44379 D5 2.53669 0.00012 0.00000 0.00631 0.00631 2.54301 D6 -1.63333 -0.00007 0.00000 0.00393 0.00393 -1.62940 D7 3.09849 0.00010 0.00000 0.00231 0.00232 3.10081 D8 -1.08640 0.00017 0.00000 0.00324 0.00324 -1.08316 D9 1.02676 -0.00002 0.00000 0.00086 0.00086 1.02762 D10 -0.55971 -0.00006 0.00000 -0.00490 -0.00490 -0.56461 D11 -2.64360 -0.00024 0.00000 -0.00721 -0.00722 -2.65081 D12 1.52563 -0.00002 0.00000 -0.00442 -0.00442 1.52120 D13 -3.11399 0.00006 0.00000 0.00000 0.00000 -3.11398 D14 1.08531 -0.00013 0.00000 -0.00231 -0.00231 1.08300 D15 -1.02865 0.00009 0.00000 0.00048 0.00048 -1.02817 D16 1.80080 -0.00078 0.00000 -0.07643 -0.07643 1.72437 D17 1.03841 0.00006 0.00000 0.00271 0.00271 1.04112 D18 3.10546 -0.00002 0.00000 0.00244 0.00244 3.10791 D19 -1.11645 0.00005 0.00000 0.00196 0.00196 -1.11448 D20 3.06259 0.00002 0.00000 0.00010 0.00010 3.06269 D21 -1.12051 -0.00006 0.00000 -0.00139 -0.00139 -1.12190 D22 0.96946 0.00009 0.00000 0.00124 0.00124 0.97070 D23 1.09295 -0.00006 0.00000 -0.00219 -0.00219 1.09076 D24 -3.09014 -0.00015 0.00000 -0.00368 -0.00368 -3.09382 D25 -1.00018 0.00000 0.00000 -0.00105 -0.00105 -1.00123 D26 -1.08105 0.00006 0.00000 0.00218 0.00218 -1.07887 D27 1.01904 -0.00003 0.00000 0.00070 0.00069 1.01974 D28 3.10901 0.00012 0.00000 0.00332 0.00332 3.11233 D29 1.05292 -0.00011 0.00000 -0.00346 -0.00346 1.04947 D30 -3.13780 -0.00009 0.00000 -0.00306 -0.00306 -3.14087 D31 -1.04404 -0.00011 0.00000 -0.00338 -0.00338 -1.04743 D32 3.10317 0.00013 0.00000 0.00035 0.00035 3.10352 D33 -1.08756 0.00016 0.00000 0.00074 0.00074 -1.08682 D34 1.00620 0.00014 0.00000 0.00042 0.00042 1.00663 D35 -0.99888 -0.00008 0.00000 -0.00422 -0.00422 -1.00310 D36 1.09358 -0.00006 0.00000 -0.00383 -0.00383 1.08975 D37 -3.09585 -0.00008 0.00000 -0.00415 -0.00415 -3.09999 D38 -3.07540 0.00002 0.00000 -0.00359 -0.00359 -3.07898 D39 -0.98606 0.00003 0.00000 -0.00344 -0.00344 -0.98950 D40 1.11390 0.00008 0.00000 -0.00245 -0.00246 1.11145 D41 1.07045 -0.00020 0.00000 -0.00738 -0.00738 1.06307 D42 -3.12340 -0.00020 0.00000 -0.00723 -0.00723 -3.13063 D43 -1.02344 -0.00014 0.00000 -0.00625 -0.00625 -1.02968 D44 -1.10718 0.00005 0.00000 -0.00248 -0.00248 -1.10966 D45 0.98215 0.00006 0.00000 -0.00233 -0.00233 0.97982 D46 3.08212 0.00012 0.00000 -0.00134 -0.00135 3.08077 Item Value Threshold Converged? Maximum Force 0.002887 0.000002 NO RMS Force 0.001194 0.000001 NO Maximum Displacement 0.280112 0.000006 NO RMS Displacement 0.078534 0.000004 NO Predicted change in Energy=-2.844673D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.728157 -0.985239 -0.968212 2 8 0 -2.188531 -0.214675 -0.206654 3 6 0 -2.262424 1.155579 -0.536683 4 6 0 -2.797193 -0.509662 1.027582 5 1 0 -1.734742 1.293083 -1.475890 6 1 0 -3.305707 1.468085 -0.639370 7 1 0 -1.779259 1.763698 0.235055 8 1 0 -2.669494 -1.573064 1.213888 9 1 0 -3.864654 -0.272017 0.998651 10 1 0 -2.328981 0.058125 1.837970 11 8 0 0.169475 -1.101201 -1.331243 12 8 0 0.735685 0.172560 -1.047354 13 6 0 1.526382 0.092816 0.147310 14 6 0 2.641436 -0.925845 -0.029717 15 1 0 3.289039 -0.928181 0.847377 16 1 0 2.227372 -1.922638 -0.163887 17 1 0 3.237626 -0.674659 -0.906476 18 6 0 2.084055 1.501865 0.269256 19 1 0 1.273314 2.225317 0.356892 20 1 0 2.715255 1.574945 1.154325 21 1 0 2.679496 1.748961 -0.608602 22 6 0 0.643498 -0.245787 1.340166 23 1 0 1.233422 -0.243887 2.256850 24 1 0 -0.152929 0.493615 1.436799 25 1 0 0.196414 -1.231823 1.220655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.818359 0.000000 3 C 2.668950 1.411374 0.000000 4 C 2.913808 1.407418 2.346472 0.000000 5 H 2.541988 2.022429 1.086032 3.262830 0.000000 6 H 3.573612 2.065674 1.093912 2.636057 1.788385 7 H 3.179516 2.067988 1.094914 2.613897 1.775048 8 H 2.979243 2.023484 3.267369 1.087126 4.040231 9 H 3.770259 2.065294 2.638640 1.093976 3.620693 10 H 3.394983 2.067519 2.616832 1.094685 3.586072 11 O 0.975183 2.758771 3.411527 3.836026 3.062607 12 O 1.868046 3.067208 3.196212 4.153555 2.746312 13 C 2.736703 3.744385 3.994041 4.453219 3.835408 14 C 3.498351 4.885248 5.351372 5.556058 5.115271 15 H 4.408796 5.623508 6.089041 6.103266 5.964057 16 H 3.203250 4.734888 5.456434 5.353724 5.268830 17 H 3.978405 5.490402 5.808362 6.339310 5.377796 18 C 3.952917 4.629038 4.434110 5.333656 4.203848 19 H 4.008673 4.272647 3.800560 4.949643 3.643701 20 H 4.787149 5.394638 5.273771 5.894806 5.176868 21 H 4.383750 5.264514 4.977936 6.145941 4.521671 22 C 2.785109 3.227074 3.732395 3.464923 3.994286 23 H 3.846872 4.216570 4.688632 4.222274 5.010552 24 H 2.881315 2.710403 2.963578 2.857649 3.409551 25 H 2.388886 2.959690 3.851469 3.085528 4.168438 6 7 8 9 10 6 H 0.000000 7 H 1.783830 0.000000 8 H 3.617723 3.589515 0.000000 9 H 2.454280 3.012655 1.779736 0.000000 10 H 3.013170 2.404269 1.779384 1.780939 0.000000 11 O 4.376850 3.802434 3.841887 4.731824 4.198838 12 O 4.263530 3.240562 4.444734 5.054395 4.210745 13 C 5.085206 3.704971 4.638763 5.470024 4.209912 14 C 6.439805 5.181341 5.492852 6.619233 5.400139 15 H 7.172391 5.771378 6.004525 7.185316 5.789320 16 H 6.506770 5.459059 5.098996 6.417853 5.356418 17 H 6.890422 5.693665 6.340121 7.364375 6.249486 18 C 5.465919 3.872328 5.739664 6.250265 4.901034 19 H 4.746933 3.089683 5.541469 5.748674 4.457224 20 H 6.283370 4.591442 6.237710 6.835986 5.311538 21 H 5.991868 4.537892 6.555075 7.035162 5.824902 22 C 4.738369 3.336024 3.571207 4.521145 3.029159 23 H 5.650011 4.146601 4.252908 5.251117 3.599637 24 H 3.898727 2.387938 3.264039 3.815111 2.255170 25 H 4.797296 3.721269 2.886160 4.178850 2.902183 11 12 13 14 15 11 O 0.000000 12 O 1.422552 0.000000 13 C 2.335165 1.434847 0.000000 14 C 2.799163 2.423627 1.520643 0.000000 15 H 3.808937 3.364708 2.153947 1.090271 0.000000 16 H 2.504480 2.719467 2.156453 1.087680 1.771649 17 H 3.126646 2.645248 2.151241 1.089606 1.772827 18 C 3.605991 2.306213 1.520292 2.508752 2.773326 19 H 3.890242 2.544556 2.157667 3.457029 3.774689 20 H 4.452056 3.276091 2.150396 2.767916 2.586327 21 H 3.865985 2.540855 2.154968 2.736995 3.107814 22 C 2.844795 2.425647 1.522183 2.516111 2.776219 23 H 3.839451 3.367334 2.156236 2.770553 2.584654 24 H 3.210832 2.657767 2.154879 3.460349 3.770420 25 H 2.555382 2.721575 2.162303 2.763184 3.129835 16 17 18 19 20 16 H 0.000000 17 H 1.769040 0.000000 18 C 3.454762 2.729529 0.000000 19 H 4.288003 3.723504 1.090121 0.000000 20 H 3.769457 3.095237 1.089542 1.771462 0.000000 21 H 3.725967 2.504830 1.089146 1.770999 1.771855 22 C 2.753664 3.458443 2.505263 2.733103 2.764377 23 H 3.109038 3.769487 2.778806 3.115831 2.592208 24 H 3.750508 4.283884 2.717319 2.489811 3.078238 25 H 2.553228 3.752877 3.455633 3.722582 3.771857 21 22 23 24 25 21 H 0.000000 22 C 3.452825 0.000000 23 H 3.778014 1.090103 0.000000 24 H 3.712437 1.091031 1.771542 0.000000 25 H 4.289167 1.089235 1.767796 1.773667 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.700508 -1.272888 -0.578215 2 8 0 -2.192373 -0.318163 -0.166792 3 6 0 -2.271903 0.851756 -0.952249 4 6 0 -2.835205 -0.181522 1.077765 5 1 0 -1.717252 0.667569 -1.867619 6 1 0 -3.315077 1.087085 -1.182579 7 1 0 -1.819714 1.699280 -0.426833 8 1 0 -2.701024 -1.112065 1.623593 9 1 0 -3.903945 0.008539 0.941913 10 1 0 -2.398681 0.641198 1.653016 11 8 0 0.209127 -1.487860 -0.856304 12 8 0 0.751617 -0.182626 -1.016687 13 6 0 1.506123 0.172288 0.151021 14 6 0 2.637767 -0.820640 0.365102 15 1 0 3.258115 -0.505897 1.204623 16 1 0 2.239548 -1.811038 0.573858 17 1 0 3.257661 -0.875128 -0.529327 18 6 0 2.043492 1.548309 -0.208270 19 1 0 1.222149 2.239921 -0.396501 20 1 0 2.646331 1.936208 0.612231 21 1 0 2.662718 1.489588 -1.102334 22 6 0 0.590991 0.247830 1.365051 23 1 0 1.152426 0.578988 2.238806 24 1 0 -0.216506 0.957821 1.180094 25 1 0 0.159196 -0.728120 1.583015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3828523 0.8414971 0.8264338 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 530.5828300504 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.70D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996607 0.082251 0.001384 -0.002864 Ang= 9.44 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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(RM062X) = -463.816085639 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000634377 0.000231605 -0.000314888 2 8 -0.000951737 -0.000275854 0.000068114 3 6 0.000209592 -0.000536924 0.000185020 4 6 -0.000350274 0.000253338 -0.000294568 5 1 0.000056736 0.000082994 -0.000212989 6 1 0.000024649 0.000146200 -0.000062441 7 1 0.000012896 0.000150405 -0.000027149 8 1 -0.000017445 -0.000082860 0.000100806 9 1 -0.000060932 0.000014643 -0.000030552 10 1 -0.000447236 -0.000231152 0.000117467 11 8 -0.000207140 0.000908852 0.000111624 12 8 -0.000359439 -0.001086887 -0.000068575 13 6 0.000096079 0.000312741 -0.000127754 14 6 0.000093310 -0.000177475 -0.000154549 15 1 0.000011279 -0.000002537 0.000022219 16 1 0.000063040 -0.000119820 -0.000014228 17 1 0.000060822 -0.000069436 0.000006870 18 6 0.000059882 0.000343687 0.000052054 19 1 0.000028882 0.000059080 -0.000046396 20 1 0.000024095 0.000018528 -0.000014747 21 1 0.000023221 0.000058405 -0.000007178 22 6 0.000171634 0.000357818 0.000474595 23 1 0.000119233 -0.000099299 -0.000035710 24 1 0.000800104 -0.000184798 0.000066254 25 1 -0.000095627 -0.000071252 0.000206704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086887 RMS 0.000289084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005591478 RMS 0.000944995 Search for a local minimum. Step number 2 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.97D-05 DEPred=-2.84D-04 R= 2.10D-01 Trust test= 2.10D-01 RLast= 1.21D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00258 0.00405 0.00431 0.00433 0.01202 Eigenvalues --- 0.01282 0.01495 0.01557 0.01722 0.02776 Eigenvalues --- 0.04092 0.05618 0.05680 0.05694 0.05722 Eigenvalues --- 0.05739 0.05745 0.05826 0.05870 0.07085 Eigenvalues --- 0.07746 0.07778 0.08094 0.08102 0.11224 Eigenvalues --- 0.14012 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16027 0.16317 0.16707 0.20876 0.21461 Eigenvalues --- 0.25002 0.29714 0.29868 0.30573 0.33534 Eigenvalues --- 0.33797 0.33880 0.33890 0.33995 0.34299 Eigenvalues --- 0.34310 0.34343 0.34385 0.34395 0.34420 Eigenvalues --- 0.34535 0.34657 0.34766 0.35660 0.40790 Eigenvalues --- 0.41658 0.43248 0.44125 0.51863 RFO step: Lambda=-1.01377188D-03 EMin= 2.57500558D-03 Quartic linear search produced a step of -0.43120. Iteration 1 RMS(Cart)= 0.16804820 RMS(Int)= 0.00365299 Iteration 2 RMS(Cart)= 0.00729101 RMS(Int)= 0.00000862 Iteration 3 RMS(Cart)= 0.00000622 RMS(Int)= 0.00000737 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43620 0.00096 -0.00137 0.01650 0.01512 3.45133 R2 1.84283 0.00062 0.00240 -0.01210 -0.00970 1.83313 R3 2.66711 -0.00014 0.00207 -0.01123 -0.00915 2.65796 R4 2.65964 0.00030 0.00184 -0.00942 -0.00758 2.65206 R5 2.05230 0.00022 0.00313 -0.01632 -0.01318 2.03912 R6 2.06719 0.00002 0.00343 -0.01824 -0.01480 2.05239 R7 2.06909 0.00007 0.00348 -0.01842 -0.01493 2.05415 R8 2.05437 0.00010 0.00314 -0.01655 -0.01341 2.04096 R9 2.06732 0.00006 0.00343 -0.01814 -0.01472 2.05260 R10 2.06865 -0.00022 0.00352 -0.01911 -0.01559 2.05306 R11 2.68823 -0.00009 0.00185 -0.00997 -0.00812 2.68011 R12 2.71147 0.00112 0.00159 -0.00688 -0.00528 2.70618 R13 2.87360 0.00043 0.00383 -0.01957 -0.01574 2.85786 R14 2.87294 0.00049 0.00392 -0.01995 -0.01602 2.85691 R15 2.87651 -0.00002 0.00389 -0.02074 -0.01685 2.85965 R16 2.06031 0.00002 0.00347 -0.01845 -0.01498 2.04533 R17 2.05542 0.00009 0.00352 -0.01860 -0.01508 2.04034 R18 2.05906 0.00001 0.00337 -0.01792 -0.01455 2.04451 R19 2.06003 0.00001 0.00349 -0.01857 -0.01508 2.04495 R20 2.05894 0.00000 0.00340 -0.01811 -0.01471 2.04423 R21 2.05819 0.00003 0.00343 -0.01822 -0.01479 2.04340 R22 2.06000 0.00003 0.00347 -0.01844 -0.01497 2.04503 R23 2.06175 -0.00070 0.00349 -0.01978 -0.01628 2.04547 R24 2.05836 0.00008 0.00353 -0.01866 -0.01513 2.04322 A1 2.81012 0.00390 -0.00126 0.01560 0.01435 2.82446 A2 1.93428 -0.00112 0.00013 -0.00354 -0.00340 1.93088 A3 2.24694 0.00125 -0.00074 0.01080 0.01007 2.25701 A4 1.96699 0.00008 0.00157 -0.00716 -0.00558 1.96141 A5 1.87518 0.00002 -0.00102 0.00545 0.00442 1.87960 A6 1.92755 0.00018 -0.00018 0.00164 0.00146 1.92901 A7 1.92976 0.00016 0.00015 -0.00015 -0.00001 1.92975 A8 1.92415 -0.00014 0.00027 -0.00206 -0.00179 1.92235 A9 1.90162 -0.00009 -0.00008 0.00010 0.00001 1.90163 A10 1.90536 -0.00014 0.00084 -0.00485 -0.00401 1.90135 A11 1.88022 0.00004 -0.00147 0.00800 0.00652 1.88674 A12 1.93185 -0.00021 -0.00032 0.00079 0.00047 1.93232 A13 1.93426 0.00070 0.00052 -0.00015 0.00037 1.93463 A14 1.90884 -0.00004 0.00007 -0.00090 -0.00083 1.90801 A15 1.90736 -0.00023 0.00033 -0.00223 -0.00191 1.90546 A16 1.90102 -0.00026 0.00085 -0.00544 -0.00459 1.89642 A17 1.75748 0.00530 -0.00209 0.02998 0.02790 1.78538 A18 1.91318 0.00312 -0.00137 0.01441 0.01304 1.92622 A19 1.92238 -0.00055 -0.00152 0.00587 0.00436 1.92674 A20 1.78996 -0.00030 -0.00052 0.00167 0.00116 1.79113 A21 1.92326 0.00117 -0.00024 0.00864 0.00841 1.93167 A22 1.94038 0.00046 0.00093 -0.00591 -0.00500 1.93538 A23 1.94714 -0.00033 0.00069 -0.00498 -0.00433 1.94282 A24 1.93486 -0.00041 0.00051 -0.00442 -0.00394 1.93091 A25 1.92126 -0.00005 0.00102 -0.00565 -0.00464 1.91662 A26 1.92743 0.00013 -0.00013 0.00120 0.00107 1.92850 A27 1.91821 0.00011 0.00014 -0.00034 -0.00020 1.91801 A28 1.90011 -0.00005 0.00006 -0.00055 -0.00050 1.89961 A29 1.89950 -0.00004 -0.00019 0.00079 0.00060 1.90010 A30 1.89685 -0.00010 -0.00092 0.00468 0.00376 1.90060 A31 1.92700 0.00007 0.00074 -0.00364 -0.00290 1.92410 A32 1.91753 0.00002 0.00034 -0.00172 -0.00138 1.91615 A33 1.92427 0.00005 0.00049 -0.00250 -0.00201 1.92226 A34 1.89762 -0.00002 -0.00069 0.00368 0.00300 1.90062 A35 1.89740 -0.00008 -0.00061 0.00292 0.00231 1.89971 A36 1.89949 -0.00004 -0.00031 0.00146 0.00114 1.90063 A37 1.92273 -0.00023 0.00101 -0.00669 -0.00569 1.91704 A38 1.91989 -0.00022 -0.00006 -0.00039 -0.00046 1.91943 A39 1.93206 0.00043 0.00064 -0.00141 -0.00078 1.93128 A40 1.89587 0.00005 -0.00053 0.00213 0.00159 1.89746 A41 1.89227 -0.00012 -0.00046 0.00197 0.00150 1.89378 A42 1.90032 0.00008 -0.00064 0.00462 0.00398 1.90430 D1 0.54827 -0.00073 -0.02336 -0.01134 -0.03470 0.51357 D2 -2.00980 -0.00102 -0.02584 -0.00831 -0.03415 -2.04395 D3 0.07598 -0.00016 -0.00796 0.03678 0.02882 0.10479 D4 0.44379 -0.00035 -0.00232 0.00761 0.00528 0.44907 D5 2.54301 -0.00040 -0.00272 0.00941 0.00668 2.54969 D6 -1.62940 -0.00034 -0.00169 0.00430 0.00261 -1.62679 D7 3.10081 0.00040 -0.00100 0.01133 0.01033 3.11113 D8 -1.08316 0.00035 -0.00140 0.01312 0.01173 -1.07143 D9 1.02762 0.00040 -0.00037 0.00802 0.00765 1.03527 D10 -0.56461 -0.00006 0.00211 -0.00601 -0.00390 -0.56851 D11 -2.65081 0.00009 0.00311 -0.01030 -0.00719 -2.65800 D12 1.52120 0.00009 0.00191 -0.00387 -0.00196 1.51924 D13 -3.11398 -0.00006 0.00000 -0.00402 -0.00402 -3.11801 D14 1.08300 0.00010 0.00100 -0.00831 -0.00732 1.07568 D15 -1.02817 0.00009 -0.00021 -0.00188 -0.00208 -1.03026 D16 1.72437 0.00559 0.03296 0.12028 0.15324 1.87760 D17 1.04112 -0.00040 -0.00117 -0.00788 -0.00903 1.03209 D18 3.10791 -0.00028 -0.00105 -0.01116 -0.01222 3.09569 D19 -1.11448 -0.00040 -0.00085 -0.01150 -0.01236 -1.12684 D20 3.06269 -0.00043 -0.00004 -0.00313 -0.00317 3.05952 D21 -1.12190 -0.00045 0.00060 -0.00669 -0.00609 -1.12799 D22 0.97070 -0.00042 -0.00053 -0.00035 -0.00088 0.96982 D23 1.09076 -0.00001 0.00094 -0.00521 -0.00426 1.08650 D24 -3.09382 -0.00002 0.00159 -0.00877 -0.00718 -3.10100 D25 -1.00123 0.00001 0.00045 -0.00243 -0.00197 -1.00320 D26 -1.07887 0.00044 -0.00094 0.00862 0.00767 -1.07120 D27 1.01974 0.00042 -0.00030 0.00506 0.00475 1.02449 D28 3.11233 0.00045 -0.00143 0.01140 0.00996 3.12229 D29 1.04947 0.00052 0.00149 -0.00520 -0.00371 1.04576 D30 -3.14087 0.00055 0.00132 -0.00402 -0.00270 3.13962 D31 -1.04743 0.00053 0.00146 -0.00488 -0.00343 -1.05085 D32 3.10352 -0.00009 -0.00015 -0.00012 -0.00027 3.10325 D33 -1.08682 -0.00006 -0.00032 0.00106 0.00074 -1.08608 D34 1.00663 -0.00007 -0.00018 0.00020 0.00001 1.00664 D35 -1.00310 -0.00048 0.00182 -0.01415 -0.01233 -1.01543 D36 1.08975 -0.00046 0.00165 -0.01298 -0.01132 1.07843 D37 -3.09999 -0.00047 0.00179 -0.01384 -0.01205 -3.11204 D38 -3.07898 -0.00010 0.00155 -0.01988 -0.01833 -3.09731 D39 -0.98950 -0.00031 0.00148 -0.02169 -0.02021 -1.00971 D40 1.11145 -0.00008 0.00106 -0.01710 -0.01604 1.09541 D41 1.06307 0.00002 0.00318 -0.03004 -0.02685 1.03622 D42 -3.13063 -0.00020 0.00312 -0.03186 -0.02873 3.12382 D43 -1.02968 0.00003 0.00269 -0.02726 -0.02456 -1.05425 D44 -1.10966 -0.00003 0.00107 -0.01542 -0.01436 -1.12402 D45 0.97982 -0.00025 0.00101 -0.01724 -0.01624 0.96358 D46 3.08077 -0.00001 0.00058 -0.01264 -0.01207 3.06870 Item Value Threshold Converged? Maximum Force 0.005591 0.000002 NO RMS Force 0.000945 0.000001 NO Maximum Displacement 0.577278 0.000006 NO RMS Displacement 0.164037 0.000004 NO Predicted change in Energy=-6.509803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.779021 -0.974415 -0.882674 2 8 0 -2.308243 -0.212641 -0.237089 3 6 0 -2.374606 1.145896 -0.595280 4 6 0 -3.006284 -0.487237 0.949036 5 1 0 -1.791444 1.277052 -1.493657 6 1 0 -3.404231 1.443509 -0.770972 7 1 0 -1.956540 1.769028 0.191180 8 1 0 -2.890567 -1.537867 1.170963 9 1 0 -4.061926 -0.258081 0.835399 10 1 0 -2.610605 0.097577 1.774727 11 8 0 0.133566 -1.091786 -1.189930 12 8 0 0.709104 0.175620 -0.918120 13 6 0 1.606274 0.087234 0.194554 14 6 0 2.707284 -0.908547 -0.094045 15 1 0 3.424628 -0.907490 0.716439 16 1 0 2.299895 -1.903044 -0.197785 17 1 0 3.215041 -0.640487 -1.011024 18 6 0 2.159474 1.491270 0.285282 19 1 0 1.358469 2.199159 0.453542 20 1 0 2.862057 1.555781 1.105294 21 1 0 2.668057 1.751066 -0.632923 22 6 0 0.856149 -0.273069 1.458461 23 1 0 1.538904 -0.292466 2.297859 24 1 0 0.086259 0.462255 1.653879 25 1 0 0.398707 -1.248350 1.365570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.826363 0.000000 3 C 2.669122 1.406531 0.000000 4 C 2.924586 1.403409 2.334749 0.000000 5 H 2.543109 2.016241 1.079056 3.248892 0.000000 6 H 3.570793 2.056466 1.086079 2.616213 1.775123 7 H 3.172726 2.057698 1.087011 2.601354 1.762944 8 H 2.998921 2.019390 3.253985 1.080030 4.028900 9 H 3.773908 2.056137 2.620123 1.086189 3.596696 10 H 3.400831 2.057926 2.602230 1.086432 3.569947 11 O 0.970050 2.764639 3.413467 3.846987 3.067459 12 O 1.881051 3.117520 3.248835 4.210672 2.792335 13 C 2.824385 3.949643 4.194284 4.709029 3.976206 14 C 3.574996 5.065595 5.504324 5.823261 5.193680 15 H 4.498033 5.853019 6.290319 6.448824 6.071585 16 H 3.288031 4.908558 5.595087 5.610280 5.341474 17 H 4.010051 5.593629 5.882870 6.524584 5.382823 18 C 4.009797 4.810060 4.631690 5.571365 4.338233 19 H 4.052889 4.442806 4.018114 5.149107 3.816257 20 H 4.859152 5.626838 5.521105 6.215767 5.337351 21 H 4.401474 5.364363 5.078986 6.301646 4.566476 22 C 2.940507 3.590532 4.082781 3.901765 4.257655 23 H 3.994198 4.607914 5.074909 4.745102 5.284902 24 H 3.040861 3.124882 3.403225 3.310916 3.754550 25 H 2.552780 3.311915 4.155552 3.513795 4.398817 6 7 8 9 10 6 H 0.000000 7 H 1.768476 0.000000 8 H 3.594936 3.573225 0.000000 9 H 2.430720 2.992798 1.767071 0.000000 10 H 2.986965 2.393569 1.765669 1.764982 0.000000 11 O 4.372557 3.802665 3.862406 4.732777 4.211205 12 O 4.306822 3.297749 4.500882 5.101534 4.275276 13 C 5.279856 3.939807 4.880154 5.714755 4.503235 14 C 6.583389 5.385351 5.773406 6.863612 5.725778 15 H 7.373798 6.032960 6.362833 7.515608 6.209200 16 H 6.638148 5.634948 5.380308 6.651777 5.657411 17 H 6.943732 5.830635 6.545594 7.517297 6.499484 18 C 5.663282 4.126448 5.955083 6.486037 5.187916 19 H 4.975314 3.353077 5.703890 5.963600 4.681423 20 H 6.542121 4.909171 6.532048 7.162715 5.703028 21 H 6.081639 4.697485 6.705922 7.175327 6.032834 22 C 5.105668 3.699646 3.964877 4.957408 3.500827 23 H 6.071730 4.572306 4.737207 5.788719 4.200503 24 H 4.361913 2.831991 3.618728 4.289083 2.724091 25 H 5.125744 4.003866 3.307720 4.599887 3.321880 11 12 13 14 15 11 O 0.000000 12 O 1.418253 0.000000 13 C 2.340033 1.432051 0.000000 14 C 2.803313 2.418107 1.512313 0.000000 15 H 3.807794 3.349475 2.137346 1.082343 0.000000 16 H 2.517036 2.714838 2.143886 1.079701 1.758396 17 H 3.119482 2.637116 2.138019 1.081907 1.760495 18 C 3.598990 2.298409 1.511813 2.490604 2.746008 19 H 3.877074 2.529395 2.142127 3.431762 3.740240 20 H 4.440983 3.261021 2.136134 2.745046 2.556443 21 H 3.849118 2.529993 2.140196 2.713940 3.075890 22 C 2.864681 2.423032 1.513264 2.498161 2.747757 23 H 3.844289 3.354130 2.138364 2.732374 2.536749 24 H 3.241069 2.661818 2.140260 3.435711 3.728230 25 H 2.573983 2.709110 2.147855 2.752357 3.113479 16 17 18 19 20 16 H 0.000000 17 H 1.758665 0.000000 18 C 3.431391 2.709063 0.000000 19 H 4.258941 3.695322 1.082140 0.000000 20 H 3.738651 3.070340 1.081760 1.760538 0.000000 21 H 3.698299 2.482272 1.081320 1.759607 1.759878 22 C 2.735758 3.434781 2.487549 2.715529 2.737350 23 H 3.066155 3.725487 2.759942 3.105198 2.566897 24 H 3.731419 4.255235 2.688893 2.464987 3.033447 25 H 2.547002 3.734894 3.431157 3.693000 3.741522 21 22 23 24 25 21 H 0.000000 22 C 3.428414 0.000000 23 H 3.747064 1.082182 0.000000 24 H 3.681872 1.082414 1.759116 0.000000 25 H 4.259157 1.081228 1.755826 1.762644 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.772933 -1.012314 -0.863617 2 8 0 -2.310113 -0.246641 -0.241986 3 6 0 -2.391145 1.098893 -0.643608 4 6 0 -3.004909 -0.490453 0.952740 5 1 0 -1.809618 1.207361 -1.546061 6 1 0 -3.423945 1.379640 -0.828195 7 1 0 -1.979628 1.751427 0.122189 8 1 0 -2.877863 -1.532106 1.208246 9 1 0 -4.062977 -0.276408 0.832390 10 1 0 -2.615359 0.124807 1.758992 11 8 0 0.140796 -1.129698 -1.167453 12 8 0 0.702742 0.151891 -0.936830 13 6 0 1.601049 0.108941 0.177607 14 6 0 2.712631 -0.883728 -0.079463 15 1 0 3.430096 -0.848929 0.730167 16 1 0 2.315928 -1.885360 -0.150966 17 1 0 3.217282 -0.639841 -1.004865 18 6 0 2.139152 1.521023 0.222864 19 1 0 1.330624 2.225316 0.368740 20 1 0 2.841178 1.619388 1.039986 21 1 0 2.644718 1.756619 -0.703500 22 6 0 0.855109 -0.218589 1.452859 23 1 0 1.538214 -0.203672 2.292063 24 1 0 0.077406 0.514332 1.624979 25 1 0 0.408152 -1.201203 1.391609 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4628108 0.7763021 0.7676713 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 524.7338538335 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.80D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987401 -0.157675 -0.012820 0.003698 Ang= -18.21 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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(RM062X) = -463.814857488 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002399046 0.003867950 0.003052677 2 8 0.001099988 -0.003065320 -0.001376728 3 6 0.000870715 -0.001254104 0.000676138 4 6 0.000980085 0.000079571 -0.001134049 5 1 0.002767718 0.000444082 -0.004364042 6 1 -0.005086958 0.001381321 -0.001269935 7 1 0.002349888 0.002948896 0.003662976 8 1 0.000643600 -0.004845210 0.000560195 9 1 -0.005281080 0.000949988 -0.000705140 10 1 0.002301464 0.002924753 0.004269556 11 8 0.005691614 -0.005104688 -0.002154815 12 8 -0.003297398 0.003060440 -0.001739930 13 6 -0.001152323 -0.001228494 -0.000600655 14 6 -0.000701297 0.000249472 -0.000729126 15 1 0.003764017 -0.000256286 0.003815061 16 1 -0.001892925 -0.005370005 -0.000814818 17 1 0.002623964 0.000795065 -0.004518665 18 6 -0.000704352 -0.000082141 -0.000993766 19 1 -0.003558814 0.003962373 0.000839418 20 1 0.003342418 0.000531841 0.003946333 21 1 0.002628276 0.001813604 -0.004428163 22 6 -0.000654914 -0.000270873 -0.001455011 23 1 0.002862095 -0.000206066 0.004516189 24 1 -0.004736283 0.003669652 0.001294506 25 1 -0.002460452 -0.004995821 -0.000348205 ------------------------------------------------------------------- Cartesian Forces: Max 0.005691614 RMS 0.002792590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009205767 RMS 0.002623867 Search for a local minimum. Step number 3 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.23D-03 DEPred=-6.51D-04 R=-1.89D+00 Trust test=-1.89D+00 RLast= 1.96D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.80405. Iteration 1 RMS(Cart)= 0.12234778 RMS(Int)= 0.00205647 Iteration 2 RMS(Cart)= 0.00974459 RMS(Int)= 0.00000846 Iteration 3 RMS(Cart)= 0.00001637 RMS(Int)= 0.00000124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45133 -0.00062 -0.01216 0.00000 -0.01216 3.43916 R2 1.83313 0.00313 0.00780 0.00000 0.00780 1.84093 R3 2.65796 0.00368 0.00736 0.00000 0.00736 2.66532 R4 2.65206 0.00337 0.00609 0.00000 0.00609 2.65815 R5 2.03912 0.00518 0.01060 0.00000 0.01060 2.04972 R6 2.05239 0.00541 0.01190 0.00000 0.01190 2.06429 R7 2.05415 0.00524 0.01201 0.00000 0.01201 2.06616 R8 2.04096 0.00490 0.01078 0.00000 0.01078 2.05174 R9 2.05260 0.00541 0.01183 0.00000 0.01183 2.06443 R10 2.05306 0.00566 0.01254 0.00000 0.01254 2.06560 R11 2.68011 -0.00033 0.00653 0.00000 0.00653 2.68664 R12 2.70618 0.00010 0.00425 0.00000 0.00425 2.71043 R13 2.85786 0.00621 0.01266 0.00000 0.01266 2.87051 R14 2.85691 0.00637 0.01288 0.00000 0.01288 2.86980 R15 2.85965 0.00625 0.01355 0.00000 0.01355 2.87321 R16 2.04533 0.00535 0.01205 0.00000 0.01205 2.05738 R17 2.04034 0.00574 0.01212 0.00000 0.01212 2.05246 R18 2.04451 0.00526 0.01170 0.00000 0.01170 2.05621 R19 2.04495 0.00536 0.01213 0.00000 0.01213 2.05707 R20 2.04423 0.00519 0.01182 0.00000 0.01182 2.05605 R21 2.04340 0.00543 0.01189 0.00000 0.01189 2.05529 R22 2.04503 0.00531 0.01204 0.00000 0.01204 2.05706 R23 2.04547 0.00610 0.01309 0.00000 0.01309 2.05856 R24 2.04322 0.00558 0.01217 0.00000 0.01217 2.05539 A1 2.82446 -0.00218 -0.01154 0.00000 -0.01154 2.81293 A2 1.93088 -0.00171 0.00274 0.00000 0.00274 1.93362 A3 2.25701 -0.00015 -0.00809 0.00000 -0.00809 2.24891 A4 1.96141 0.00179 0.00449 0.00000 0.00449 1.96589 A5 1.87960 -0.00040 -0.00356 0.00000 -0.00355 1.87605 A6 1.92901 0.00011 -0.00117 0.00000 -0.00117 1.92784 A7 1.92975 0.00007 0.00001 0.00000 0.00001 1.92976 A8 1.92235 -0.00009 0.00144 0.00000 0.00144 1.92379 A9 1.90163 0.00001 -0.00001 0.00000 -0.00001 1.90162 A10 1.90135 0.00029 0.00322 0.00000 0.00322 1.90457 A11 1.88674 -0.00071 -0.00524 0.00000 -0.00524 1.88150 A12 1.93232 0.00006 -0.00038 0.00000 -0.00037 1.93195 A13 1.93463 0.00000 -0.00030 0.00000 -0.00030 1.93434 A14 1.90801 0.00012 0.00067 0.00000 0.00067 1.90868 A15 1.90546 0.00026 0.00153 0.00000 0.00153 1.90699 A16 1.89642 0.00027 0.00369 0.00000 0.00369 1.90012 A17 1.78538 -0.00921 -0.02243 0.00000 -0.02243 1.76295 A18 1.92622 -0.00668 -0.01049 0.00000 -0.01049 1.91573 A19 1.92674 0.00000 -0.00350 0.00000 -0.00350 1.92323 A20 1.79113 0.00020 -0.00094 0.00000 -0.00094 1.79019 A21 1.93167 -0.00138 -0.00676 0.00000 -0.00676 1.92490 A22 1.93538 -0.00003 0.00402 0.00000 0.00403 1.93941 A23 1.94282 0.00048 0.00348 0.00000 0.00349 1.94630 A24 1.93091 0.00069 0.00317 0.00000 0.00318 1.93409 A25 1.91662 0.00044 0.00373 0.00000 0.00373 1.92035 A26 1.92850 0.00024 -0.00086 0.00000 -0.00086 1.92764 A27 1.91801 0.00052 0.00016 0.00000 0.00016 1.91817 A28 1.89961 -0.00030 0.00040 0.00000 0.00040 1.90001 A29 1.90010 -0.00039 -0.00048 0.00000 -0.00048 1.89962 A30 1.90060 -0.00053 -0.00302 0.00000 -0.00302 1.89758 A31 1.92410 0.00071 0.00234 0.00000 0.00234 1.92643 A32 1.91615 0.00003 0.00111 0.00000 0.00111 1.91726 A33 1.92226 0.00062 0.00162 0.00000 0.00162 1.92388 A34 1.90062 -0.00044 -0.00241 0.00000 -0.00241 1.89821 A35 1.89971 -0.00062 -0.00186 0.00000 -0.00185 1.89785 A36 1.90063 -0.00034 -0.00092 0.00000 -0.00092 1.89971 A37 1.91704 0.00086 0.00457 0.00000 0.00457 1.92162 A38 1.91943 0.00054 0.00037 0.00000 0.00037 1.91980 A39 1.93128 -0.00010 0.00063 0.00000 0.00063 1.93191 A40 1.89746 -0.00049 -0.00128 0.00000 -0.00128 1.89618 A41 1.89378 -0.00038 -0.00121 0.00000 -0.00121 1.89257 A42 1.90430 -0.00046 -0.00320 0.00000 -0.00320 1.90110 D1 0.51357 -0.00012 0.02790 0.00000 0.02790 0.54147 D2 -2.04395 -0.00047 0.02746 0.00000 0.02746 -2.01650 D3 0.10479 -0.00119 -0.02317 0.00000 -0.02317 0.08163 D4 0.44907 0.00013 -0.00425 0.00000 -0.00425 0.44482 D5 2.54969 -0.00016 -0.00537 0.00000 -0.00537 2.54432 D6 -1.62679 0.00032 -0.00210 0.00000 -0.00210 -1.62889 D7 3.11113 -0.00004 -0.00830 0.00000 -0.00830 3.10283 D8 -1.07143 -0.00033 -0.00943 0.00000 -0.00943 -1.08086 D9 1.03527 0.00015 -0.00615 0.00000 -0.00615 1.02912 D10 -0.56851 -0.00038 0.00313 0.00000 0.00313 -0.56537 D11 -2.65800 -0.00013 0.00578 0.00000 0.00578 -2.65222 D12 1.51924 -0.00051 0.00157 0.00000 0.00157 1.52082 D13 -3.11801 0.00019 0.00323 0.00000 0.00323 -3.11477 D14 1.07568 0.00045 0.00588 0.00000 0.00588 1.08156 D15 -1.03026 0.00006 0.00168 0.00000 0.00167 -1.02858 D16 1.87760 -0.00442 -0.12321 0.00000 -0.12321 1.75439 D17 1.03209 -0.00009 0.00726 0.00000 0.00726 1.03935 D18 3.09569 -0.00001 0.00983 0.00000 0.00983 3.10551 D19 -1.12684 0.00027 0.00994 0.00000 0.00994 -1.11690 D20 3.05952 0.00057 0.00255 0.00000 0.00255 3.06206 D21 -1.12799 0.00063 0.00490 0.00000 0.00490 -1.12309 D22 0.96982 0.00045 0.00071 0.00000 0.00071 0.97052 D23 1.08650 0.00035 0.00343 0.00000 0.00342 1.08993 D24 -3.10100 0.00040 0.00577 0.00000 0.00577 -3.09523 D25 -1.00320 0.00023 0.00158 0.00000 0.00158 -1.00161 D26 -1.07120 -0.00087 -0.00617 0.00000 -0.00617 -1.07736 D27 1.02449 -0.00081 -0.00382 0.00000 -0.00382 1.02067 D28 3.12229 -0.00099 -0.00801 0.00000 -0.00801 3.11428 D29 1.04576 -0.00038 0.00298 0.00000 0.00298 1.04874 D30 3.13962 -0.00045 0.00217 0.00000 0.00217 -3.14140 D31 -1.05085 -0.00047 0.00276 0.00000 0.00276 -1.04810 D32 3.10325 -0.00028 0.00022 0.00000 0.00022 3.10347 D33 -1.08608 -0.00036 -0.00059 0.00000 -0.00059 -1.08667 D34 1.00664 -0.00037 -0.00001 0.00000 -0.00001 1.00663 D35 -1.01543 0.00081 0.00991 0.00000 0.00991 -1.00552 D36 1.07843 0.00073 0.00910 0.00000 0.00910 1.08753 D37 -3.11204 0.00072 0.00969 0.00000 0.00969 -3.10236 D38 -3.09731 -0.00016 0.01474 0.00000 0.01474 -3.08257 D39 -1.00971 0.00011 0.01625 0.00000 0.01625 -0.99346 D40 1.09541 -0.00018 0.01290 0.00000 0.01290 1.10831 D41 1.03622 0.00049 0.02159 0.00000 0.02159 1.05781 D42 3.12382 0.00076 0.02310 0.00000 0.02310 -3.13627 D43 -1.05425 0.00047 0.01975 0.00000 0.01975 -1.03450 D44 -1.12402 -0.00032 0.01155 0.00000 0.01155 -1.11247 D45 0.96358 -0.00005 0.01306 0.00000 0.01306 0.97664 D46 3.06870 -0.00033 0.00971 0.00000 0.00971 3.07841 Item Value Threshold Converged? Maximum Force 0.009206 0.000002 NO RMS Force 0.002624 0.000001 NO Maximum Displacement 0.462421 0.000006 NO RMS Displacement 0.131276 0.000004 NO Predicted change in Energy=-2.744938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.738303 -0.983181 -0.952250 2 8 0 -2.212864 -0.214178 -0.213034 3 6 0 -2.285385 1.153862 -0.548453 4 6 0 -2.839457 -0.505159 1.012253 5 1 0 -1.746490 1.290142 -1.479860 6 1 0 -3.326364 1.463567 -0.665640 7 1 0 -1.814983 1.764853 0.226698 8 1 0 -2.713884 -1.566140 1.205572 9 1 0 -3.905103 -0.269033 0.966523 10 1 0 -2.385460 0.065901 1.826239 11 8 0 0.162534 -1.099419 -1.304389 12 8 0 0.730406 0.173184 -1.022858 13 6 0 1.542644 0.091659 0.156480 14 6 0 2.655810 -0.922552 -0.042595 15 1 0 3.317648 -0.924270 0.821854 16 1 0 2.242856 -1.918905 -0.170651 17 1 0 3.234862 -0.668009 -0.927956 18 6 0 2.099560 1.499739 0.272220 19 1 0 1.290102 2.220158 0.375805 20 1 0 2.745284 1.571080 1.144992 21 1 0 2.678168 1.749370 -0.614233 22 6 0 0.685325 -0.251262 1.364425 23 1 0 1.294201 -0.253663 2.266759 24 1 0 -0.106809 0.487416 1.480809 25 1 0 0.236102 -1.235192 1.249975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.819928 0.000000 3 C 2.668982 1.410425 0.000000 4 C 2.915925 1.406633 2.344174 0.000000 5 H 2.542206 2.021220 1.084665 3.260108 0.000000 6 H 3.573063 2.063871 1.092377 2.632164 1.785786 7 H 3.178183 2.065971 1.093365 2.611436 1.772676 8 H 2.983111 2.022687 3.264755 1.085735 4.038037 9 H 3.770983 2.063500 2.635008 1.092450 3.615995 10 H 3.396130 2.065640 2.613970 1.093068 3.582923 11 O 0.974177 2.759932 3.411894 3.838219 3.063522 12 O 1.870634 3.077126 3.206522 4.164823 2.755260 13 C 2.754502 3.786016 4.034725 4.504591 3.864242 14 C 3.514421 4.922889 5.383567 5.611139 5.132445 15 H 4.427376 5.671137 6.131097 6.174289 5.987237 16 H 3.220836 4.770884 5.485399 5.406278 5.284590 17 H 3.985721 5.513148 5.825493 6.378737 5.380783 18 C 3.964553 4.665831 4.474469 5.381556 4.231526 19 H 4.017404 4.306215 3.843871 4.988554 3.678221 20 H 4.801880 5.441931 5.324421 5.959675 5.210068 21 H 4.387866 5.285705 4.999581 6.178393 4.531865 22 C 2.815920 3.299887 3.802446 3.551419 4.047173 23 H 3.876247 4.295398 4.766549 4.327143 5.066191 24 H 2.912252 2.792276 3.050942 2.944845 3.478287 25 H 2.421316 3.029901 3.911498 3.169940 4.214259 6 7 8 9 10 6 H 0.000000 7 H 1.780819 0.000000 8 H 3.613266 3.586326 0.000000 9 H 2.449652 3.008760 1.777254 0.000000 10 H 3.008028 2.402169 1.776696 1.777809 0.000000 11 O 4.375992 3.802480 3.845973 4.732045 4.201319 12 O 4.272011 3.251739 4.455814 5.063708 4.223445 13 C 5.124964 3.752088 4.686888 5.519439 4.268344 14 C 6.470561 5.223280 5.550292 6.670156 5.466625 15 H 7.215075 5.824903 6.077714 7.253854 5.874919 16 H 6.534703 5.494908 5.156327 6.466269 5.417411 17 H 6.903776 5.723022 6.383272 7.397792 6.301765 18 C 5.506500 3.923774 5.782733 6.298141 4.958454 19 H 4.792577 3.141828 5.572833 5.790956 4.500482 20 H 6.336787 4.655840 6.296692 6.902573 5.390195 21 H 6.011550 4.571193 6.586237 7.064856 5.867734 22 C 4.812012 3.407445 3.648117 4.607675 3.121472 23 H 5.735632 4.231227 4.348961 5.359441 3.719689 24 H 3.990695 2.474368 3.330118 3.906883 2.342914 25 H 4.862515 3.775489 2.968824 4.261852 2.982870 11 12 13 14 15 11 O 0.000000 12 O 1.421709 0.000000 13 C 2.336131 1.434299 0.000000 14 C 2.799970 2.422547 1.519011 0.000000 15 H 3.808718 3.361724 2.150692 1.088717 0.000000 16 H 2.506922 2.718565 2.153991 1.086116 1.769052 17 H 3.125223 2.643655 2.148651 1.088098 1.770412 18 C 3.604634 2.304681 1.518631 2.505198 2.767970 19 H 3.887680 2.541578 2.154620 3.452078 3.767935 20 H 4.449903 3.273136 2.147600 2.763434 2.580463 21 H 3.862684 2.538722 2.152073 2.732478 3.101553 22 C 2.848728 2.425141 1.520435 2.512598 2.770640 23 H 3.840453 3.364766 2.152731 2.763062 2.575228 24 H 3.216818 2.658575 2.152015 3.455551 3.762178 25 H 2.559028 2.719123 2.159472 2.761063 3.126641 16 17 18 19 20 16 H 0.000000 17 H 1.767010 0.000000 18 C 3.450187 2.725521 0.000000 19 H 4.282312 3.717983 1.088557 0.000000 20 H 3.763422 3.090359 1.088017 1.769324 0.000000 21 H 3.720551 2.500411 1.087613 1.768769 1.769509 22 C 2.750162 3.453814 2.501795 2.729660 2.759078 23 H 3.100636 3.760858 2.775105 3.113763 2.587217 24 H 3.746816 4.278309 2.711743 2.484912 3.069453 25 H 2.552000 3.749352 3.450844 3.716790 3.765923 21 22 23 24 25 21 H 0.000000 22 C 3.448048 0.000000 23 H 3.771952 1.088551 0.000000 24 H 3.706457 1.089343 1.769109 0.000000 25 H 4.283289 1.087666 1.765452 1.771511 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.715596 -1.229294 -0.638358 2 8 0 -2.216299 -0.306113 -0.182546 3 6 0 -2.296199 0.905294 -0.900465 4 6 0 -2.869088 -0.242088 1.061795 5 1 0 -1.736448 0.776464 -1.820563 6 1 0 -3.337480 1.149302 -1.122909 7 1 0 -1.851713 1.722382 -0.325795 8 1 0 -2.736196 -1.199643 1.556010 9 1 0 -3.935925 -0.048322 0.928519 10 1 0 -2.441491 0.547697 1.684850 11 8 0 0.194782 -1.426121 -0.923827 12 8 0 0.741161 -0.116486 -1.010902 13 6 0 1.525421 0.160510 0.157611 14 6 0 2.654541 -0.847905 0.282442 15 1 0 3.295188 -0.588122 1.123506 16 1 0 2.256162 -1.846018 0.439646 17 1 0 3.251973 -0.849516 -0.626969 18 6 0 2.063332 1.551765 -0.127522 19 1 0 1.243466 2.256811 -0.252766 20 1 0 2.686840 1.883598 0.700069 21 1 0 2.660403 1.545129 -1.036567 22 6 0 0.643000 0.165682 1.395767 23 1 0 1.229793 0.434802 2.272232 24 1 0 -0.160066 0.892212 1.277840 25 1 0 0.207894 -0.817259 1.561679 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3977671 0.8277469 0.8141885 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 529.3094697421 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.71D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Lowest energy guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999558 -0.029604 -0.002557 0.001125 Ang= -3.41 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991669 0.128381 0.010226 -0.002609 Ang= 14.80 deg. 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(RM062X) = -463.816194874 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000122500 0.000936960 0.000389762 2 8 -0.000461860 -0.000803841 -0.000222247 3 6 0.000388545 -0.000679634 0.000314294 4 6 0.000051917 0.000170691 -0.000450991 5 1 0.000549641 0.000149358 -0.001042530 6 1 -0.000976442 0.000392080 -0.000240603 7 1 0.000548876 0.000650758 0.000714308 8 1 0.000117854 -0.000997972 0.000155202 9 1 -0.001079309 0.000207957 -0.000072587 10 1 0.000278306 0.000429434 0.000904747 11 8 0.000881950 -0.000194183 -0.000388961 12 8 -0.000920914 -0.000350965 -0.000371196 13 6 -0.000230122 0.000066511 -0.000201672 14 6 -0.000063460 -0.000081065 -0.000283971 15 1 0.000694886 -0.000071442 0.000800748 16 1 -0.000302441 -0.001130245 -0.000182012 17 1 0.000620759 0.000085233 -0.000826050 18 6 -0.000079796 0.000241838 -0.000165588 19 1 -0.000656609 0.000817592 0.000070354 20 1 0.000597701 0.000134250 0.000791316 21 1 0.000594463 0.000381975 -0.000818782 22 6 -0.000043956 0.000118424 -0.000016004 23 1 0.000520391 -0.000089429 0.000898766 24 1 -0.000592078 0.000659211 0.000187068 25 1 -0.000560801 -0.001043496 0.000056629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130245 RMS 0.000549041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001614693 RMS 0.000557566 Search for a local minimum. Step number 4 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00408 0.00431 0.00433 0.01196 Eigenvalues --- 0.01368 0.01506 0.01562 0.01724 0.03860 Eigenvalues --- 0.04801 0.05655 0.05693 0.05699 0.05735 Eigenvalues --- 0.05747 0.05752 0.05830 0.06158 0.07430 Eigenvalues --- 0.07758 0.07783 0.08086 0.08097 0.13463 Eigenvalues --- 0.15885 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16018 Eigenvalues --- 0.16097 0.16700 0.20710 0.21033 0.24990 Eigenvalues --- 0.29701 0.29868 0.30417 0.31218 0.33629 Eigenvalues --- 0.33805 0.33885 0.33888 0.33999 0.34299 Eigenvalues --- 0.34311 0.34350 0.34385 0.34410 0.34421 Eigenvalues --- 0.34568 0.34676 0.34849 0.36310 0.41026 Eigenvalues --- 0.43209 0.44032 0.45229 0.52433 RFO step: Lambda=-2.46125625D-04 EMin= 2.60217609D-03 Quartic linear search produced a step of -0.02615. Iteration 1 RMS(Cart)= 0.11020338 RMS(Int)= 0.00345517 Iteration 2 RMS(Cart)= 0.00827586 RMS(Int)= 0.00001344 Iteration 3 RMS(Cart)= 0.00003739 RMS(Int)= 0.00000105 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43916 0.00030 -0.00008 0.00206 0.00199 3.44115 R2 1.84093 0.00065 0.00005 0.00004 0.00009 1.84102 R3 2.66532 0.00053 0.00005 0.00044 0.00049 2.66581 R4 2.65815 0.00079 0.00004 0.00079 0.00083 2.65898 R5 2.04972 0.00119 0.00007 0.00172 0.00179 2.05151 R6 2.06429 0.00107 0.00008 0.00153 0.00160 2.06590 R7 2.06616 0.00111 0.00008 0.00155 0.00163 2.06779 R8 2.05174 0.00101 0.00007 0.00138 0.00145 2.05319 R9 2.06443 0.00110 0.00008 0.00159 0.00166 2.06610 R10 2.06560 0.00102 0.00008 0.00150 0.00158 2.06718 R11 2.68664 -0.00043 0.00004 -0.00152 -0.00148 2.68516 R12 2.71043 0.00053 0.00003 -0.00004 -0.00002 2.71042 R13 2.87051 0.00156 0.00008 0.00291 0.00299 2.87351 R14 2.86980 0.00161 0.00008 0.00300 0.00308 2.87288 R15 2.87321 0.00136 0.00009 0.00258 0.00266 2.87587 R16 2.05738 0.00106 0.00008 0.00145 0.00152 2.05890 R17 2.05246 0.00118 0.00008 0.00168 0.00176 2.05422 R18 2.05621 0.00102 0.00007 0.00140 0.00147 2.05768 R19 2.05707 0.00103 0.00008 0.00139 0.00147 2.05855 R20 2.05605 0.00100 0.00008 0.00133 0.00141 2.05746 R21 2.05529 0.00107 0.00008 0.00149 0.00157 2.05686 R22 2.05706 0.00104 0.00008 0.00139 0.00147 2.05853 R23 2.05856 0.00090 0.00008 0.00143 0.00151 2.06007 R24 2.05539 0.00117 0.00008 0.00165 0.00173 2.05712 A1 2.81293 0.00123 -0.00007 0.00210 0.00203 2.81496 A2 1.93362 -0.00116 0.00002 -0.00546 -0.00544 1.92817 A3 2.24891 0.00074 -0.00005 0.00315 0.00310 2.25201 A4 1.96589 0.00048 0.00003 0.00093 0.00096 1.96685 A5 1.87605 -0.00007 -0.00002 -0.00025 -0.00027 1.87578 A6 1.92784 0.00019 -0.00001 0.00092 0.00091 1.92875 A7 1.92976 0.00007 0.00000 0.00031 0.00031 1.93006 A8 1.92379 -0.00012 0.00001 -0.00085 -0.00085 1.92295 A9 1.90162 -0.00005 0.00000 -0.00035 -0.00035 1.90127 A10 1.90457 -0.00002 0.00002 0.00020 0.00022 1.90479 A11 1.88150 -0.00009 -0.00003 -0.00018 -0.00021 1.88129 A12 1.93195 -0.00009 0.00000 -0.00010 -0.00010 1.93185 A13 1.93434 0.00038 0.00000 0.00115 0.00114 1.93548 A14 1.90868 -0.00001 0.00000 -0.00033 -0.00033 1.90835 A15 1.90699 -0.00010 0.00001 -0.00029 -0.00028 1.90671 A16 1.90012 -0.00010 0.00002 -0.00026 -0.00024 1.89988 A17 1.76295 0.00053 -0.00014 -0.00295 -0.00310 1.75985 A18 1.91573 0.00049 -0.00007 -0.00073 -0.00080 1.91494 A19 1.92323 -0.00027 -0.00002 -0.00151 -0.00153 1.92170 A20 1.79019 -0.00010 -0.00001 -0.00057 -0.00057 1.78962 A21 1.92490 0.00027 -0.00004 -0.00080 -0.00084 1.92407 A22 1.93941 0.00021 0.00003 0.00115 0.00117 1.94058 A23 1.94630 -0.00004 0.00002 0.00046 0.00048 1.94678 A24 1.93409 -0.00007 0.00002 0.00114 0.00116 1.93525 A25 1.92035 0.00007 0.00002 0.00010 0.00013 1.92048 A26 1.92764 0.00016 -0.00001 0.00069 0.00068 1.92833 A27 1.91817 0.00019 0.00000 0.00086 0.00086 1.91903 A28 1.90001 -0.00012 0.00000 -0.00060 -0.00059 1.89942 A29 1.89962 -0.00012 0.00000 -0.00044 -0.00044 1.89917 A30 1.89758 -0.00019 -0.00002 -0.00065 -0.00067 1.89691 A31 1.92643 0.00021 0.00001 0.00079 0.00080 1.92724 A32 1.91726 0.00003 0.00001 -0.00007 -0.00007 1.91720 A33 1.92388 0.00015 0.00001 0.00064 0.00065 1.92453 A34 1.89821 -0.00011 -0.00002 -0.00034 -0.00036 1.89785 A35 1.89785 -0.00018 -0.00001 -0.00058 -0.00059 1.89726 A36 1.89971 -0.00010 -0.00001 -0.00047 -0.00047 1.89924 A37 1.92162 0.00006 0.00003 0.00022 0.00024 1.92186 A38 1.91980 -0.00002 0.00000 0.00025 0.00025 1.92005 A39 1.93191 0.00028 0.00000 0.00062 0.00063 1.93254 A40 1.89618 -0.00007 -0.00001 -0.00032 -0.00033 1.89585 A41 1.89257 -0.00017 -0.00001 -0.00057 -0.00058 1.89199 A42 1.90110 -0.00008 -0.00002 -0.00023 -0.00025 1.90085 D1 0.54147 -0.00057 0.00018 -0.12436 -0.12418 0.41729 D2 -2.01650 -0.00071 0.00017 -0.12139 -0.12121 -2.13770 D3 0.08163 -0.00071 -0.00015 -0.03546 -0.03560 0.04602 D4 0.44482 -0.00014 -0.00003 0.00192 0.00189 0.44672 D5 2.54432 -0.00022 -0.00003 0.00127 0.00123 2.54554 D6 -1.62889 -0.00008 -0.00001 0.00232 0.00231 -1.62658 D7 3.10283 0.00018 -0.00005 0.00069 0.00064 3.10347 D8 -1.08086 0.00010 -0.00006 0.00003 -0.00003 -1.08089 D9 1.02912 0.00024 -0.00004 0.00109 0.00105 1.03017 D10 -0.56537 -0.00019 0.00002 -0.00334 -0.00332 -0.56869 D11 -2.65222 -0.00007 0.00004 -0.00277 -0.00273 -2.65496 D12 1.52082 -0.00014 0.00001 -0.00314 -0.00313 1.51769 D13 -3.11477 0.00009 0.00002 0.00135 0.00137 -3.11340 D14 1.08156 0.00021 0.00004 0.00192 0.00196 1.08352 D15 -1.02858 0.00014 0.00001 0.00155 0.00156 -1.02702 D16 1.75439 0.00139 -0.00079 0.00172 0.00094 1.75533 D17 1.03935 -0.00030 0.00005 -0.01096 -0.01091 1.02844 D18 3.10551 -0.00023 0.00006 -0.01062 -0.01055 3.09496 D19 -1.11690 -0.00025 0.00006 -0.00996 -0.00989 -1.12680 D20 3.06206 -0.00009 0.00002 0.00008 0.00010 3.06216 D21 -1.12309 -0.00009 0.00003 -0.00015 -0.00012 -1.12321 D22 0.97052 -0.00010 0.00000 0.00002 0.00002 0.97055 D23 1.08993 0.00007 0.00002 0.00099 0.00101 1.09094 D24 -3.09523 0.00006 0.00004 0.00076 0.00079 -3.09443 D25 -1.00161 0.00005 0.00001 0.00093 0.00094 -1.00067 D26 -1.07736 0.00003 -0.00004 -0.00168 -0.00172 -1.07909 D27 1.02067 0.00003 -0.00002 -0.00192 -0.00194 1.01872 D28 3.11428 0.00002 -0.00005 -0.00174 -0.00179 3.11249 D29 1.04874 0.00016 0.00002 -0.00123 -0.00121 1.04753 D30 -3.14140 0.00016 0.00001 -0.00121 -0.00120 3.14059 D31 -1.04810 0.00015 0.00002 -0.00143 -0.00142 -1.04951 D32 3.10347 -0.00011 0.00000 -0.00278 -0.00278 3.10068 D33 -1.08667 -0.00011 0.00000 -0.00276 -0.00276 -1.08944 D34 1.00663 -0.00012 0.00000 -0.00298 -0.00298 1.00364 D35 -1.00552 -0.00007 0.00006 -0.00052 -0.00045 -1.00597 D36 1.08753 -0.00006 0.00006 -0.00049 -0.00043 1.08710 D37 -3.10236 -0.00007 0.00006 -0.00071 -0.00065 -3.10301 D38 -3.08257 -0.00007 0.00009 -0.00309 -0.00299 -3.08557 D39 -0.99346 -0.00013 0.00010 -0.00319 -0.00309 -0.99655 D40 1.10831 -0.00007 0.00008 -0.00291 -0.00283 1.10547 D41 1.05781 0.00011 0.00014 -0.00091 -0.00078 1.05703 D42 -3.13627 0.00004 0.00015 -0.00102 -0.00087 -3.13714 D43 -1.03450 0.00011 0.00013 -0.00074 -0.00062 -1.03511 D44 -1.11247 -0.00008 0.00007 -0.00358 -0.00351 -1.11598 D45 0.97664 -0.00015 0.00008 -0.00369 -0.00361 0.97303 D46 3.07841 -0.00009 0.00006 -0.00341 -0.00335 3.07506 Item Value Threshold Converged? Maximum Force 0.001615 0.000002 NO RMS Force 0.000558 0.000001 NO Maximum Displacement 0.387488 0.000006 NO RMS Displacement 0.115772 0.000004 NO Predicted change in Energy=-1.285471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.737651 -1.017809 -0.931750 2 8 0 -2.210029 -0.228794 -0.206824 3 6 0 -2.178471 1.165266 -0.420429 4 6 0 -2.926620 -0.584505 0.950678 5 1 0 -1.576519 1.345873 -1.305634 6 1 0 -3.189983 1.553347 -0.566649 7 1 0 -1.718509 1.674734 0.431748 8 1 0 -2.876044 -1.664949 1.053485 9 1 0 -3.972568 -0.277306 0.867056 10 1 0 -2.490757 -0.117028 1.838436 11 8 0 0.163603 -1.147054 -1.278385 12 8 0 0.724726 0.138101 -1.049153 13 6 0 1.536403 0.107886 0.132989 14 6 0 2.645403 -0.921067 -0.020572 15 1 0 3.308552 -0.886864 0.843213 16 1 0 2.227637 -1.921260 -0.102756 17 1 0 3.225869 -0.710690 -0.917486 18 6 0 2.099387 1.519181 0.182913 19 1 0 1.292694 2.248026 0.251349 20 1 0 2.744833 1.629123 1.052805 21 1 0 2.680752 1.725143 -0.713918 22 6 0 0.675743 -0.176361 1.355476 23 1 0 1.284483 -0.142716 2.258217 24 1 0 -0.112464 0.572084 1.438982 25 1 0 0.219930 -1.162392 1.284895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.820978 0.000000 3 C 2.665189 1.410684 0.000000 4 C 2.919397 1.407069 2.345498 0.000000 5 H 2.535840 2.021953 1.085611 3.261913 0.000000 6 H 3.571845 2.065384 1.093226 2.634778 1.786731 7 H 3.173484 2.067072 1.094225 2.613997 1.773924 8 H 2.988758 2.023485 3.266366 1.086502 4.039709 9 H 3.774750 2.064489 2.637691 1.093330 3.618887 10 H 3.399812 2.067459 2.616156 1.093903 3.586235 11 O 0.974227 2.761444 3.401209 3.851579 3.040305 12 O 1.867741 3.075211 3.143075 4.225377 2.611556 13 C 2.751759 3.776847 3.901873 4.589836 3.645892 14 C 3.504947 4.908070 5.270904 5.666042 4.961353 15 H 4.420339 5.656003 5.992950 6.243424 5.785030 16 H 3.208798 4.750595 5.389003 5.427983 5.156809 17 H 3.975426 5.503295 5.742227 6.431103 5.238611 18 C 3.965801 4.666732 4.334668 5.502337 3.969647 19 H 4.023394 4.314352 3.697653 5.129805 3.386806 20 H 4.803374 5.439594 5.159894 6.089003 4.931181 21 H 4.388247 5.291007 4.900168 6.288718 4.314897 22 C 2.817290 3.281952 3.619439 3.647939 3.804127 23 H 3.876945 4.277318 4.569247 4.431503 4.806481 24 H 2.922155 2.783858 2.842123 3.081495 3.205483 25 H 2.418962 3.000255 3.752126 3.216586 4.028580 6 7 8 9 10 6 H 0.000000 7 H 1.782349 0.000000 8 H 3.616741 3.588861 0.000000 9 H 2.453414 3.013426 1.778391 0.000000 10 H 3.010565 2.405317 1.777822 1.779053 0.000000 11 O 4.364089 3.798603 3.865913 4.739967 4.221511 12 O 4.190546 3.244026 4.542865 5.090088 4.329272 13 C 4.991750 3.624737 4.843546 5.570995 4.379173 14 C 6.361812 5.097696 5.673916 6.708193 5.521099 15 H 7.083311 5.657069 6.236895 7.306630 5.934232 16 H 6.452805 5.365532 5.239289 6.487346 5.411721 17 H 6.812643 5.653101 6.482953 7.428991 6.373959 18 C 5.342326 3.829157 5.970887 6.368992 5.146588 19 H 4.609348 3.070594 5.773488 5.871914 4.735697 20 H 6.152269 4.506574 6.514995 6.985159 5.574734 21 H 5.875094 4.546272 6.744954 7.125724 6.054140 22 C 4.650838 3.164216 3.862937 4.674991 3.203669 23 H 5.556739 3.956902 4.591139 5.439672 3.798594 24 H 3.802178 2.193111 3.576352 3.993616 2.508130 25 H 4.736133 3.540436 3.145022 4.305230 2.957536 11 12 13 14 15 11 O 0.000000 12 O 1.420926 0.000000 13 C 2.334830 1.434291 0.000000 14 C 2.791504 2.422564 1.520595 0.000000 15 H 3.802576 3.362701 2.152780 1.089523 0.000000 16 H 2.498347 2.719444 2.156575 1.087045 1.770087 17 H 3.114183 2.644522 2.151246 1.088878 1.771422 18 C 3.604368 2.305442 1.520262 2.508855 2.772567 19 H 3.891208 2.542769 2.157221 3.456431 3.773794 20 H 4.450209 3.274478 2.149541 2.768663 2.586870 21 H 3.860593 2.541087 2.154600 2.735764 3.105055 22 C 2.853377 2.425599 1.521844 2.515483 2.774692 23 H 3.843517 3.366138 2.154730 2.766010 2.579312 24 H 3.227341 2.660836 2.154033 3.459137 3.766539 25 H 2.563944 2.719169 2.161850 2.765032 3.132186 16 17 18 19 20 16 H 0.000000 17 H 1.767974 0.000000 18 C 3.454662 2.729865 0.000000 19 H 4.287476 3.722545 1.089336 0.000000 20 H 3.769354 3.096477 1.088761 1.770334 0.000000 21 H 3.724927 2.504371 1.088444 1.769704 1.770490 22 C 2.753087 3.457602 2.505301 2.734479 2.762700 23 H 3.102733 3.765192 2.780802 3.121416 2.593271 24 H 3.750972 4.282863 2.714220 2.488719 3.070930 25 H 2.555845 3.753690 3.455078 3.721557 3.771148 21 22 23 24 25 21 H 0.000000 22 C 3.452270 0.000000 23 H 3.777836 1.089329 0.000000 24 H 3.710334 1.090143 1.770182 0.000000 25 H 4.288211 1.088579 1.766457 1.772748 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.718925 -1.198470 -0.700856 2 8 0 -2.212880 -0.265561 -0.238534 3 6 0 -2.160116 1.042562 -0.763947 4 6 0 -2.979771 -0.347307 0.938343 5 1 0 -1.520559 1.016124 -1.640771 6 1 0 -3.161234 1.386055 -1.037657 7 1 0 -1.731195 1.734000 -0.032327 8 1 0 -2.943108 -1.375456 1.287701 9 1 0 -4.018599 -0.068238 0.742566 10 1 0 -2.576771 0.311385 1.713158 11 8 0 0.194679 -1.402957 -0.970356 12 8 0 0.757290 -0.099022 -1.017812 13 6 0 1.519186 0.142913 0.173058 14 6 0 2.624369 -0.892997 0.305984 15 1 0 3.251583 -0.661376 1.166225 16 1 0 2.201458 -1.885756 0.437295 17 1 0 3.243207 -0.893153 -0.589948 18 6 0 2.092181 1.528576 -0.077570 19 1 0 1.289875 2.253094 -0.211847 20 1 0 2.702129 1.835307 0.770534 21 1 0 2.711874 1.524141 -0.972371 22 6 0 0.606309 0.145501 1.390702 23 1 0 1.177550 0.385457 2.286662 24 1 0 -0.177974 0.892564 1.267376 25 1 0 0.145031 -0.830846 1.528450 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4197425 0.8348565 0.8115548 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 530.0322375402 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.70D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999556 -0.027412 0.009418 0.006967 Ang= -3.42 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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(RM062X) = -463.815974396 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000024709 0.000377083 0.000027211 2 8 -0.000148908 -0.000343766 -0.000036886 3 6 -0.000472319 0.000108441 -0.000713144 4 6 0.000048571 0.000085519 -0.000120862 5 1 0.000141587 0.000089130 -0.000278787 6 1 -0.000563267 0.000143443 0.000101564 7 1 -0.000410633 0.000631151 0.000046483 8 1 -0.000026369 -0.000471327 -0.000043049 9 1 -0.000461409 0.000161733 -0.000028973 10 1 0.000507507 0.000305261 0.000502200 11 8 0.000090363 -0.000304923 -0.000310245 12 8 0.000187792 -0.000192001 -0.000301520 13 6 0.000256099 0.000034829 -0.000201827 14 6 -0.000065556 0.000070385 0.000066808 15 1 0.000364498 0.000022835 0.000409460 16 1 -0.000133928 -0.000437442 -0.000029155 17 1 0.000262631 0.000059624 -0.000425260 18 6 0.000001911 -0.000136742 -0.000007708 19 1 -0.000415663 0.000425403 0.000039784 20 1 0.000269540 0.000103756 0.000431646 21 1 0.000255437 0.000109089 -0.000401785 22 6 0.000107579 -0.000064359 0.000201934 23 1 0.000277114 -0.000032783 0.000444424 24 1 0.000161070 -0.000241026 0.000585945 25 1 -0.000208936 -0.000503312 0.000041742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713144 RMS 0.000290519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005623989 RMS 0.000995388 Search for a local minimum. Step number 5 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= 2.20D-04 DEPred=-1.29D-04 R=-1.72D+00 Trust test=-1.72D+00 RLast= 1.79D-01 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 0 Eigenvalues --- 0.00404 0.00430 0.00432 0.00511 0.01202 Eigenvalues --- 0.01485 0.01551 0.01723 0.02190 0.04290 Eigenvalues --- 0.05424 0.05670 0.05692 0.05701 0.05728 Eigenvalues --- 0.05744 0.05748 0.05859 0.06678 0.07747 Eigenvalues --- 0.07751 0.08031 0.08078 0.09181 0.13045 Eigenvalues --- 0.15703 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.16112 Eigenvalues --- 0.16336 0.17036 0.18298 0.20975 0.25231 Eigenvalues --- 0.28590 0.29810 0.29869 0.30248 0.33727 Eigenvalues --- 0.33828 0.33888 0.33987 0.34233 0.34300 Eigenvalues --- 0.34312 0.34357 0.34385 0.34404 0.34422 Eigenvalues --- 0.34488 0.34673 0.34697 0.35317 0.40738 Eigenvalues --- 0.42564 0.43839 0.45064 0.51061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.82803783D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.23844 0.76156 Iteration 1 RMS(Cart)= 0.09094879 RMS(Int)= 0.00155277 Iteration 2 RMS(Cart)= 0.00389970 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000643 RMS(Int)= 0.00000168 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44115 0.00120 -0.00151 -0.00113 -0.00264 3.43851 R2 1.84102 0.00126 -0.00007 0.00271 0.00264 1.84366 R3 2.66581 0.00106 -0.00037 0.00223 0.00185 2.66766 R4 2.65898 0.00020 -0.00063 0.00195 0.00132 2.66030 R5 2.05151 0.00032 -0.00136 0.00324 0.00188 2.05339 R6 2.06590 0.00056 -0.00122 0.00358 0.00236 2.06826 R7 2.06779 0.00016 -0.00124 0.00364 0.00240 2.07018 R8 2.05319 0.00046 -0.00110 0.00328 0.00218 2.05537 R9 2.06610 0.00049 -0.00127 0.00357 0.00231 2.06840 R10 2.06718 0.00074 -0.00120 0.00366 0.00245 2.06963 R11 2.68516 -0.00006 0.00113 0.00227 0.00340 2.68856 R12 2.71042 0.00161 0.00001 0.00189 0.00190 2.71231 R13 2.87351 0.00050 -0.00228 0.00387 0.00159 2.87510 R14 2.87288 0.00051 -0.00235 0.00397 0.00162 2.87450 R15 2.87587 0.00099 -0.00203 0.00393 0.00190 2.87777 R16 2.05890 0.00055 -0.00116 0.00364 0.00248 2.06138 R17 2.05422 0.00046 -0.00134 0.00366 0.00233 2.05654 R18 2.05768 0.00050 -0.00112 0.00353 0.00241 2.06009 R19 2.05855 0.00059 -0.00112 0.00367 0.00255 2.06109 R20 2.05746 0.00052 -0.00107 0.00357 0.00250 2.05996 R21 2.05686 0.00049 -0.00120 0.00359 0.00239 2.05925 R22 2.05853 0.00052 -0.00112 0.00365 0.00253 2.06106 R23 2.06007 -0.00024 -0.00115 0.00358 0.00243 2.06250 R24 2.05712 0.00054 -0.00131 0.00368 0.00236 2.05948 A1 2.81496 0.00293 -0.00155 -0.00108 -0.00263 2.81233 A2 1.92817 0.00151 0.00415 0.00079 0.00493 1.93310 A3 2.25201 -0.00091 -0.00236 -0.00082 -0.00318 2.24882 A4 1.96685 -0.00033 -0.00073 0.00168 0.00095 1.96780 A5 1.87578 0.00004 0.00021 -0.00109 -0.00088 1.87490 A6 1.92875 -0.00040 -0.00069 -0.00030 -0.00100 1.92775 A7 1.93006 0.00092 -0.00023 0.00017 -0.00006 1.93001 A8 1.92295 0.00005 0.00064 0.00039 0.00103 1.92398 A9 1.90127 -0.00012 0.00027 -0.00006 0.00021 1.90148 A10 1.90479 -0.00047 -0.00017 0.00086 0.00070 1.90548 A11 1.88129 -0.00004 0.00016 -0.00159 -0.00143 1.87986 A12 1.93185 0.00007 0.00007 -0.00040 -0.00032 1.93152 A13 1.93548 -0.00029 -0.00087 0.00058 -0.00029 1.93519 A14 1.90835 0.00001 0.00025 0.00010 0.00035 1.90870 A15 1.90671 0.00011 0.00022 0.00038 0.00059 1.90730 A16 1.89988 0.00014 0.00018 0.00091 0.00109 1.90097 A17 1.75985 0.00194 0.00236 -0.00059 0.00177 1.76163 A18 1.91494 -0.00073 0.00061 -0.00094 -0.00033 1.91460 A19 1.92170 -0.00031 0.00117 -0.00161 -0.00044 1.92126 A20 1.78962 -0.00034 0.00044 -0.00056 -0.00012 1.78949 A21 1.92407 0.00100 0.00064 0.00039 0.00103 1.92510 A22 1.94058 0.00035 -0.00089 0.00078 -0.00010 1.94047 A23 1.94678 -0.00079 -0.00037 0.00059 0.00023 1.94701 A24 1.93525 0.00016 -0.00089 0.00028 -0.00060 1.93465 A25 1.92048 0.00002 -0.00010 0.00109 0.00099 1.92147 A26 1.92833 0.00005 -0.00052 -0.00021 -0.00073 1.92760 A27 1.91903 0.00002 -0.00065 0.00007 -0.00059 1.91844 A28 1.89942 -0.00003 0.00045 0.00013 0.00058 1.90000 A29 1.89917 -0.00002 0.00034 -0.00017 0.00017 1.89935 A30 1.89691 -0.00004 0.00051 -0.00093 -0.00042 1.89649 A31 1.92724 0.00004 -0.00061 0.00072 0.00011 1.92734 A32 1.91720 0.00004 0.00005 0.00039 0.00044 1.91764 A33 1.92453 0.00001 -0.00050 0.00046 -0.00004 1.92449 A34 1.89785 -0.00005 0.00027 -0.00070 -0.00043 1.89742 A35 1.89726 -0.00003 0.00045 -0.00061 -0.00016 1.89710 A36 1.89924 -0.00001 0.00036 -0.00029 0.00007 1.89931 A37 1.92186 -0.00015 -0.00019 0.00099 0.00081 1.92267 A38 1.92005 0.00081 -0.00019 -0.00014 -0.00033 1.91972 A39 1.93254 -0.00003 -0.00048 0.00074 0.00027 1.93280 A40 1.89585 -0.00036 0.00025 -0.00059 -0.00034 1.89551 A41 1.89199 -0.00006 0.00044 -0.00047 -0.00003 1.89196 A42 1.90085 -0.00023 0.00019 -0.00058 -0.00039 1.90046 D1 0.41729 0.00259 0.09457 -0.02917 0.06541 0.48269 D2 -2.13770 0.00201 0.09231 -0.03307 0.05924 -2.07846 D3 0.04602 0.00562 0.02711 -0.00316 0.02396 0.06998 D4 0.44672 0.00003 -0.00144 -0.00307 -0.00452 0.44220 D5 2.54554 -0.00012 -0.00094 -0.00345 -0.00439 2.54116 D6 -1.62658 -0.00037 -0.00176 -0.00245 -0.00421 -1.63079 D7 3.10347 0.00018 -0.00049 -0.00070 -0.00118 3.10229 D8 -1.08089 0.00003 0.00002 -0.00107 -0.00105 -1.08194 D9 1.03017 -0.00022 -0.00080 -0.00008 -0.00087 1.02930 D10 -0.56869 0.00049 0.00253 0.00314 0.00566 -0.56303 D11 -2.65496 0.00046 0.00208 0.00422 0.00630 -2.64865 D12 1.51769 0.00043 0.00239 0.00295 0.00533 1.52302 D13 -3.11340 -0.00058 -0.00104 -0.00057 -0.00161 -3.11502 D14 1.08352 -0.00062 -0.00149 0.00051 -0.00098 1.08255 D15 -1.02702 -0.00064 -0.00119 -0.00076 -0.00194 -1.02897 D16 1.75533 0.00540 -0.00071 0.05966 0.05895 1.81428 D17 1.02844 0.00073 0.00831 -0.00077 0.00754 1.03598 D18 3.09496 0.00081 0.00804 -0.00089 0.00715 3.10211 D19 -1.12680 0.00126 0.00754 -0.00069 0.00685 -1.11995 D20 3.06216 -0.00032 -0.00007 -0.00032 -0.00040 3.06176 D21 -1.12321 -0.00031 0.00009 0.00040 0.00050 -1.12272 D22 0.97055 -0.00032 -0.00002 -0.00084 -0.00086 0.96969 D23 1.09094 0.00007 -0.00077 0.00084 0.00006 1.09100 D24 -3.09443 0.00008 -0.00060 0.00156 0.00096 -3.09348 D25 -1.00067 0.00008 -0.00072 0.00032 -0.00040 -1.00107 D26 -1.07909 0.00019 0.00131 -0.00055 0.00076 -1.07832 D27 1.01872 0.00020 0.00148 0.00018 0.00166 1.02038 D28 3.11249 0.00019 0.00137 -0.00107 0.00030 3.11279 D29 1.04753 0.00047 0.00092 0.00172 0.00265 1.05017 D30 3.14059 0.00046 0.00091 0.00155 0.00247 -3.14013 D31 -1.04951 0.00048 0.00108 0.00173 0.00281 -1.04671 D32 3.10068 0.00008 0.00212 -0.00010 0.00202 3.10270 D33 -1.08944 0.00007 0.00211 -0.00027 0.00184 -1.08760 D34 1.00364 0.00009 0.00227 -0.00010 0.00218 1.00582 D35 -1.00597 -0.00057 0.00034 0.00145 0.00179 -1.00418 D36 1.08710 -0.00059 0.00033 0.00128 0.00161 1.08871 D37 -3.10301 -0.00057 0.00050 0.00145 0.00195 -3.10106 D38 -3.08557 -0.00028 0.00228 0.00034 0.00262 -3.08295 D39 -0.99655 -0.00031 0.00235 0.00014 0.00249 -0.99406 D40 1.10547 -0.00008 0.00216 -0.00019 0.00196 1.10744 D41 1.05703 -0.00003 0.00059 0.00171 0.00230 1.05933 D42 -3.13714 -0.00007 0.00066 0.00151 0.00217 -3.13496 D43 -1.03511 0.00016 0.00047 0.00118 0.00164 -1.03347 D44 -1.11598 -0.00002 0.00267 0.00005 0.00272 -1.11326 D45 0.97303 -0.00006 0.00275 -0.00015 0.00259 0.97563 D46 3.07506 0.00017 0.00255 -0.00049 0.00206 3.07712 Item Value Threshold Converged? Maximum Force 0.005624 0.000002 NO RMS Force 0.000995 0.000001 NO Maximum Displacement 0.273416 0.000006 NO RMS Displacement 0.093630 0.000004 NO Predicted change in Energy=-4.031548D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.758202 -1.006461 -0.908038 2 8 0 -2.245811 -0.216373 -0.219811 3 6 0 -2.267514 1.161566 -0.525768 4 6 0 -2.938879 -0.521432 0.966954 5 1 0 -1.678535 1.303899 -1.427742 6 1 0 -3.295312 1.501323 -0.687237 7 1 0 -1.819613 1.743630 0.287063 8 1 0 -2.847525 -1.591723 1.137620 9 1 0 -3.997189 -0.257690 0.874970 10 1 0 -2.511136 0.018354 1.818501 11 8 0 0.151121 -1.132984 -1.238133 12 8 0 0.709820 0.151506 -0.988971 13 6 0 1.562023 0.092962 0.164456 14 6 0 2.679971 -0.913715 -0.062613 15 1 0 3.373373 -0.899942 0.779363 16 1 0 2.272383 -1.917437 -0.166343 17 1 0 3.226147 -0.663300 -0.972236 18 6 0 2.107050 1.510833 0.244397 19 1 0 1.292379 2.225450 0.367783 20 1 0 2.782883 1.600625 1.094970 21 1 0 2.652959 1.757236 -0.665952 22 6 0 0.747985 -0.245542 1.406158 23 1 0 1.386892 -0.231046 2.289981 24 1 0 -0.049397 0.487431 1.540863 25 1 0 0.304526 -1.237198 1.318450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.819581 0.000000 3 C 2.669175 1.411665 0.000000 4 C 2.916539 1.407770 2.347644 0.000000 5 H 2.540643 2.022900 1.086605 3.264179 0.000000 6 H 3.574166 2.066499 1.094475 2.637220 1.789216 7 H 3.180858 2.068859 1.095494 2.616393 1.775900 8 H 2.982033 2.023924 3.268620 1.087656 4.041317 9 H 3.772374 2.065811 2.639721 1.094550 3.621767 10 H 3.399565 2.068868 2.619520 1.095201 3.589421 11 O 0.975622 2.760876 3.409137 3.845062 3.053193 12 O 1.871504 3.076150 3.177939 4.194221 2.687893 13 C 2.782521 3.839655 4.035304 4.612982 3.808238 14 C 3.541805 4.977381 5.385063 5.725851 5.077200 15 H 4.464145 5.748117 6.145958 6.326373 5.937171 16 H 3.250298 4.828101 5.497282 5.512753 5.251465 17 H 3.999615 5.541499 5.806013 6.464374 5.304080 18 C 3.984288 4.705967 4.455553 5.487585 4.143612 19 H 4.034583 4.338958 3.821403 5.080149 3.591587 20 H 4.832001 5.506169 5.322225 6.103939 5.133846 21 H 4.396891 5.300200 4.958379 6.255186 4.421275 22 C 2.864106 3.406969 3.847794 3.723168 4.039771 23 H 3.928107 4.415405 4.818972 4.532882 5.057109 24 H 2.954867 2.901646 3.105714 3.113885 3.483292 25 H 2.477879 3.148421 3.971222 3.339992 4.234534 6 7 8 9 10 6 H 0.000000 7 H 1.784842 0.000000 8 H 3.619054 3.592302 0.000000 9 H 2.455045 3.015419 1.780549 0.000000 10 H 3.015436 2.408337 1.780198 1.781798 0.000000 11 O 4.372752 3.805906 3.853118 4.737068 4.213811 12 O 4.237232 3.249793 4.496214 5.079139 4.274832 13 C 5.128603 3.764996 4.819681 5.615392 4.396824 14 C 6.475073 5.237366 5.696794 6.774503 5.599548 15 H 7.237980 5.847900 6.269489 7.399109 6.045704 16 H 6.554272 5.509394 5.293380 6.568609 5.528920 17 H 6.877227 5.730518 6.496380 7.466811 6.416330 18 C 5.482112 3.933789 5.913672 6.386472 5.102249 19 H 4.762808 3.150105 5.683508 5.865386 4.630614 20 H 6.334870 4.675055 6.472589 7.033570 5.572587 21 H 5.953811 4.572999 6.687579 7.117501 5.988664 22 C 4.876688 3.435365 3.848637 4.774827 3.295685 23 H 5.812742 4.265290 4.594526 5.566983 3.934351 24 H 4.065510 2.506733 3.509274 4.072306 2.521364 25 H 4.947839 3.802770 3.177076 4.434057 3.123206 11 12 13 14 15 11 O 0.000000 12 O 1.422723 0.000000 13 C 2.336845 1.435295 0.000000 14 C 2.797322 2.423702 1.521435 0.000000 15 H 3.808873 3.365571 2.155217 1.090835 0.000000 16 H 2.502770 2.720082 2.157718 1.088276 1.772522 17 H 3.122034 2.645013 2.152512 1.090152 1.773633 18 C 3.607398 2.306776 1.521118 2.510164 2.775176 19 H 3.893651 2.545860 2.159063 3.459047 3.777302 20 H 4.454454 3.277247 2.151605 2.769927 2.588653 21 H 3.865224 2.541357 2.156275 2.738380 3.109426 22 C 2.852380 2.428116 1.522849 2.517203 2.777369 23 H 3.845544 3.369911 2.157199 2.769979 2.583698 24 H 3.223161 2.662577 2.155639 3.461762 3.770948 25 H 2.563301 2.723409 2.163869 2.766715 3.134036 16 17 18 19 20 16 H 0.000000 17 H 1.769743 0.000000 18 C 3.456744 2.731195 0.000000 19 H 4.290596 3.725585 1.090684 0.000000 20 H 3.772040 3.097609 1.090086 1.772233 0.000000 21 H 3.727958 2.506262 1.089709 1.771725 1.772640 22 C 2.755319 3.460140 2.506312 2.735030 2.765137 23 H 3.108301 3.769848 2.781578 3.120600 2.594582 24 H 3.753480 4.285912 2.716328 2.489416 3.075684 25 H 2.557303 3.756657 3.457507 3.724185 3.774313 21 22 23 24 25 21 H 0.000000 22 C 3.454516 0.000000 23 H 3.780704 1.090668 0.000000 24 H 3.712837 1.091427 1.772093 0.000000 25 H 4.291809 1.089831 1.768539 1.774564 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.740876 -1.145724 -0.750228 2 8 0 -2.247208 -0.267256 -0.230485 3 6 0 -2.270221 1.041862 -0.758195 4 6 0 -2.963564 -0.380439 0.976097 5 1 0 -1.663050 1.040137 -1.659334 6 1 0 -3.296270 1.341318 -0.993621 7 1 0 -1.842975 1.753027 -0.042784 8 1 0 -2.869788 -1.407551 1.321413 9 1 0 -4.021161 -0.144887 0.821034 10 1 0 -2.557054 0.295166 1.736210 11 8 0 0.175949 -1.316270 -1.036906 12 8 0 0.721948 -0.003317 -0.990188 13 6 0 1.549801 0.135239 0.174085 14 6 0 2.678001 -0.884845 0.137239 15 1 0 3.353292 -0.727309 0.979312 16 1 0 2.278401 -1.895672 0.191037 17 1 0 3.241930 -0.781585 -0.789989 18 6 0 2.084965 1.551980 0.031796 19 1 0 1.263822 2.269742 0.020243 20 1 0 2.742076 1.785755 0.869556 21 1 0 2.648664 1.651160 -0.895497 22 6 0 0.711527 -0.003052 1.437905 23 1 0 1.331443 0.161545 2.320043 24 1 0 -0.092675 0.734826 1.434858 25 1 0 0.275656 -0.999681 1.504814 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4185877 0.8116137 0.7963754 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 527.1459480951 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.76D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999368 -0.033945 -0.009632 -0.004351 Ang= -4.07 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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(RM062X) = -463.816221825 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001395536 0.000874159 0.000262104 2 8 -0.000372878 -0.000141995 0.000353777 3 6 0.000223397 -0.000196693 0.000056075 4 6 0.000076652 0.000057476 -0.000103878 5 1 -0.000233710 0.000028816 0.000172064 6 1 0.000299964 -0.000008659 0.000050977 7 1 -0.000106248 -0.000167293 -0.000270286 8 1 -0.000115377 0.000316694 -0.000013570 9 1 0.000294016 -0.000026255 0.000122294 10 1 -0.000025465 -0.000139129 -0.000211776 11 8 -0.000247834 0.000252562 -0.000004852 12 8 -0.000333884 -0.000711389 0.000167125 13 6 -0.000163903 -0.000002625 -0.000017788 14 6 0.000087682 -0.000176839 -0.000163072 15 1 -0.000251174 0.000007921 -0.000255839 16 1 0.000167314 0.000253492 0.000070176 17 1 -0.000126985 -0.000110179 0.000296744 18 6 0.000060549 0.000321084 -0.000101922 19 1 0.000263712 -0.000237266 -0.000059771 20 1 -0.000231517 -0.000071895 -0.000279144 21 1 -0.000133296 -0.000059325 0.000292591 22 6 -0.000419033 -0.000193074 -0.000024976 23 1 -0.000228752 -0.000008074 -0.000297486 24 1 -0.000042951 -0.000156366 0.000035062 25 1 0.000164187 0.000294852 -0.000074629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395536 RMS 0.000281527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002377219 RMS 0.000421625 Search for a local minimum. Step number 6 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -2.47D-04 DEPred=-4.03D-04 R= 6.14D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.2613D-01 3.3463D-01 Trust test= 6.14D-01 RLast= 1.12D-01 DXMaxT set to 1.26D-01 ITU= 1 -1 0 -1 0 0 Eigenvalues --- 0.00406 0.00430 0.00432 0.00511 0.01208 Eigenvalues --- 0.01495 0.01552 0.01715 0.03092 0.04340 Eigenvalues --- 0.05500 0.05678 0.05692 0.05702 0.05730 Eigenvalues --- 0.05741 0.05748 0.05889 0.06653 0.07751 Eigenvalues --- 0.07768 0.08068 0.08091 0.09110 0.13492 Eigenvalues --- 0.15803 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16018 0.16067 Eigenvalues --- 0.16340 0.17112 0.20438 0.21027 0.25182 Eigenvalues --- 0.29804 0.29869 0.30102 0.32625 0.33750 Eigenvalues --- 0.33834 0.33888 0.33992 0.34298 0.34311 Eigenvalues --- 0.34329 0.34372 0.34387 0.34419 0.34519 Eigenvalues --- 0.34658 0.34752 0.34963 0.35842 0.41024 Eigenvalues --- 0.43334 0.43970 0.44913 0.51789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.87342795D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55838 0.09846 0.34316 Iteration 1 RMS(Cart)= 0.02691236 RMS(Int)= 0.00013352 Iteration 2 RMS(Cart)= 0.00025203 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43851 -0.00010 0.00048 0.00371 0.00420 3.44271 R2 1.84366 -0.00112 -0.00120 -0.00083 -0.00202 1.84164 R3 2.66766 -0.00034 -0.00099 -0.00012 -0.00110 2.66656 R4 2.66030 -0.00033 -0.00087 0.00004 -0.00082 2.65948 R5 2.05339 -0.00027 -0.00144 0.00048 -0.00096 2.05242 R6 2.06826 -0.00029 -0.00159 0.00031 -0.00129 2.06697 R7 2.07018 -0.00033 -0.00162 0.00020 -0.00141 2.06877 R8 2.05537 -0.00032 -0.00146 0.00022 -0.00124 2.05413 R9 2.06840 -0.00030 -0.00159 0.00032 -0.00127 2.06713 R10 2.06963 -0.00024 -0.00163 0.00033 -0.00130 2.06833 R11 2.68856 -0.00130 -0.00099 -0.00237 -0.00337 2.68519 R12 2.71231 -0.00097 -0.00083 -0.00055 -0.00138 2.71093 R13 2.87510 -0.00007 -0.00173 0.00145 -0.00028 2.87482 R14 2.87450 -0.00006 -0.00177 0.00151 -0.00026 2.87424 R15 2.87777 0.00000 -0.00175 0.00138 -0.00037 2.87740 R16 2.06138 -0.00036 -0.00162 0.00018 -0.00144 2.05994 R17 2.05654 -0.00030 -0.00163 0.00036 -0.00127 2.05527 R18 2.06009 -0.00034 -0.00157 0.00017 -0.00140 2.05869 R19 2.06109 -0.00036 -0.00163 0.00015 -0.00148 2.05962 R20 2.05996 -0.00037 -0.00159 0.00009 -0.00150 2.05847 R21 2.05925 -0.00033 -0.00159 0.00023 -0.00136 2.05789 R22 2.06106 -0.00038 -0.00162 0.00012 -0.00150 2.05956 R23 2.06250 -0.00007 -0.00159 0.00016 -0.00143 2.06106 R24 2.05948 -0.00033 -0.00164 0.00035 -0.00129 2.05819 A1 2.81233 -0.00050 0.00046 0.00263 0.00309 2.81542 A2 1.93310 -0.00032 -0.00031 -0.00385 -0.00415 1.92895 A3 2.24882 0.00017 0.00034 0.00271 0.00305 2.25188 A4 1.96780 0.00007 -0.00075 0.00045 -0.00030 1.96751 A5 1.87490 0.00009 0.00048 0.00027 0.00075 1.87565 A6 1.92775 0.00009 0.00013 0.00062 0.00075 1.92850 A7 1.93001 -0.00001 -0.00008 0.00072 0.00064 1.93065 A8 1.92398 -0.00010 -0.00017 -0.00088 -0.00105 1.92293 A9 1.90148 -0.00003 0.00003 -0.00022 -0.00019 1.90129 A10 1.90548 -0.00005 -0.00038 -0.00051 -0.00089 1.90459 A11 1.87986 0.00012 0.00070 0.00039 0.00109 1.88095 A12 1.93152 0.00011 0.00018 0.00019 0.00037 1.93189 A13 1.93519 -0.00013 -0.00026 0.00048 0.00021 1.93540 A14 1.90870 -0.00007 -0.00004 -0.00032 -0.00037 1.90833 A15 1.90730 -0.00002 -0.00016 -0.00033 -0.00050 1.90680 A16 1.90097 -0.00002 -0.00040 -0.00041 -0.00081 1.90016 A17 1.76163 -0.00238 0.00028 -0.00363 -0.00335 1.75827 A18 1.91460 -0.00134 0.00042 -0.00135 -0.00093 1.91367 A19 1.92126 0.00023 0.00072 -0.00089 -0.00017 1.92109 A20 1.78949 0.00009 0.00025 -0.00018 0.00008 1.78957 A21 1.92510 -0.00051 -0.00017 -0.00080 -0.00097 1.92413 A22 1.94047 -0.00016 -0.00036 0.00079 0.00044 1.94091 A23 1.94701 0.00007 -0.00027 -0.00033 -0.00059 1.94642 A24 1.93465 0.00027 -0.00013 0.00139 0.00125 1.93590 A25 1.92147 -0.00008 -0.00048 -0.00036 -0.00084 1.92063 A26 1.92760 0.00008 0.00009 0.00076 0.00085 1.92845 A27 1.91844 0.00008 -0.00003 0.00081 0.00078 1.91922 A28 1.90000 -0.00003 -0.00005 -0.00058 -0.00063 1.89937 A29 1.89935 -0.00001 0.00008 -0.00037 -0.00029 1.89905 A30 1.89649 -0.00004 0.00042 -0.00030 0.00011 1.89661 A31 1.92734 0.00000 -0.00032 0.00045 0.00013 1.92748 A32 1.91764 -0.00007 -0.00017 -0.00022 -0.00039 1.91725 A33 1.92449 0.00005 -0.00021 0.00046 0.00026 1.92475 A34 1.89742 0.00003 0.00031 -0.00010 0.00021 1.89763 A35 1.89710 -0.00001 0.00027 -0.00031 -0.00004 1.89706 A36 1.89931 0.00000 0.00013 -0.00031 -0.00017 1.89913 A37 1.92267 0.00003 -0.00044 -0.00019 -0.00063 1.92204 A38 1.91972 0.00020 0.00006 0.00112 0.00118 1.92090 A39 1.93280 -0.00021 -0.00033 -0.00001 -0.00034 1.93246 A40 1.89551 -0.00004 0.00026 -0.00033 -0.00007 1.89544 A41 1.89196 0.00006 0.00021 -0.00050 -0.00029 1.89167 A42 1.90046 -0.00004 0.00026 -0.00011 0.00015 1.90061 D1 0.48269 0.00005 0.01373 -0.00610 0.00763 0.49033 D2 -2.07846 0.00020 0.01543 -0.00447 0.01096 -2.06751 D3 0.06998 -0.00013 0.00164 0.00983 0.01146 0.08144 D4 0.44220 0.00009 0.00135 0.00231 0.00366 0.44585 D5 2.54116 0.00008 0.00152 0.00177 0.00328 2.54444 D6 -1.63079 0.00008 0.00107 0.00201 0.00308 -1.62772 D7 3.10229 0.00003 0.00030 0.00206 0.00237 3.10465 D8 -1.08194 0.00001 0.00047 0.00152 0.00199 -1.07994 D9 1.02930 0.00001 0.00002 0.00176 0.00179 1.03108 D10 -0.56303 -0.00016 -0.00136 -0.00383 -0.00519 -0.56822 D11 -2.64865 -0.00022 -0.00184 -0.00378 -0.00563 -2.65428 D12 1.52302 -0.00018 -0.00128 -0.00371 -0.00500 1.51802 D13 -3.11502 0.00010 0.00024 -0.00107 -0.00083 -3.11584 D14 1.08255 0.00004 -0.00024 -0.00103 -0.00127 1.08128 D15 -1.02897 0.00007 0.00032 -0.00096 -0.00063 -1.02960 D16 1.81428 -0.00225 -0.02636 -0.00192 -0.02827 1.78601 D17 1.03598 0.00006 0.00042 -0.00038 0.00004 1.03601 D18 3.10211 0.00003 0.00046 0.00005 0.00051 3.10262 D19 -1.11995 0.00016 0.00037 0.00119 0.00157 -1.11839 D20 3.06176 0.00020 0.00014 -0.00032 -0.00018 3.06159 D21 -1.12272 0.00016 -0.00018 -0.00078 -0.00096 -1.12368 D22 0.96969 0.00022 0.00037 -0.00015 0.00022 0.96991 D23 1.09100 0.00005 -0.00038 -0.00004 -0.00042 1.09059 D24 -3.09348 0.00001 -0.00070 -0.00050 -0.00120 -3.09467 D25 -1.00107 0.00006 -0.00015 0.00013 -0.00002 -1.00109 D26 -1.07832 -0.00024 0.00025 -0.00220 -0.00194 -1.08026 D27 1.02038 -0.00027 -0.00006 -0.00266 -0.00272 1.01766 D28 3.11279 -0.00022 0.00048 -0.00203 -0.00154 3.11124 D29 1.05017 -0.00022 -0.00075 -0.00213 -0.00289 1.04729 D30 -3.14013 -0.00023 -0.00068 -0.00211 -0.00279 3.14027 D31 -1.04671 -0.00024 -0.00075 -0.00234 -0.00309 -1.04980 D32 3.10270 0.00003 0.00006 -0.00291 -0.00284 3.09986 D33 -1.08760 0.00002 0.00014 -0.00289 -0.00275 -1.09035 D34 1.00582 0.00001 0.00006 -0.00311 -0.00305 1.00277 D35 -1.00418 0.00019 -0.00064 -0.00173 -0.00237 -1.00655 D36 1.08871 0.00019 -0.00056 -0.00171 -0.00227 1.08643 D37 -3.10106 0.00017 -0.00064 -0.00194 -0.00257 -3.10363 D38 -3.08295 -0.00002 -0.00013 -0.00500 -0.00513 -3.08807 D39 -0.99406 0.00007 -0.00004 -0.00482 -0.00487 -0.99892 D40 1.10744 0.00002 0.00010 -0.00424 -0.00413 1.10330 D41 1.05933 -0.00001 -0.00075 -0.00307 -0.00382 1.05552 D42 -3.13496 0.00008 -0.00066 -0.00289 -0.00355 -3.13852 D43 -1.03347 0.00003 -0.00051 -0.00231 -0.00282 -1.03629 D44 -1.11326 -0.00005 0.00000 -0.00489 -0.00488 -1.11815 D45 0.97563 0.00004 0.00009 -0.00471 -0.00462 0.97100 D46 3.07712 -0.00001 0.00024 -0.00413 -0.00389 3.07323 Item Value Threshold Converged? Maximum Force 0.002377 0.000002 NO RMS Force 0.000422 0.000001 NO Maximum Displacement 0.090838 0.000006 NO RMS Displacement 0.026967 0.000004 NO Predicted change in Energy=-4.638964D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.744847 -0.999359 -0.923120 2 8 0 -2.230017 -0.218180 -0.213902 3 6 0 -2.263611 1.157010 -0.528342 4 6 0 -2.901968 -0.518272 0.985688 5 1 0 -1.692612 1.296639 -1.441616 6 1 0 -3.294826 1.491640 -0.673274 7 1 0 -1.804239 1.746675 0.271496 8 1 0 -2.804054 -1.586307 1.162566 9 1 0 -3.962055 -0.259297 0.910059 10 1 0 -2.463067 0.028450 1.826179 11 8 0 0.159367 -1.122791 -1.265048 12 8 0 0.717498 0.158073 -1.006301 13 6 0 1.551820 0.094174 0.158944 14 6 0 2.669292 -0.915924 -0.053833 15 1 0 3.349363 -0.905693 0.798022 16 1 0 2.260877 -1.917798 -0.164853 17 1 0 3.229976 -0.666217 -0.953888 18 6 0 2.100020 1.509971 0.250463 19 1 0 1.286364 2.226740 0.360437 20 1 0 2.760602 1.595839 1.112333 21 1 0 2.662537 1.755800 -0.649001 22 6 0 0.717460 -0.246151 1.386337 23 1 0 1.343430 -0.240921 2.278500 24 1 0 -0.077022 0.490012 1.514473 25 1 0 0.270111 -1.234142 1.286369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.821802 0.000000 3 C 2.666912 1.411081 0.000000 4 C 2.920302 1.407334 2.346563 0.000000 5 H 2.537460 2.022563 1.086096 3.263165 0.000000 6 H 3.573499 2.065993 1.093795 2.635572 1.787586 7 H 3.176495 2.068225 1.094745 2.616307 1.774752 8 H 2.989135 2.023846 3.267574 1.087001 4.040847 9 H 3.776065 2.065172 2.638112 1.093879 3.619625 10 H 3.401076 2.068108 2.618625 1.094516 3.588925 11 O 0.974552 2.762677 3.407499 3.847470 3.051990 12 O 1.866822 3.075274 3.180146 4.186407 2.700826 13 C 2.764301 3.812988 4.019887 4.571086 3.812355 14 C 3.524055 4.951333 5.371754 5.681344 5.084052 15 H 4.442259 5.711931 6.125313 6.266135 5.940350 16 H 3.233091 4.802003 5.482477 5.471506 5.252885 17 H 3.988878 5.528096 5.803855 6.433084 5.321894 18 C 3.970806 4.685228 4.446615 5.447404 4.158449 19 H 4.022568 4.321162 3.812685 5.046599 3.603717 20 H 4.813138 5.473194 5.303499 6.045677 5.142304 21 H 4.390479 5.293675 4.963873 6.229553 4.450437 22 C 2.835359 3.353979 3.810727 3.651689 4.023179 23 H 3.896986 4.356847 4.779468 4.446537 5.041914 24 H 2.933611 2.850299 3.065803 3.045747 3.463991 25 H 2.442766 3.087659 3.928172 3.265726 4.207023 6 7 8 9 10 6 H 0.000000 7 H 1.783110 0.000000 8 H 3.617309 3.591991 0.000000 9 H 2.453145 3.014607 1.779236 0.000000 10 H 3.013306 2.409022 1.778790 1.780179 0.000000 11 O 4.372287 3.801388 3.858759 4.739497 4.214048 12 O 4.241232 3.242774 4.488673 5.073939 4.260956 13 C 5.112287 3.742534 4.775449 5.576014 4.347794 14 C 6.461484 5.216105 5.646818 6.733128 5.546837 15 H 7.215065 5.819957 6.201667 7.340791 5.976125 16 H 6.538241 5.490349 5.246470 6.529237 5.483405 17 H 6.878090 5.715499 6.460299 7.440779 6.373544 18 C 5.473389 3.911484 5.871014 6.349341 5.049707 19 H 4.753549 3.128930 5.649271 5.833384 4.586841 20 H 6.314068 4.644086 6.410458 6.976859 5.500273 21 H 5.963266 4.560646 6.658458 7.097640 5.948283 22 C 4.833255 3.401940 3.774540 4.703709 3.222518 23 H 5.764387 4.229234 4.500777 5.479155 3.842730 24 H 4.017929 2.471330 3.445525 4.002532 2.450186 25 H 4.896823 3.770699 3.096747 4.359262 3.058725 11 12 13 14 15 11 O 0.000000 12 O 1.420941 0.000000 13 C 2.334027 1.434563 0.000000 14 C 2.794559 2.422842 1.521287 0.000000 15 H 3.805190 3.363613 2.153907 1.090073 0.000000 16 H 2.501762 2.720165 2.157693 1.087603 1.770957 17 H 3.119923 2.644758 2.152393 1.089412 1.772227 18 C 3.604767 2.306176 1.520980 2.510306 2.774186 19 H 3.889946 2.543809 2.158449 3.458388 3.776186 20 H 4.450766 3.275676 2.150605 2.770783 2.589033 21 H 3.864150 2.542355 2.155798 2.737221 3.106308 22 C 2.847773 2.426544 1.522653 2.516413 2.776333 23 H 3.838807 3.367626 2.155976 2.766463 2.580214 24 H 3.222227 2.663784 2.155753 3.460994 3.768475 25 H 2.556246 2.719331 2.162936 2.766491 3.134989 16 17 18 19 20 16 H 0.000000 17 H 1.768667 0.000000 18 C 3.456583 2.731859 0.000000 19 H 4.289849 3.724819 1.089903 0.000000 20 H 3.771813 3.099432 1.089294 1.771090 0.000000 21 H 3.727070 2.506214 1.088987 1.770480 1.771300 22 C 2.753676 3.459168 2.507119 2.737026 2.764495 23 H 3.102193 3.766731 2.784059 3.125952 2.596538 24 H 3.752793 4.285546 2.716164 2.491354 3.071918 25 H 2.556673 3.755275 3.457141 3.723953 3.773808 21 22 23 24 25 21 H 0.000000 22 C 3.454523 0.000000 23 H 3.781164 1.089872 0.000000 24 H 3.713222 1.090668 1.770786 0.000000 25 H 4.290584 1.089147 1.767152 1.773483 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.724766 -1.166864 -0.727913 2 8 0 -2.232188 -0.279067 -0.219527 3 6 0 -2.266983 1.007800 -0.797380 4 6 0 -2.931744 -0.346742 0.999747 5 1 0 -1.674404 0.972871 -1.706904 6 1 0 -3.296453 1.296032 -1.028681 7 1 0 -1.831499 1.747423 -0.117837 8 1 0 -2.831248 -1.358515 1.384178 9 1 0 -3.991302 -0.119499 0.850515 10 1 0 -2.517452 0.358474 1.727068 11 8 0 0.188452 -1.344463 -1.018161 12 8 0 0.731569 -0.031514 -1.001945 13 6 0 1.537091 0.142740 0.172253 14 6 0 2.666107 -0.876783 0.186855 15 1 0 3.324727 -0.692757 1.035745 16 1 0 2.267158 -1.885597 0.264403 17 1 0 3.247323 -0.801294 -0.731462 18 6 0 2.073547 1.555255 -0.002091 19 1 0 1.252725 2.270470 -0.053142 20 1 0 2.711940 1.815192 0.841384 21 1 0 2.656607 1.627076 -0.919029 22 6 0 0.674752 0.039203 1.422903 23 1 0 1.278321 0.225583 2.311040 24 1 0 -0.127480 0.777200 1.386310 25 1 0 0.236517 -0.954278 1.507674 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4101083 0.8196927 0.8049750 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.2277345706 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.015180 0.001417 -0.000954 Ang= 1.75 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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(RM062X) = -463.816283448 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000269776 0.000328011 0.000227487 2 8 -0.000316469 -0.000421150 0.000118999 3 6 0.000208479 -0.000123027 -0.000063582 4 6 -0.000004689 0.000129142 -0.000097656 5 1 0.000026404 0.000014959 -0.000121392 6 1 -0.000167754 0.000039428 -0.000009199 7 1 0.000121556 0.000064818 0.000124779 8 1 -0.000002226 -0.000135163 -0.000033034 9 1 -0.000138004 0.000068209 -0.000000253 10 1 0.000165571 0.000085381 0.000137165 11 8 -0.000310697 -0.000236139 -0.000390616 12 8 0.000126741 0.000106407 -0.000059269 13 6 0.000032994 0.000069372 -0.000084979 14 6 -0.000016253 0.000052728 0.000070399 15 1 0.000125967 0.000000564 0.000128218 16 1 -0.000056557 -0.000109155 -0.000002613 17 1 0.000050425 0.000055235 -0.000120861 18 6 0.000004687 -0.000144091 0.000038857 19 1 -0.000126849 0.000072135 0.000009211 20 1 0.000096555 0.000023155 0.000146683 21 1 0.000073405 0.000012875 -0.000119004 22 6 0.000026479 0.000011484 -0.000026869 23 1 0.000076948 -0.000007688 0.000159021 24 1 -0.000231854 0.000157907 0.000003047 25 1 -0.000034635 -0.000115396 -0.000034537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421150 RMS 0.000138360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000827396 RMS 0.000123948 Search for a local minimum. Step number 7 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -6.16D-05 DEPred=-4.64D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-02 DXNew= 2.1213D-01 1.2067D-01 Trust test= 1.33D+00 RLast= 4.02D-02 DXMaxT set to 1.26D-01 ITU= 1 1 -1 0 -1 0 0 Eigenvalues --- 0.00404 0.00428 0.00432 0.00512 0.01174 Eigenvalues --- 0.01427 0.01538 0.01698 0.02351 0.04386 Eigenvalues --- 0.05473 0.05675 0.05691 0.05699 0.05723 Eigenvalues --- 0.05745 0.05746 0.05907 0.06626 0.07753 Eigenvalues --- 0.07760 0.08036 0.08080 0.09168 0.12799 Eigenvalues --- 0.15965 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.16041 0.16187 Eigenvalues --- 0.16339 0.17267 0.19833 0.20883 0.26763 Eigenvalues --- 0.29764 0.29866 0.29982 0.33026 0.33822 Eigenvalues --- 0.33841 0.33888 0.33990 0.34298 0.34313 Eigenvalues --- 0.34350 0.34385 0.34414 0.34421 0.34555 Eigenvalues --- 0.34611 0.34717 0.34804 0.40523 0.40938 Eigenvalues --- 0.43654 0.44357 0.46837 0.52486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-5.70635971D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82672 -0.04817 0.05226 0.16919 Iteration 1 RMS(Cart)= 0.01368296 RMS(Int)= 0.00004250 Iteration 2 RMS(Cart)= 0.00011782 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44271 -0.00002 -0.00048 0.00297 0.00250 3.44520 R2 1.84164 -0.00005 -0.00025 -0.00007 -0.00032 1.84132 R3 2.66656 0.00000 -0.00030 0.00011 -0.00019 2.66637 R4 2.65948 -0.00004 -0.00029 0.00011 -0.00018 2.65930 R5 2.05242 0.00012 -0.00055 0.00074 0.00019 2.05262 R6 2.06697 0.00017 -0.00057 0.00081 0.00024 2.06721 R7 2.06877 0.00018 -0.00056 0.00079 0.00023 2.06899 R8 2.05413 0.00013 -0.00051 0.00066 0.00014 2.05428 R9 2.06713 0.00015 -0.00057 0.00076 0.00019 2.06733 R10 2.06833 0.00021 -0.00059 0.00090 0.00031 2.06864 R11 2.68519 0.00025 0.00008 -0.00018 -0.00010 2.68510 R12 2.71093 0.00015 -0.00018 0.00066 0.00048 2.71142 R13 2.87482 0.00006 -0.00081 0.00110 0.00029 2.87511 R14 2.87424 -0.00001 -0.00083 0.00091 0.00008 2.87431 R15 2.87740 0.00016 -0.00081 0.00130 0.00050 2.87789 R16 2.05994 0.00018 -0.00056 0.00079 0.00023 2.06017 R17 2.05527 0.00012 -0.00059 0.00070 0.00011 2.05538 R18 2.05869 0.00014 -0.00054 0.00066 0.00012 2.05881 R19 2.05962 0.00014 -0.00056 0.00068 0.00013 2.05974 R20 2.05847 0.00018 -0.00053 0.00073 0.00020 2.05867 R21 2.05789 0.00014 -0.00056 0.00069 0.00013 2.05801 R22 2.05956 0.00017 -0.00055 0.00075 0.00020 2.05976 R23 2.06106 0.00028 -0.00054 0.00078 0.00024 2.06130 R24 2.05819 0.00012 -0.00059 0.00072 0.00012 2.05831 A1 2.81542 0.00003 -0.00030 0.00259 0.00230 2.81772 A2 1.92895 -0.00035 0.00055 -0.00448 -0.00393 1.92502 A3 2.25188 0.00021 -0.00035 0.00254 0.00219 2.25407 A4 1.96751 0.00010 -0.00032 0.00025 -0.00007 1.96744 A5 1.87565 0.00001 0.00011 0.00011 0.00023 1.87587 A6 1.92850 -0.00002 -0.00006 0.00013 0.00007 1.92857 A7 1.93065 -0.00004 -0.00015 0.00030 0.00015 1.93080 A8 1.92293 0.00000 0.00010 -0.00044 -0.00034 1.92259 A9 1.90129 0.00001 0.00005 -0.00005 0.00000 1.90128 A10 1.90459 0.00004 -0.00004 -0.00006 -0.00010 1.90449 A11 1.88095 -0.00005 0.00016 -0.00026 -0.00009 1.88086 A12 1.93189 0.00003 0.00002 0.00013 0.00015 1.93204 A13 1.93540 -0.00008 -0.00017 0.00008 -0.00008 1.93532 A14 1.90833 0.00002 0.00004 -0.00002 0.00002 1.90835 A15 1.90680 0.00004 0.00000 -0.00004 -0.00004 1.90676 A16 1.90016 0.00004 -0.00006 0.00011 0.00004 1.90021 A17 1.75827 -0.00026 0.00071 0.00065 0.00136 1.75963 A18 1.91367 0.00018 0.00037 0.00141 0.00178 1.91546 A19 1.92109 0.00010 0.00039 0.00027 0.00066 1.92175 A20 1.78957 0.00005 0.00011 0.00002 0.00013 1.78970 A21 1.92413 -0.00014 0.00008 0.00016 0.00024 1.92437 A22 1.94091 -0.00008 -0.00025 -0.00017 -0.00042 1.94049 A23 1.94642 0.00007 -0.00003 -0.00010 -0.00013 1.94629 A24 1.93590 0.00000 -0.00028 -0.00016 -0.00044 1.93546 A25 1.92063 0.00003 -0.00009 0.00011 0.00001 1.92064 A26 1.92845 -0.00001 -0.00010 0.00031 0.00021 1.92866 A27 1.91922 -0.00005 -0.00015 0.00003 -0.00012 1.91910 A28 1.89937 0.00000 0.00008 -0.00018 -0.00010 1.89927 A29 1.89905 0.00001 0.00009 -0.00018 -0.00009 1.89897 A30 1.89661 0.00003 0.00019 -0.00011 0.00008 1.89669 A31 1.92748 -0.00004 -0.00018 -0.00004 -0.00022 1.92726 A32 1.91725 0.00002 -0.00002 0.00014 0.00012 1.91737 A33 1.92475 -0.00002 -0.00015 0.00010 -0.00005 1.92470 A34 1.89763 0.00001 0.00012 -0.00006 0.00006 1.89769 A35 1.89706 0.00003 0.00014 -0.00011 0.00003 1.89709 A36 1.89913 0.00001 0.00009 -0.00004 0.00006 1.89919 A37 1.92204 0.00006 -0.00011 0.00017 0.00006 1.92210 A38 1.92090 0.00000 -0.00017 0.00041 0.00024 1.92114 A39 1.93246 -0.00006 -0.00011 -0.00002 -0.00012 1.93234 A40 1.89544 0.00000 0.00014 -0.00013 0.00001 1.89545 A41 1.89167 0.00000 0.00015 -0.00037 -0.00022 1.89145 A42 1.90061 0.00000 0.00010 -0.00008 0.00003 1.90064 D1 0.49033 -0.00001 0.00520 -0.00210 0.00311 0.49343 D2 -2.06751 0.00007 0.00549 0.00159 0.00708 -2.06042 D3 0.08144 -0.00004 -0.00127 0.01028 0.00901 0.09045 D4 0.44585 0.00003 0.00005 0.00350 0.00354 0.44939 D5 2.54444 0.00003 0.00020 0.00311 0.00330 2.54774 D6 -1.62772 0.00003 0.00001 0.00332 0.00332 -1.62440 D7 3.10465 0.00003 -0.00026 0.00160 0.00134 3.10600 D8 -1.07994 0.00003 -0.00011 0.00121 0.00110 -1.07884 D9 1.03108 0.00004 -0.00029 0.00141 0.00112 1.03221 D10 -0.56822 -0.00013 0.00021 -0.00568 -0.00548 -0.57370 D11 -2.65428 -0.00014 0.00004 -0.00557 -0.00553 -2.65982 D12 1.51802 -0.00016 0.00021 -0.00585 -0.00563 1.51239 D13 -3.11584 0.00007 0.00027 -0.00071 -0.00044 -3.11628 D14 1.08128 0.00006 0.00010 -0.00060 -0.00049 1.08079 D15 -1.02960 0.00004 0.00028 -0.00087 -0.00059 -1.03019 D16 1.78601 -0.00083 -0.00831 -0.00822 -0.01653 1.76948 D17 1.03601 0.00003 0.00017 -0.00081 -0.00064 1.03537 D18 3.10262 0.00000 0.00011 -0.00087 -0.00076 3.10186 D19 -1.11839 -0.00003 -0.00011 -0.00098 -0.00109 -1.11948 D20 3.06159 0.00003 0.00010 -0.00165 -0.00155 3.06004 D21 -1.12368 0.00004 0.00008 -0.00160 -0.00152 -1.12520 D22 0.96991 0.00004 0.00015 -0.00152 -0.00137 0.96854 D23 1.09059 -0.00004 -0.00011 -0.00174 -0.00185 1.08874 D24 -3.09467 -0.00003 -0.00014 -0.00169 -0.00183 -3.09650 D25 -1.00109 -0.00003 -0.00007 -0.00161 -0.00167 -1.00276 D26 -1.08026 -0.00003 0.00046 -0.00133 -0.00087 -1.08113 D27 1.01766 -0.00002 0.00043 -0.00128 -0.00085 1.01681 D28 3.11124 -0.00002 0.00050 -0.00120 -0.00069 3.11055 D29 1.04729 -0.00009 0.00012 -0.00223 -0.00211 1.04518 D30 3.14027 -0.00009 0.00014 -0.00224 -0.00210 3.13817 D31 -1.04980 -0.00008 0.00015 -0.00213 -0.00198 -1.05177 D32 3.09986 0.00002 0.00052 -0.00198 -0.00146 3.09839 D33 -1.09035 0.00001 0.00054 -0.00198 -0.00145 -1.09180 D34 1.00277 0.00002 0.00055 -0.00188 -0.00133 1.00144 D35 -1.00655 0.00005 0.00009 -0.00235 -0.00226 -1.00881 D36 1.08643 0.00005 0.00011 -0.00236 -0.00225 1.08419 D37 -3.10363 0.00006 0.00012 -0.00225 -0.00213 -3.10576 D38 -3.08807 0.00003 0.00081 -0.00167 -0.00085 -3.08893 D39 -0.99892 0.00007 0.00081 -0.00146 -0.00065 -0.99957 D40 1.10330 0.00003 0.00076 -0.00130 -0.00054 1.10276 D41 1.05552 -0.00004 0.00028 -0.00206 -0.00177 1.05374 D42 -3.13852 -0.00001 0.00028 -0.00185 -0.00157 -3.14009 D43 -1.03629 -0.00004 0.00023 -0.00169 -0.00146 -1.03775 D44 -1.11815 0.00001 0.00084 -0.00164 -0.00081 -1.11895 D45 0.97100 0.00005 0.00084 -0.00144 -0.00060 0.97040 D46 3.07323 0.00001 0.00078 -0.00128 -0.00049 3.07274 Item Value Threshold Converged? Maximum Force 0.000827 0.000002 NO RMS Force 0.000124 0.000001 NO Maximum Displacement 0.045019 0.000006 NO RMS Displacement 0.013736 0.000004 NO Predicted change in Energy=-1.267329D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.740289 -0.993166 -0.933939 2 8 0 -2.225587 -0.220686 -0.212176 3 6 0 -2.265727 1.153591 -0.529380 4 6 0 -2.885257 -0.519631 0.994386 5 1 0 -1.704990 1.292633 -1.449199 6 1 0 -3.299299 1.485604 -0.664147 7 1 0 -1.799229 1.746378 0.264164 8 1 0 -2.783265 -1.587154 1.172507 9 1 0 -3.946693 -0.263078 0.928593 10 1 0 -2.439244 0.029834 1.829541 11 8 0 0.161571 -1.113311 -1.282708 12 8 0 0.723246 0.164221 -1.015566 13 6 0 1.548438 0.095590 0.156209 14 6 0 2.663968 -0.918586 -0.048298 15 1 0 3.338037 -0.910487 0.808494 16 1 0 2.253036 -1.919189 -0.162010 17 1 0 3.232022 -0.670903 -0.944356 18 6 0 2.101765 1.509030 0.253780 19 1 0 1.289934 2.229077 0.356217 20 1 0 2.754407 1.591801 1.122112 21 1 0 2.673943 1.752903 -0.640187 22 6 0 0.703345 -0.242332 1.377232 23 1 0 1.322836 -0.241467 2.274051 24 1 0 -0.088680 0.497445 1.500739 25 1 0 0.252116 -1.228149 1.272629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.823123 0.000000 3 C 2.664432 1.410981 0.000000 4 C 2.922937 1.407240 2.346349 0.000000 5 H 2.533973 2.022716 1.086198 3.263194 0.000000 6 H 3.572901 2.066050 1.093922 2.634982 1.787559 7 H 3.172050 2.068338 1.094865 2.616768 1.774930 8 H 2.993941 2.023755 3.267407 1.087076 4.040939 9 H 3.779296 2.065274 2.637856 1.093981 3.619304 10 H 3.401441 2.068096 2.618673 1.094680 3.589419 11 O 0.974385 2.764297 3.405602 3.849776 3.049645 12 O 1.867658 3.080455 3.185779 4.186747 2.712504 13 C 2.759000 3.805128 4.017120 4.553975 3.820345 14 C 3.518364 4.941828 5.369102 5.660411 5.093114 15 H 4.435724 5.698377 6.119845 6.238326 5.948364 16 H 3.226978 4.790145 5.476875 5.449594 5.257245 17 H 3.985376 5.524878 5.807429 6.418933 5.337080 18 C 3.968493 4.683482 4.451367 5.434551 4.175925 19 H 4.021089 4.322418 3.818858 5.039332 3.620224 20 H 4.808565 5.464959 5.302943 6.023310 5.156294 21 H 4.391375 5.299400 4.977128 6.224223 4.476763 22 C 2.826543 3.332466 3.794623 3.619604 4.018073 23 H 3.887510 4.332789 4.762688 4.407149 5.038232 24 H 2.928169 2.831282 3.048187 3.018556 3.456431 25 H 2.430848 3.059189 3.906335 3.228393 4.194395 6 7 8 9 10 6 H 0.000000 7 H 1.783248 0.000000 8 H 3.616826 3.592471 0.000000 9 H 2.452311 3.015126 1.779392 0.000000 10 H 3.012879 2.409678 1.778959 1.780424 0.000000 11 O 4.372024 3.796757 3.863246 4.742424 4.213919 12 O 4.248578 3.240958 4.488942 5.076482 4.256059 13 C 5.109371 3.734117 4.756904 5.560727 4.325040 14 C 6.459098 5.207666 5.622250 6.714525 5.519833 15 H 7.208616 5.809193 6.169338 7.314428 5.941693 16 H 6.532471 5.480771 5.220681 6.509129 5.457331 17 H 6.883835 5.711151 6.442383 7.430223 6.352070 18 C 5.478561 3.908222 5.856102 6.338737 5.029096 19 H 4.759722 3.128002 5.641002 5.827582 4.573196 20 H 6.312634 4.636331 6.385461 6.955772 5.469388 21 H 5.979268 4.563679 6.650035 7.096343 5.934072 22 C 4.813954 3.384784 3.742581 4.671677 3.186616 23 H 5.742814 4.211705 4.459186 5.438627 3.797952 24 H 3.996406 2.452535 3.422584 3.973665 2.419075 25 H 4.871150 3.751376 3.058177 4.322004 3.022596 11 12 13 14 15 11 O 0.000000 12 O 1.420891 0.000000 13 C 2.335663 1.434820 0.000000 14 C 2.797084 2.423733 1.521441 0.000000 15 H 3.808438 3.364420 2.154143 1.090196 0.000000 16 H 2.505919 2.722024 2.158021 1.087659 1.771040 17 H 3.120557 2.645082 2.152489 1.089474 1.772321 18 C 3.605803 2.306526 1.521021 2.510108 2.773109 19 H 3.889837 2.542942 2.158378 3.458235 3.775731 20 H 4.452369 3.276166 2.150809 2.771296 2.588518 21 H 3.865233 2.543627 2.155852 2.736291 3.103763 22 C 2.850861 2.427172 1.522915 2.516644 2.776958 23 H 3.841768 3.368333 2.156330 2.765941 2.580016 24 H 3.225637 2.664968 2.156248 3.461464 3.768802 25 H 2.559518 2.719650 2.163129 2.767256 3.136757 16 17 18 19 20 16 H 0.000000 17 H 1.768812 0.000000 18 C 3.456652 2.732236 0.000000 19 H 4.290016 3.724658 1.089969 0.000000 20 H 3.771922 3.101328 1.089400 1.771270 0.000000 21 H 3.726939 2.505755 1.089054 1.770606 1.771476 22 C 2.753663 3.459429 2.506988 2.737594 2.763328 23 H 3.100712 3.766636 2.784325 3.127740 2.595618 24 H 3.753463 4.286092 2.715927 2.491798 3.069872 25 H 2.557227 3.755714 3.457080 3.724149 3.773093 21 22 23 24 25 21 H 0.000000 22 C 3.454591 0.000000 23 H 3.780977 1.089978 0.000000 24 H 3.713735 1.090792 1.770983 0.000000 25 H 4.290779 1.089213 1.767152 1.773654 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.719918 -1.185278 -0.702692 2 8 0 -2.228292 -0.287891 -0.209456 3 6 0 -2.268563 0.979200 -0.828912 4 6 0 -2.917432 -0.315500 1.017184 5 1 0 -1.684835 0.914360 -1.742632 6 1 0 -3.300277 1.260086 -1.059854 7 1 0 -1.826618 1.740829 -0.178271 8 1 0 -2.813580 -1.314285 1.433571 9 1 0 -3.978341 -0.092945 0.869748 10 1 0 -2.496787 0.413041 1.717620 11 8 0 0.191472 -1.370103 -0.993611 12 8 0 0.738117 -0.058648 -1.007622 13 6 0 1.532799 0.147930 0.169032 14 6 0 2.659500 -0.872942 0.225138 15 1 0 3.310877 -0.664271 1.074073 16 1 0 2.257833 -1.878278 0.329848 17 1 0 3.249254 -0.826500 -0.689732 18 6 0 2.074698 1.553546 -0.040953 19 1 0 1.256060 2.268492 -0.122912 20 1 0 2.703895 1.837311 0.801888 21 1 0 2.668543 1.596795 -0.952829 22 6 0 0.658164 0.083401 1.414071 23 1 0 1.253981 0.293381 2.302307 24 1 0 -0.141346 0.822544 1.348667 25 1 0 0.215885 -0.905959 1.523353 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4045895 0.8221582 0.8077602 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.4616876793 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.014466 0.000538 -0.000097 Ang= 1.66 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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(RM062X) = -463.816294258 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000130943 0.000393751 0.000222208 2 8 -0.000299168 -0.000425051 0.000023627 3 6 0.000173069 0.000012984 -0.000051804 4 6 -0.000047112 0.000118271 0.000021193 5 1 0.000031306 -0.000007377 -0.000081455 6 1 -0.000092866 0.000009671 0.000000034 7 1 0.000069644 0.000036250 0.000062518 8 1 -0.000007337 -0.000087997 -0.000023676 9 1 -0.000071863 0.000051037 -0.000015972 10 1 0.000072311 0.000017813 0.000069949 11 8 0.000021914 -0.000283105 -0.000223455 12 8 0.000036514 0.000227336 0.000026836 13 6 0.000020086 -0.000042471 0.000013644 14 6 -0.000074721 0.000055705 0.000032359 15 1 0.000065375 0.000002033 0.000071443 16 1 -0.000049715 -0.000083945 -0.000018333 17 1 0.000021309 0.000038381 -0.000087379 18 6 -0.000035880 -0.000114227 -0.000023148 19 1 -0.000074698 0.000059493 0.000006204 20 1 0.000044180 0.000003292 0.000086631 21 1 0.000044579 0.000019269 -0.000075458 22 6 0.000094239 0.000032620 -0.000083030 23 1 0.000058939 -0.000003708 0.000080883 24 1 -0.000085823 0.000069602 -0.000033492 25 1 -0.000045224 -0.000099627 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425051 RMS 0.000110392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392770 RMS 0.000072359 Search for a local minimum. Step number 8 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -1.08D-05 DEPred=-1.27D-05 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 2.1213D-01 7.6478D-02 Trust test= 8.53D-01 RLast= 2.55D-02 DXMaxT set to 1.26D-01 ITU= 1 1 1 -1 0 -1 0 0 Eigenvalues --- 0.00382 0.00419 0.00432 0.00500 0.00970 Eigenvalues --- 0.01288 0.01528 0.01665 0.02905 0.04420 Eigenvalues --- 0.05457 0.05663 0.05692 0.05695 0.05721 Eigenvalues --- 0.05745 0.05747 0.05904 0.06542 0.07758 Eigenvalues --- 0.07770 0.08044 0.08081 0.09395 0.11394 Eigenvalues --- 0.15981 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16029 0.16060 0.16264 Eigenvalues --- 0.16425 0.17258 0.20412 0.20896 0.27134 Eigenvalues --- 0.28755 0.29831 0.29913 0.32688 0.33818 Eigenvalues --- 0.33844 0.33887 0.34015 0.34298 0.34313 Eigenvalues --- 0.34347 0.34386 0.34418 0.34425 0.34534 Eigenvalues --- 0.34583 0.34682 0.34793 0.38204 0.40728 Eigenvalues --- 0.43510 0.44157 0.47897 0.53619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.91126388D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56190 -0.26971 -0.14700 -0.01206 -0.13313 Iteration 1 RMS(Cart)= 0.00758855 RMS(Int)= 0.00003080 Iteration 2 RMS(Cart)= 0.00009121 RMS(Int)= 0.00000679 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44520 0.00002 0.00251 0.00162 0.00413 3.44933 R2 1.84132 0.00013 -0.00037 0.00005 -0.00032 1.84100 R3 2.66637 0.00006 -0.00009 -0.00003 -0.00013 2.66624 R4 2.65930 0.00005 -0.00004 -0.00008 -0.00012 2.65918 R5 2.05262 0.00009 0.00034 0.00005 0.00039 2.05301 R6 2.06721 0.00009 0.00032 0.00005 0.00037 2.06758 R7 2.06899 0.00009 0.00028 0.00004 0.00032 2.06932 R8 2.05428 0.00008 0.00023 0.00002 0.00024 2.05452 R9 2.06733 0.00008 0.00029 0.00001 0.00030 2.06763 R10 2.06864 0.00009 0.00036 0.00006 0.00042 2.06907 R11 2.68510 0.00015 -0.00074 0.00023 -0.00051 2.68458 R12 2.71142 -0.00002 0.00014 -0.00019 -0.00005 2.71136 R13 2.87511 -0.00003 0.00071 -0.00055 0.00016 2.87527 R14 2.87431 -0.00004 0.00061 -0.00060 0.00001 2.87432 R15 2.87789 -0.00004 0.00080 -0.00053 0.00027 2.87816 R16 2.06017 0.00010 0.00027 0.00007 0.00034 2.06051 R17 2.05538 0.00010 0.00026 0.00005 0.00031 2.05568 R18 2.05881 0.00009 0.00020 0.00003 0.00023 2.05904 R19 2.05974 0.00010 0.00020 0.00004 0.00025 2.05999 R20 2.05867 0.00010 0.00023 0.00006 0.00028 2.05895 R21 2.05801 0.00009 0.00023 0.00002 0.00025 2.05827 R22 2.05976 0.00010 0.00024 0.00007 0.00031 2.06007 R23 2.06130 0.00011 0.00027 0.00007 0.00034 2.06164 R24 2.05831 0.00011 0.00027 0.00010 0.00037 2.05868 A1 2.81772 0.00024 0.00208 0.00231 0.00439 2.82212 A2 1.92502 -0.00039 -0.00343 -0.00573 -0.00915 1.91587 A3 2.25407 0.00028 0.00207 0.00310 0.00514 2.25921 A4 1.96744 0.00009 0.00014 -0.00018 -0.00005 1.96739 A5 1.87587 -0.00002 0.00018 -0.00009 0.00009 1.87597 A6 1.92857 -0.00002 0.00023 -0.00017 0.00006 1.92862 A7 1.93080 -0.00001 0.00031 0.00006 0.00037 1.93117 A8 1.92259 0.00001 -0.00046 -0.00004 -0.00051 1.92208 A9 1.90128 0.00001 -0.00007 0.00009 0.00001 1.90129 A10 1.90449 0.00003 -0.00019 0.00016 -0.00003 1.90447 A11 1.88086 -0.00003 0.00003 -0.00014 -0.00011 1.88075 A12 1.93204 -0.00002 0.00013 -0.00017 -0.00004 1.93201 A13 1.93532 0.00000 0.00013 -0.00009 0.00004 1.93536 A14 1.90835 0.00002 -0.00009 0.00014 0.00005 1.90840 A15 1.90676 0.00002 -0.00012 0.00007 -0.00005 1.90671 A16 1.90021 0.00002 -0.00008 0.00018 0.00010 1.90031 A17 1.75963 -0.00004 -0.00037 0.00023 -0.00014 1.75949 A18 1.91546 -0.00014 0.00058 -0.00052 0.00006 1.91552 A19 1.92175 0.00000 0.00005 0.00011 0.00016 1.92191 A20 1.78970 0.00000 0.00000 -0.00011 -0.00010 1.78960 A21 1.92437 -0.00001 -0.00011 0.00000 -0.00011 1.92425 A22 1.94049 0.00001 0.00003 0.00008 0.00012 1.94061 A23 1.94629 0.00001 -0.00015 0.00001 -0.00014 1.94615 A24 1.93546 -0.00001 0.00019 -0.00011 0.00008 1.93554 A25 1.92064 0.00002 -0.00008 0.00013 0.00005 1.92069 A26 1.92866 -0.00001 0.00035 -0.00007 0.00028 1.92894 A27 1.91910 -0.00004 0.00019 -0.00050 -0.00031 1.91879 A28 1.89927 0.00001 -0.00023 0.00017 -0.00006 1.89921 A29 1.89897 0.00002 -0.00017 0.00019 0.00002 1.89898 A30 1.89669 0.00002 -0.00007 0.00010 0.00003 1.89671 A31 1.92726 -0.00001 0.00004 -0.00021 -0.00017 1.92708 A32 1.91737 -0.00001 0.00001 -0.00012 -0.00011 1.91726 A33 1.92470 0.00000 0.00013 -0.00001 0.00012 1.92483 A34 1.89769 0.00000 -0.00001 0.00006 0.00004 1.89774 A35 1.89709 0.00000 -0.00010 0.00007 -0.00002 1.89707 A36 1.89919 0.00001 -0.00007 0.00022 0.00014 1.89934 A37 1.92210 0.00001 0.00000 0.00001 0.00001 1.92211 A38 1.92114 -0.00005 0.00046 -0.00040 0.00006 1.92120 A39 1.93234 0.00002 -0.00005 0.00007 0.00003 1.93236 A40 1.89545 0.00003 -0.00011 0.00037 0.00026 1.89571 A41 1.89145 -0.00001 -0.00029 0.00000 -0.00029 1.89116 A42 1.90064 0.00000 -0.00003 -0.00004 -0.00007 1.90057 D1 0.49343 -0.00005 -0.00306 -0.00814 -0.01120 0.48223 D2 -2.06042 -0.00001 -0.00035 -0.00199 -0.00234 -2.06277 D3 0.09045 0.00002 0.00715 0.01053 0.01768 0.10814 D4 0.44939 -0.00001 0.00265 0.00425 0.00688 0.45627 D5 2.54774 -0.00002 0.00234 0.00404 0.00636 2.55409 D6 -1.62440 -0.00001 0.00246 0.00416 0.00660 -1.61779 D7 3.10600 0.00005 0.00136 0.00076 0.00214 3.10814 D8 -1.07884 0.00004 0.00105 0.00055 0.00162 -1.07723 D9 1.03221 0.00006 0.00117 0.00067 0.00186 1.03407 D10 -0.57370 -0.00012 -0.00422 -0.00795 -0.01218 -0.58588 D11 -2.65982 -0.00011 -0.00420 -0.00793 -0.01215 -2.67197 D12 1.51239 -0.00012 -0.00427 -0.00800 -0.01228 1.50011 D13 -3.11628 0.00005 -0.00054 -0.00026 -0.00079 -3.11707 D14 1.08079 0.00006 -0.00053 -0.00024 -0.00076 1.08003 D15 -1.03019 0.00005 -0.00059 -0.00031 -0.00089 -1.03108 D16 1.76948 -0.00002 -0.00887 -0.00148 -0.01035 1.75913 D17 1.03537 -0.00001 -0.00071 -0.00060 -0.00131 1.03407 D18 3.10186 0.00000 -0.00064 -0.00051 -0.00115 3.10071 D19 -1.11948 -0.00002 -0.00048 -0.00069 -0.00117 -1.12064 D20 3.06004 0.00000 -0.00097 -0.00123 -0.00220 3.05784 D21 -1.12520 0.00001 -0.00108 -0.00098 -0.00207 -1.12727 D22 0.96854 -0.00001 -0.00083 -0.00123 -0.00205 0.96649 D23 1.08874 0.00000 -0.00102 -0.00122 -0.00223 1.08650 D24 -3.09650 0.00001 -0.00113 -0.00097 -0.00210 -3.09860 D25 -1.00276 -0.00001 -0.00088 -0.00121 -0.00209 -1.00485 D26 -1.08113 -0.00001 -0.00117 -0.00115 -0.00232 -1.08345 D27 1.01681 0.00001 -0.00129 -0.00090 -0.00219 1.01462 D28 3.11055 -0.00001 -0.00103 -0.00114 -0.00218 3.10837 D29 1.04518 -0.00001 -0.00181 -0.00191 -0.00372 1.04146 D30 3.13817 -0.00001 -0.00179 -0.00205 -0.00384 3.13433 D31 -1.05177 0.00000 -0.00180 -0.00186 -0.00366 -1.05543 D32 3.09839 -0.00001 -0.00173 -0.00180 -0.00353 3.09486 D33 -1.09180 -0.00001 -0.00172 -0.00194 -0.00366 -1.09545 D34 1.00144 -0.00001 -0.00172 -0.00175 -0.00347 0.99797 D35 -1.00881 0.00001 -0.00176 -0.00180 -0.00357 -1.01238 D36 1.08419 0.00000 -0.00175 -0.00194 -0.00369 1.08049 D37 -3.10576 0.00001 -0.00175 -0.00176 -0.00351 -3.10927 D38 -3.08893 0.00001 -0.00200 0.00210 0.00010 -3.08883 D39 -0.99957 0.00002 -0.00184 0.00230 0.00047 -0.99911 D40 1.10276 0.00000 -0.00160 0.00204 0.00044 1.10320 D41 1.05374 0.00001 -0.00188 0.00195 0.00007 1.05381 D42 -3.14009 0.00002 -0.00172 0.00215 0.00043 -3.13965 D43 -1.03775 0.00000 -0.00149 0.00189 0.00040 -1.03735 D44 -1.11895 0.00000 -0.00195 0.00191 -0.00004 -1.11899 D45 0.97040 0.00001 -0.00179 0.00212 0.00032 0.97073 D46 3.07274 -0.00001 -0.00156 0.00186 0.00029 3.07303 Item Value Threshold Converged? Maximum Force 0.000393 0.000002 NO RMS Force 0.000072 0.000001 NO Maximum Displacement 0.021026 0.000006 NO RMS Displacement 0.007636 0.000004 NO Predicted change in Energy=-5.268559D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735859 -0.988246 -0.937212 2 8 0 -2.226281 -0.225593 -0.210067 3 6 0 -2.265168 1.147568 -0.531928 4 6 0 -2.880413 -0.518799 1.000837 5 1 0 -1.710602 1.281970 -1.456409 6 1 0 -3.298962 1.481766 -0.661046 7 1 0 -1.791726 1.742446 0.256154 8 1 0 -2.780386 -1.586164 1.181787 9 1 0 -3.941619 -0.259465 0.939719 10 1 0 -2.428369 0.032112 1.832083 11 8 0 0.163829 -1.105317 -1.292112 12 8 0 0.726019 0.170482 -1.019279 13 6 0 1.547142 0.097420 0.155049 14 6 0 2.661223 -0.918814 -0.047780 15 1 0 3.333757 -0.912447 0.810461 16 1 0 2.248841 -1.918827 -0.162985 17 1 0 3.231462 -0.671375 -0.942665 18 6 0 2.103047 1.509501 0.257577 19 1 0 1.291976 2.231276 0.355157 20 1 0 2.749964 1.589961 1.130586 21 1 0 2.681854 1.752987 -0.632381 22 6 0 0.697055 -0.241524 1.372494 23 1 0 1.313521 -0.243956 2.271589 24 1 0 -0.094246 0.499492 1.494786 25 1 0 0.244341 -1.226485 1.264271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.825306 0.000000 3 C 2.657959 1.410913 0.000000 4 C 2.928401 1.407177 2.346204 0.000000 5 H 2.524594 2.022879 1.086404 3.263325 0.000000 6 H 3.570256 2.066180 1.094116 2.634255 1.787571 7 H 3.161592 2.068666 1.095035 2.617828 1.775244 8 H 3.004623 2.023720 3.267347 1.087205 4.041127 9 H 3.785617 2.065318 2.637418 1.094143 3.618686 10 H 3.402164 2.068242 2.619049 1.094904 3.590475 11 O 0.974216 2.767194 3.399028 3.856038 3.039675 12 O 1.867210 3.086709 3.184243 4.190743 2.713597 13 C 2.753869 3.804782 4.013534 4.549541 3.822676 14 C 3.512275 4.939088 5.364109 5.654144 5.093185 15 H 4.429659 5.694495 6.115033 6.229536 5.949767 16 H 3.220844 4.784974 5.469476 5.442776 5.253116 17 H 3.979958 5.524706 5.804326 6.415255 5.338865 18 C 3.965558 4.687464 4.453719 5.431511 4.187294 19 H 4.018414 4.328258 3.822907 5.038715 3.632964 20 H 4.803530 5.464119 5.302001 6.013721 5.165660 21 H 4.391816 5.308759 4.984943 6.226334 4.493835 22 C 2.818791 3.324252 3.785653 3.607394 4.015039 23 H 3.879476 4.323095 4.754268 4.390835 5.037037 24 H 2.922267 2.824507 3.039814 3.007262 3.454624 25 H 2.421586 3.046216 3.893596 3.214701 4.185242 6 7 8 9 10 6 H 0.000000 7 H 1.783528 0.000000 8 H 3.616233 3.593590 0.000000 9 H 2.450988 3.016115 1.779659 0.000000 10 H 3.012493 2.411246 1.779218 1.780802 0.000000 11 O 4.368313 3.785641 3.875538 4.748814 4.215902 12 O 4.248325 3.230610 4.497263 5.080293 4.254360 13 C 5.105600 3.723490 4.755644 5.556039 4.315252 14 C 6.454664 5.196483 5.618568 6.708757 5.508366 15 H 7.203510 5.798818 6.162348 7.305764 5.927732 16 H 6.526118 5.468709 5.216532 6.503171 5.446353 17 H 6.881988 5.700537 6.441464 7.427391 6.342540 18 C 5.479630 3.901733 5.855359 6.335025 5.019510 19 H 4.761423 3.123776 5.642721 5.825463 4.567122 20 H 6.309608 4.627616 6.377708 6.945076 5.452901 21 H 5.987032 4.560979 6.654112 7.098723 5.928691 22 C 4.803454 3.372890 3.733232 4.658853 3.170864 23 H 5.731794 4.201230 4.444015 5.421311 3.777714 24 H 3.985307 2.441430 3.415154 3.960605 2.404234 25 H 4.857619 3.738506 3.047154 4.308448 3.008298 11 12 13 14 15 11 O 0.000000 12 O 1.420620 0.000000 13 C 2.335467 1.434792 0.000000 14 C 2.796449 2.423921 1.521528 0.000000 15 H 3.808735 3.364667 2.154389 1.090376 0.000000 16 H 2.506791 2.723497 2.158420 1.087822 1.771282 17 H 3.117819 2.644209 2.152430 1.089595 1.772577 18 C 3.605465 2.306412 1.521025 2.510283 2.772393 19 H 3.888324 2.540915 2.158355 3.458361 3.776131 20 H 4.452200 3.276155 2.150845 2.773152 2.589468 21 H 3.865954 2.545448 2.156043 2.735088 3.100211 22 C 2.851420 2.427173 1.523058 2.516715 2.778168 23 H 3.842357 3.368491 2.156585 2.766082 2.581304 24 H 3.226270 2.664883 2.156551 3.461750 3.770024 25 H 2.560520 2.719951 2.163421 2.767211 3.138321 16 17 18 19 20 16 H 0.000000 17 H 1.769062 0.000000 18 C 3.457103 2.733152 0.000000 19 H 4.290386 3.724423 1.090099 0.000000 20 H 3.773068 3.105455 1.089550 1.771526 0.000000 21 H 3.726936 2.505170 1.089187 1.770805 1.771798 22 C 2.753013 3.459473 2.507178 2.739279 2.761755 23 H 3.099543 3.767309 2.784638 3.130487 2.593937 24 H 3.753202 4.286308 2.716413 2.493881 3.067784 25 H 2.556251 3.755211 3.457433 3.725606 3.772053 21 22 23 24 25 21 H 0.000000 22 C 3.455000 0.000000 23 H 3.780629 1.090141 0.000000 24 H 3.715215 1.090972 1.771425 0.000000 25 H 4.291389 1.089408 1.767258 1.773916 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.715769 -1.199680 -0.674654 2 8 0 -2.229189 -0.296311 -0.200074 3 6 0 -2.266257 0.951419 -0.857700 4 6 0 -2.914431 -0.283573 1.028921 5 1 0 -1.687509 0.855765 -1.772125 6 1 0 -3.297841 1.230352 -1.092476 7 1 0 -1.817366 1.730682 -0.232922 8 1 0 -2.813968 -1.270015 1.474852 9 1 0 -3.974884 -0.060338 0.878075 10 1 0 -2.487879 0.463727 1.705981 11 8 0 0.193790 -1.391614 -0.966132 12 8 0 0.741935 -0.081701 -1.008863 13 6 0 1.531268 0.152173 0.166246 14 6 0 2.655550 -0.869323 0.253326 15 1 0 3.304522 -0.639709 1.098922 16 1 0 2.251491 -1.870964 0.382977 17 1 0 3.248592 -0.847956 -0.660492 18 6 0 2.077061 1.551135 -0.075686 19 1 0 1.260014 2.264741 -0.182999 20 1 0 2.699652 1.855872 0.764930 21 1 0 2.678555 1.570014 -0.983528 22 6 0 0.650199 0.119994 1.408174 23 1 0 1.242061 0.350700 2.294110 24 1 0 -0.147854 0.858662 1.320427 25 1 0 0.205558 -0.865796 1.539789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4033259 0.8228328 0.8086892 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.5626301111 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.73D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.012933 0.000480 0.000184 Ang= 1.48 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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(RM062X) = -463.816299454 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000066070 0.000217449 0.000173374 2 8 -0.000205308 -0.000423960 -0.000054320 3 6 0.000087883 0.000202896 -0.000139853 4 6 -0.000061977 0.000093058 0.000145036 5 1 -0.000007076 -0.000009932 0.000041411 6 1 0.000009765 -0.000037110 0.000029036 7 1 0.000020275 -0.000029070 -0.000020242 8 1 -0.000024372 0.000001129 -0.000019794 9 1 0.000033558 0.000026914 -0.000012015 10 1 -0.000030373 -0.000054288 -0.000035534 11 8 -0.000025614 -0.000305178 -0.000206265 12 8 0.000129941 0.000321995 0.000066357 13 6 0.000045579 -0.000060273 0.000073927 14 6 -0.000019091 0.000042447 0.000033019 15 1 -0.000009585 0.000005826 -0.000017544 16 1 -0.000013086 0.000029028 -0.000010176 17 1 -0.000002618 -0.000001519 -0.000016708 18 6 0.000001667 -0.000067518 0.000022236 19 1 -0.000003813 0.000005190 0.000013571 20 1 -0.000003319 0.000016813 -0.000007793 21 1 -0.000009200 -0.000001024 0.000000587 22 6 0.000101425 0.000015767 -0.000056754 23 1 -0.000009282 0.000015311 -0.000011031 24 1 0.000067259 -0.000013436 -0.000008944 25 1 -0.000006569 0.000009485 0.000018417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423960 RMS 0.000098336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508940 RMS 0.000103715 Search for a local minimum. Step number 9 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -5.20D-06 DEPred=-5.27D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 2.1213D-01 1.1451D-01 Trust test= 9.86D-01 RLast= 3.82D-02 DXMaxT set to 1.26D-01 ITU= 1 1 1 1 -1 0 -1 0 0 Eigenvalues --- 0.00228 0.00418 0.00432 0.00461 0.00709 Eigenvalues --- 0.01265 0.01526 0.01658 0.03151 0.04439 Eigenvalues --- 0.05587 0.05666 0.05693 0.05696 0.05723 Eigenvalues --- 0.05747 0.05749 0.05905 0.06480 0.07757 Eigenvalues --- 0.07770 0.08066 0.08080 0.09213 0.10407 Eigenvalues --- 0.15988 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16020 0.16045 0.16123 0.16355 Eigenvalues --- 0.16363 0.17227 0.20555 0.21200 0.26967 Eigenvalues --- 0.29831 0.29956 0.30976 0.32625 0.33824 Eigenvalues --- 0.33852 0.33889 0.34029 0.34299 0.34312 Eigenvalues --- 0.34349 0.34387 0.34421 0.34434 0.34522 Eigenvalues --- 0.34593 0.34700 0.34782 0.37724 0.41287 Eigenvalues --- 0.43652 0.44252 0.50141 0.61015 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.79627715D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.57176 -2.02613 0.30506 0.18084 -0.03154 Iteration 1 RMS(Cart)= 0.01313770 RMS(Int)= 0.00012534 Iteration 2 RMS(Cart)= 0.00033101 RMS(Int)= 0.00003553 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00003553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44933 0.00002 0.00464 0.00265 0.00729 3.45662 R2 1.84100 0.00026 0.00003 -0.00043 -0.00040 1.84060 R3 2.66624 0.00014 0.00011 0.00014 0.00024 2.66648 R4 2.65918 0.00009 0.00006 -0.00003 0.00003 2.65920 R5 2.05301 -0.00004 0.00073 -0.00043 0.00030 2.05331 R6 2.06758 -0.00002 0.00074 -0.00039 0.00034 2.06792 R7 2.06932 -0.00002 0.00069 -0.00045 0.00024 2.06955 R8 2.05452 -0.00001 0.00057 -0.00040 0.00017 2.05469 R9 2.06763 -0.00002 0.00065 -0.00042 0.00023 2.06786 R10 2.06907 -0.00007 0.00080 -0.00057 0.00023 2.06930 R11 2.68458 0.00040 -0.00015 0.00012 -0.00003 2.68455 R12 2.71136 0.00011 -0.00004 0.00003 -0.00001 2.71135 R13 2.87527 -0.00008 0.00022 0.00012 0.00034 2.87561 R14 2.87432 -0.00005 0.00007 0.00018 0.00025 2.87457 R15 2.87816 -0.00014 0.00031 -0.00009 0.00023 2.87839 R16 2.06051 -0.00002 0.00072 -0.00048 0.00024 2.06076 R17 2.05568 -0.00002 0.00070 -0.00049 0.00021 2.05589 R18 2.05904 0.00001 0.00059 -0.00034 0.00025 2.05929 R19 2.05999 0.00001 0.00063 -0.00041 0.00022 2.06020 R20 2.05895 -0.00001 0.00066 -0.00046 0.00020 2.05915 R21 2.05827 0.00000 0.00062 -0.00041 0.00021 2.05847 R22 2.06007 -0.00001 0.00070 -0.00052 0.00018 2.06024 R23 2.06164 -0.00006 0.00072 -0.00036 0.00035 2.06199 R24 2.05868 -0.00001 0.00079 -0.00047 0.00032 2.05901 A1 2.82212 0.00037 0.00532 0.00439 0.00971 2.83182 A2 1.91587 -0.00029 -0.01182 -0.00948 -0.02127 1.89461 A3 2.25921 0.00026 0.00653 0.00546 0.01182 2.27103 A4 1.96739 0.00003 0.00003 -0.00047 -0.00045 1.96694 A5 1.87597 0.00000 -0.00010 0.00063 0.00053 1.87650 A6 1.92862 -0.00004 -0.00008 0.00009 0.00001 1.92863 A7 1.93117 -0.00002 0.00041 -0.00016 0.00025 1.93142 A8 1.92208 0.00003 -0.00045 -0.00024 -0.00069 1.92139 A9 1.90129 0.00000 0.00006 -0.00038 -0.00032 1.90097 A10 1.90447 0.00003 0.00016 0.00006 0.00021 1.90468 A11 1.88075 0.00000 -0.00034 0.00057 0.00023 1.88098 A12 1.93201 -0.00005 -0.00019 -0.00019 -0.00038 1.93163 A13 1.93536 0.00004 0.00006 0.00032 0.00038 1.93574 A14 1.90840 0.00001 0.00013 -0.00015 -0.00002 1.90838 A15 1.90671 0.00000 0.00004 -0.00008 -0.00004 1.90668 A16 1.90031 0.00000 0.00029 -0.00047 -0.00017 1.90014 A17 1.75949 0.00048 -0.00028 0.00121 0.00093 1.76042 A18 1.91552 0.00012 -0.00059 0.00094 0.00035 1.91586 A19 1.92191 -0.00005 -0.00003 0.00014 0.00011 1.92202 A20 1.78960 -0.00001 -0.00024 0.00028 0.00005 1.78964 A21 1.92425 0.00008 -0.00011 -0.00039 -0.00050 1.92376 A22 1.94061 0.00003 0.00030 -0.00018 0.00013 1.94074 A23 1.94615 0.00000 -0.00006 0.00009 0.00003 1.94618 A24 1.93554 -0.00005 0.00012 0.00006 0.00018 1.93572 A25 1.92069 0.00001 0.00023 -0.00029 -0.00007 1.92062 A26 1.92894 -0.00003 0.00019 0.00010 0.00029 1.92923 A27 1.91879 0.00000 -0.00057 0.00068 0.00011 1.91890 A28 1.89921 0.00002 0.00006 -0.00023 -0.00017 1.89905 A29 1.89898 0.00000 0.00012 -0.00016 -0.00005 1.89894 A30 1.89671 0.00001 -0.00002 -0.00011 -0.00013 1.89659 A31 1.92708 0.00000 -0.00019 -0.00006 -0.00025 1.92684 A32 1.91726 0.00003 -0.00016 0.00035 0.00019 1.91745 A33 1.92483 -0.00001 0.00017 0.00005 0.00023 1.92505 A34 1.89774 -0.00001 0.00000 -0.00013 -0.00014 1.89760 A35 1.89707 0.00000 -0.00005 -0.00005 -0.00009 1.89698 A36 1.89934 0.00000 0.00023 -0.00018 0.00005 1.89939 A37 1.92211 -0.00001 0.00011 -0.00003 0.00008 1.92219 A38 1.92120 -0.00004 -0.00020 0.00046 0.00027 1.92147 A39 1.93236 0.00005 0.00016 0.00008 0.00024 1.93260 A40 1.89571 0.00000 0.00040 -0.00057 -0.00017 1.89554 A41 1.89116 -0.00001 -0.00031 -0.00009 -0.00040 1.89076 A42 1.90057 0.00001 -0.00015 0.00012 -0.00003 1.90053 D1 0.48223 -0.00004 -0.01809 -0.01521 -0.03333 0.44891 D2 -2.06277 -0.00001 -0.00667 -0.00537 -0.01201 -2.07478 D3 0.10814 0.00013 0.02274 0.01946 0.04221 0.15034 D4 0.45627 -0.00004 0.00852 0.00746 0.01587 0.47214 D5 2.55409 -0.00003 0.00786 0.00761 0.01536 2.56945 D6 -1.61779 -0.00003 0.00828 0.00763 0.01580 -1.60200 D7 3.10814 0.00004 0.00237 0.00224 0.00472 3.11286 D8 -1.07723 0.00006 0.00171 0.00238 0.00421 -1.07302 D9 1.03407 0.00006 0.00212 0.00241 0.00465 1.03872 D10 -0.58588 -0.00009 -0.01570 -0.01325 -0.02902 -0.61490 D11 -2.67197 -0.00008 -0.01555 -0.01330 -0.02892 -2.70088 D12 1.50011 -0.00007 -0.01583 -0.01280 -0.02870 1.47141 D13 -3.11707 0.00002 -0.00096 -0.00086 -0.00175 -3.11882 D14 1.08003 0.00003 -0.00081 -0.00092 -0.00165 1.07838 D15 -1.03108 0.00004 -0.00109 -0.00042 -0.00143 -1.03251 D16 1.75913 0.00051 -0.00267 -0.00298 -0.00565 1.75348 D17 1.03407 -0.00001 -0.00153 -0.00290 -0.00443 1.02964 D18 3.10071 -0.00001 -0.00132 -0.00289 -0.00421 3.09650 D19 -1.12064 -0.00003 -0.00136 -0.00285 -0.00420 -1.12484 D20 3.05784 -0.00003 -0.00274 -0.00167 -0.00441 3.05343 D21 -1.12727 -0.00003 -0.00240 -0.00208 -0.00448 -1.13174 D22 0.96649 -0.00004 -0.00267 -0.00171 -0.00438 0.96210 D23 1.08650 -0.00001 -0.00261 -0.00199 -0.00460 1.08190 D24 -3.09860 0.00000 -0.00226 -0.00241 -0.00467 -3.10327 D25 -1.00485 -0.00001 -0.00253 -0.00204 -0.00457 -1.00942 D26 -1.08345 0.00004 -0.00294 -0.00200 -0.00495 -1.08840 D27 1.01462 0.00004 -0.00260 -0.00242 -0.00501 1.00961 D28 3.10837 0.00003 -0.00287 -0.00205 -0.00492 3.10346 D29 1.04146 0.00004 -0.00437 -0.00090 -0.00527 1.03619 D30 3.13433 0.00004 -0.00460 -0.00087 -0.00547 3.12886 D31 -1.05543 0.00005 -0.00430 -0.00084 -0.00514 -1.06057 D32 3.09486 -0.00001 -0.00440 -0.00066 -0.00506 3.08980 D33 -1.09545 -0.00001 -0.00462 -0.00063 -0.00526 -1.10071 D34 0.99797 -0.00001 -0.00433 -0.00060 -0.00493 0.99304 D35 -1.01238 -0.00003 -0.00417 -0.00063 -0.00479 -1.01717 D36 1.08049 -0.00003 -0.00439 -0.00060 -0.00499 1.07550 D37 -3.10927 -0.00002 -0.00410 -0.00057 -0.00467 -3.11393 D38 -3.08883 0.00001 0.00140 -0.00299 -0.00160 -3.09043 D39 -0.99911 -0.00002 0.00184 -0.00343 -0.00159 -1.00070 D40 1.10320 -0.00001 0.00162 -0.00292 -0.00130 1.10190 D41 1.05381 0.00002 0.00155 -0.00296 -0.00141 1.05240 D42 -3.13965 -0.00001 0.00199 -0.00340 -0.00140 -3.14106 D43 -1.03735 0.00000 0.00177 -0.00289 -0.00112 -1.03846 D44 -1.11899 0.00002 0.00111 -0.00284 -0.00173 -1.12072 D45 0.97073 -0.00001 0.00155 -0.00327 -0.00172 0.96901 D46 3.07303 0.00000 0.00133 -0.00277 -0.00143 3.07160 Item Value Threshold Converged? Maximum Force 0.000509 0.000002 NO RMS Force 0.000104 0.000001 NO Maximum Displacement 0.049257 0.000006 NO RMS Displacement 0.013172 0.000004 NO Predicted change in Energy=-7.845208D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.732389 -0.979427 -0.934039 2 8 0 -2.238871 -0.237572 -0.208774 3 6 0 -2.269520 1.133165 -0.542209 4 6 0 -2.891742 -0.515526 1.006415 5 1 0 -1.720763 1.255905 -1.471951 6 1 0 -3.301772 1.474220 -0.667206 7 1 0 -1.785782 1.731375 0.237224 8 1 0 -2.800233 -1.582267 1.195901 9 1 0 -3.951005 -0.247724 0.945943 10 1 0 -2.432991 0.038376 1.832139 11 8 0 0.164798 -1.090339 -1.296575 12 8 0 0.726987 0.183404 -1.014381 13 6 0 1.551108 0.101382 0.157245 14 6 0 2.661860 -0.917001 -0.054213 15 1 0 3.339255 -0.914088 0.800380 16 1 0 2.246827 -1.916038 -0.169387 17 1 0 3.227782 -0.668817 -0.951790 18 6 0 2.111218 1.511444 0.266402 19 1 0 1.301917 2.235238 0.365000 20 1 0 2.756426 1.586810 1.141259 21 1 0 2.692706 1.756831 -0.621419 22 6 0 0.702741 -0.242286 1.374716 23 1 0 1.321505 -0.253275 2.272279 24 1 0 -0.085445 0.501085 1.504294 25 1 0 0.245783 -1.224905 1.261434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.829164 0.000000 3 C 2.641845 1.411042 0.000000 4 C 2.939961 1.407191 2.345971 0.000000 5 H 2.502586 2.023493 1.086563 3.263657 0.000000 6 H 3.562767 2.066434 1.094297 2.632152 1.787419 7 H 3.135273 2.069048 1.095159 2.619803 1.775269 8 H 3.029197 2.023967 3.267454 1.087297 4.042018 9 H 3.798580 2.065159 2.636066 1.094264 3.616780 10 H 3.402897 2.068612 2.619698 1.095025 3.592584 11 O 0.974002 2.772750 3.382150 3.869963 3.015121 12 O 1.867728 3.102021 3.178686 4.203251 2.711293 13 C 2.751983 3.822669 4.018832 4.565148 3.833059 14 C 3.506981 4.950017 5.362819 5.668210 5.093023 15 H 4.426145 5.708901 6.119816 6.247129 5.956185 16 H 3.215223 4.789601 5.462053 5.454249 5.244012 17 H 3.972374 5.533745 5.799589 6.427024 5.335093 18 C 3.966307 4.712549 4.470773 5.448471 4.215596 19 H 4.019947 4.356740 3.846135 5.056174 3.670161 20 H 4.802527 5.486706 5.319774 6.028250 5.194573 21 H 4.395010 5.335576 5.001892 6.244959 4.522504 22 C 2.816615 3.340739 3.794839 3.623618 4.027587 23 H 3.876371 4.339602 4.768545 4.407112 5.054926 24 H 2.925050 2.849116 3.059066 3.026001 3.478801 25 H 2.416026 3.051203 3.891063 3.226812 4.182477 6 7 8 9 10 6 H 0.000000 7 H 1.783913 0.000000 8 H 3.614529 3.595608 0.000000 9 H 2.447212 3.017832 1.779821 0.000000 10 H 3.010507 2.414308 1.779367 1.780888 0.000000 11 O 4.357772 3.757575 3.904592 4.762219 4.220350 12 O 4.244718 3.205735 4.521528 5.090418 4.255487 13 C 5.110268 3.714580 4.779921 5.569306 4.322300 14 C 6.454347 5.184626 5.642678 6.721475 5.516210 15 H 7.208402 5.794965 6.188393 7.322098 5.940584 16 H 6.521397 5.452604 5.239105 6.514626 5.452204 17 H 6.878130 5.684233 6.464049 7.437318 6.347813 18 C 5.493037 3.903310 5.878551 6.348779 5.027056 19 H 4.778969 3.131148 5.664925 5.839160 4.574739 20 H 6.323368 4.633555 6.397069 6.956529 5.459396 21 H 6.001311 4.560128 6.680165 7.114335 5.936818 22 C 4.811648 3.373718 3.754777 4.673460 3.181323 23 H 5.744519 4.211356 4.462458 5.436779 3.791441 24 H 4.000895 2.451577 3.435918 3.976811 2.415068 25 H 4.856961 3.730396 3.067607 4.320584 3.016191 11 12 13 14 15 11 O 0.000000 12 O 1.420602 0.000000 13 C 2.335733 1.434786 0.000000 14 C 2.794428 2.424159 1.521706 0.000000 15 H 3.808604 3.364787 2.154593 1.090505 0.000000 16 H 2.507424 2.726093 2.158865 1.087931 1.771370 17 H 3.111018 2.642759 2.152766 1.089728 1.772761 18 C 3.605651 2.306554 1.521155 2.510646 2.770634 19 H 3.887587 2.538358 2.158378 3.458582 3.776050 20 H 4.452718 3.276425 2.151179 2.776178 2.590440 21 H 3.866850 2.548361 2.156403 2.733505 3.094083 22 C 2.853835 2.426847 1.523177 2.516988 2.780717 23 H 3.843874 3.368423 2.156819 2.765799 2.583500 24 H 3.231118 2.665463 2.156990 3.462310 3.771840 25 H 2.562826 2.719232 2.163826 2.768241 3.143047 16 17 18 19 20 16 H 0.000000 17 H 1.769177 0.000000 18 C 3.457736 2.735735 0.000000 19 H 4.290864 3.725107 1.090214 0.000000 20 H 3.774577 3.113019 1.089656 1.771618 0.000000 21 H 3.727346 2.505837 1.089298 1.770929 1.772006 22 C 2.751346 3.459826 2.507536 2.741653 2.760021 23 H 3.095599 3.768446 2.785933 3.135410 2.593090 24 H 3.752757 4.287014 2.716345 2.496007 3.063792 25 H 2.555208 3.754985 3.457968 3.727144 3.771407 21 22 23 24 25 21 H 0.000000 22 C 3.455573 0.000000 23 H 3.780768 1.090234 0.000000 24 H 3.716676 1.091158 1.771544 0.000000 25 H 4.292239 1.089580 1.767216 1.774186 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.715248 -1.219264 -0.617897 2 8 0 -2.241865 -0.310742 -0.182152 3 6 0 -2.266419 0.899603 -0.907066 4 6 0 -2.926096 -0.223053 1.044357 5 1 0 -1.693506 0.747099 -1.817634 6 1 0 -3.295681 1.178338 -1.152853 7 1 0 -1.804662 1.706323 -0.327965 8 1 0 -2.837502 -1.185025 1.543330 9 1 0 -3.983921 0.004541 0.881200 10 1 0 -2.490453 0.554797 1.680159 11 8 0 0.191434 -1.423735 -0.909097 12 8 0 0.743419 -0.118117 -1.002830 13 6 0 1.536422 0.158214 0.160527 14 6 0 2.654409 -0.866273 0.287490 15 1 0 3.308954 -0.604046 1.119361 16 1 0 2.244562 -1.858649 0.463015 17 1 0 3.243379 -0.889272 -0.629075 18 6 0 2.090633 1.542823 -0.138837 19 1 0 1.277565 2.255468 -0.278921 20 1 0 2.712322 1.879939 0.690141 21 1 0 2.694912 1.520191 -1.044875 22 6 0 0.656835 0.181906 1.403843 23 1 0 1.251661 0.442998 2.279413 24 1 0 -0.135985 0.922622 1.288066 25 1 0 0.204995 -0.794636 1.575280 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4070498 0.8187502 0.8052722 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1629449256 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999749 0.022402 0.000025 0.001028 Ang= 2.57 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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(RM062X) = -463.816311505 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000300323 0.000030198 0.000193013 2 8 0.000060900 -0.000382019 -0.000103784 3 6 -0.000037729 0.000424522 -0.000165997 4 6 -0.000047047 0.000068934 0.000221251 5 1 -0.000011675 -0.000048072 0.000146349 6 1 0.000098458 -0.000092980 0.000048701 7 1 -0.000018731 -0.000099418 -0.000099199 8 1 -0.000021291 0.000071431 -0.000052892 9 1 0.000108731 -0.000000100 -0.000005529 10 1 -0.000046484 -0.000064067 -0.000115092 11 8 0.000036989 -0.000231896 -0.000117513 12 8 0.000131590 0.000384810 0.000017843 13 6 0.000089880 -0.000147403 0.000088659 14 6 0.000014984 0.000051411 0.000084056 15 1 -0.000069979 0.000019648 -0.000073636 16 1 0.000004494 0.000112288 -0.000015614 17 1 -0.000055327 -0.000010899 0.000058722 18 6 -0.000021763 -0.000042375 0.000019858 19 1 0.000054252 -0.000048815 0.000017650 20 1 -0.000038437 -0.000006916 -0.000075033 21 1 -0.000063894 -0.000034123 0.000055221 22 6 0.000076330 -0.000005585 -0.000036715 23 1 -0.000061076 0.000022258 -0.000048882 24 1 0.000084242 -0.000057340 -0.000023441 25 1 0.000032906 0.000086510 -0.000017997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424522 RMS 0.000117083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359361 RMS 0.000078208 Search for a local minimum. Step number 10 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -1.21D-05 DEPred=-7.85D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 8.73D-02 DXNew= 2.1213D-01 2.6195D-01 Trust test= 1.54D+00 RLast= 8.73D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 1 1 -1 0 -1 0 0 Eigenvalues --- 0.00155 0.00419 0.00433 0.00453 0.00675 Eigenvalues --- 0.01268 0.01528 0.01672 0.02936 0.04446 Eigenvalues --- 0.05627 0.05692 0.05694 0.05721 0.05743 Eigenvalues --- 0.05750 0.05900 0.06060 0.06386 0.07758 Eigenvalues --- 0.07765 0.08072 0.08117 0.08476 0.10630 Eigenvalues --- 0.15995 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16017 0.16026 0.16098 0.16131 0.16355 Eigenvalues --- 0.16417 0.17342 0.20456 0.20600 0.27169 Eigenvalues --- 0.29833 0.29901 0.31820 0.33669 0.33842 Eigenvalues --- 0.33886 0.33916 0.34091 0.34305 0.34317 Eigenvalues --- 0.34357 0.34391 0.34421 0.34450 0.34587 Eigenvalues --- 0.34659 0.34783 0.35480 0.38722 0.42562 Eigenvalues --- 0.43998 0.44735 0.49176 0.55224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.45441807D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48490 -0.61654 0.12400 0.09389 -0.08625 Iteration 1 RMS(Cart)= 0.01079629 RMS(Int)= 0.00005625 Iteration 2 RMS(Cart)= 0.00010415 RMS(Int)= 0.00002582 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45662 -0.00016 0.00334 -0.00239 0.00095 3.45757 R2 1.84060 0.00022 -0.00033 0.00027 -0.00006 1.84054 R3 2.66648 0.00020 0.00004 0.00044 0.00048 2.66697 R4 2.65920 0.00003 -0.00004 0.00003 -0.00001 2.65919 R5 2.05331 -0.00014 0.00001 -0.00019 -0.00018 2.05313 R6 2.06792 -0.00013 0.00000 -0.00019 -0.00018 2.06774 R7 2.06955 -0.00013 -0.00005 -0.00020 -0.00025 2.06930 R8 2.05469 -0.00008 -0.00006 -0.00008 -0.00013 2.05456 R9 2.06786 -0.00010 -0.00004 -0.00012 -0.00016 2.06770 R10 2.06930 -0.00014 -0.00006 -0.00016 -0.00022 2.06908 R11 2.68455 0.00036 -0.00024 0.00063 0.00039 2.68494 R12 2.71135 0.00005 -0.00012 0.00020 0.00008 2.71144 R13 2.87561 -0.00020 0.00012 -0.00045 -0.00034 2.87527 R14 2.87457 -0.00015 0.00009 -0.00036 -0.00026 2.87430 R15 2.87839 -0.00019 0.00004 -0.00030 -0.00026 2.87812 R16 2.06076 -0.00010 -0.00005 -0.00010 -0.00015 2.06061 R17 2.05589 -0.00010 -0.00005 -0.00012 -0.00017 2.05572 R18 2.05929 -0.00008 -0.00003 -0.00010 -0.00013 2.05916 R19 2.06020 -0.00007 -0.00006 -0.00006 -0.00012 2.06009 R20 2.05915 -0.00008 -0.00007 -0.00006 -0.00014 2.05902 R21 2.05847 -0.00009 -0.00005 -0.00010 -0.00015 2.05833 R22 2.06024 -0.00008 -0.00009 -0.00001 -0.00010 2.06015 R23 2.06199 -0.00010 0.00000 -0.00005 -0.00005 2.06194 R24 2.05901 -0.00009 0.00000 -0.00007 -0.00007 2.05894 A1 2.83182 -0.00013 0.00438 0.00033 0.00471 2.83653 A2 1.89461 -0.00011 -0.00944 -0.00414 -0.01355 1.88105 A3 2.27103 0.00011 0.00530 0.00199 0.00716 2.27820 A4 1.96694 -0.00001 -0.00024 -0.00033 -0.00058 1.96636 A5 1.87650 -0.00004 0.00031 -0.00036 -0.00005 1.87645 A6 1.92863 -0.00006 0.00006 -0.00019 -0.00013 1.92850 A7 1.93142 -0.00003 0.00013 -0.00022 -0.00009 1.93132 A8 1.92139 0.00008 -0.00036 0.00054 0.00018 1.92157 A9 1.90097 0.00000 -0.00018 -0.00024 -0.00041 1.90056 A10 1.90468 0.00005 0.00003 0.00046 0.00049 1.90517 A11 1.88098 -0.00003 0.00022 -0.00031 -0.00009 1.88090 A12 1.93163 -0.00002 -0.00015 -0.00011 -0.00026 1.93137 A13 1.93574 -0.00001 0.00020 -0.00007 0.00013 1.93587 A14 1.90838 0.00002 -0.00005 0.00011 0.00006 1.90844 A15 1.90668 0.00003 -0.00005 0.00030 0.00024 1.90692 A16 1.90014 0.00001 -0.00017 0.00008 -0.00008 1.90005 A17 1.76042 0.00009 0.00017 -0.00002 0.00015 1.76057 A18 1.91586 -0.00014 0.00007 -0.00030 -0.00023 1.91564 A19 1.92202 0.00000 0.00001 0.00038 0.00040 1.92242 A20 1.78964 0.00000 0.00004 -0.00007 -0.00002 1.78962 A21 1.92376 0.00001 -0.00031 -0.00015 -0.00046 1.92329 A22 1.94074 -0.00001 0.00009 -0.00018 -0.00009 1.94065 A23 1.94618 0.00001 -0.00002 0.00013 0.00011 1.94629 A24 1.93572 -0.00001 0.00019 -0.00014 0.00005 1.93577 A25 1.92062 -0.00001 -0.00011 0.00003 -0.00008 1.92054 A26 1.92923 -0.00005 0.00017 -0.00018 -0.00001 1.92922 A27 1.91890 -0.00001 0.00016 -0.00026 -0.00009 1.91881 A28 1.89905 0.00004 -0.00013 0.00034 0.00022 1.89926 A29 1.89894 0.00002 -0.00005 0.00014 0.00009 1.89903 A30 1.89659 0.00001 -0.00006 -0.00007 -0.00013 1.89646 A31 1.92684 0.00001 -0.00008 0.00005 -0.00003 1.92681 A32 1.91745 0.00001 0.00007 0.00000 0.00008 1.91753 A33 1.92505 -0.00004 0.00012 -0.00024 -0.00013 1.92493 A34 1.89760 0.00000 -0.00005 0.00004 -0.00002 1.89759 A35 1.89698 0.00001 -0.00005 0.00008 0.00003 1.89701 A36 1.89939 0.00001 -0.00001 0.00008 0.00007 1.89946 A37 1.92219 0.00004 -0.00002 0.00048 0.00047 1.92266 A38 1.92147 -0.00003 0.00022 -0.00029 -0.00007 1.92140 A39 1.93260 -0.00003 0.00008 -0.00030 -0.00022 1.93239 A40 1.89554 -0.00001 -0.00012 0.00001 -0.00011 1.89543 A41 1.89076 0.00001 -0.00018 0.00017 -0.00001 1.89074 A42 1.90053 0.00002 0.00001 -0.00006 -0.00006 1.90048 D1 0.44891 0.00002 -0.01405 -0.00472 -0.01879 0.43012 D2 -2.07478 0.00006 -0.00463 0.00046 -0.00415 -2.07893 D3 0.15034 0.00015 0.01906 0.00843 0.02748 0.17783 D4 0.47214 -0.00004 0.00708 0.00260 0.00959 0.48173 D5 2.56945 0.00000 0.00687 0.00292 0.00970 2.57916 D6 -1.60200 0.00001 0.00703 0.00323 0.01018 -1.59182 D7 3.11286 -0.00001 0.00220 -0.00040 0.00188 3.11474 D8 -1.07302 0.00002 0.00199 -0.00008 0.00199 -1.07102 D9 1.03872 0.00003 0.00215 0.00023 0.00247 1.04118 D10 -0.61490 -0.00006 -0.01287 -0.00634 -0.01926 -0.63416 D11 -2.70088 -0.00005 -0.01287 -0.00621 -0.01913 -2.72002 D12 1.47141 -0.00004 -0.01269 -0.00620 -0.01894 1.45246 D13 -3.11882 0.00001 -0.00081 0.00000 -0.00077 -3.11959 D14 1.07838 0.00001 -0.00081 0.00012 -0.00064 1.07774 D15 -1.03251 0.00002 -0.00063 0.00013 -0.00045 -1.03296 D16 1.75348 0.00020 -0.00369 -0.00001 -0.00370 1.74977 D17 1.02964 0.00005 -0.00197 0.00282 0.00085 1.03049 D18 3.09650 0.00004 -0.00184 0.00275 0.00091 3.09742 D19 -1.12484 0.00003 -0.00174 0.00249 0.00075 -1.12409 D20 3.05343 -0.00001 -0.00185 0.00017 -0.00168 3.05175 D21 -1.13174 0.00001 -0.00197 0.00050 -0.00147 -1.13321 D22 0.96210 -0.00001 -0.00182 0.00014 -0.00169 0.96042 D23 1.08190 0.00000 -0.00196 0.00013 -0.00183 1.08007 D24 -3.10327 0.00001 -0.00208 0.00046 -0.00162 -3.10489 D25 -1.00942 -0.00001 -0.00193 0.00009 -0.00184 -1.01126 D26 -1.08840 0.00001 -0.00225 0.00034 -0.00192 -1.09032 D27 1.00961 0.00002 -0.00237 0.00067 -0.00170 1.00791 D28 3.10346 0.00000 -0.00223 0.00030 -0.00192 3.10154 D29 1.03619 0.00001 -0.00230 0.00180 -0.00050 1.03569 D30 3.12886 0.00002 -0.00237 0.00188 -0.00049 3.12837 D31 -1.06057 0.00001 -0.00226 0.00183 -0.00043 -1.06101 D32 3.08980 0.00001 -0.00222 0.00213 -0.00009 3.08972 D33 -1.10071 0.00001 -0.00229 0.00221 -0.00008 -1.10079 D34 0.99304 0.00001 -0.00219 0.00216 -0.00002 0.99302 D35 -1.01717 0.00001 -0.00204 0.00207 0.00003 -1.01714 D36 1.07550 0.00001 -0.00211 0.00215 0.00004 1.07554 D37 -3.11393 0.00001 -0.00201 0.00210 0.00010 -3.11384 D38 -3.09043 0.00001 -0.00122 0.00018 -0.00104 -3.09147 D39 -1.00070 0.00001 -0.00125 0.00031 -0.00093 -1.00163 D40 1.10190 -0.00001 -0.00104 -0.00015 -0.00119 1.10071 D41 1.05240 0.00000 -0.00101 -0.00029 -0.00130 1.05110 D42 -3.14106 -0.00001 -0.00103 -0.00016 -0.00119 3.14094 D43 -1.03846 -0.00002 -0.00083 -0.00062 -0.00145 -1.03991 D44 -1.12072 0.00001 -0.00125 -0.00006 -0.00131 -1.12203 D45 0.96901 0.00001 -0.00127 0.00007 -0.00120 0.96781 D46 3.07160 -0.00001 -0.00107 -0.00039 -0.00145 3.07014 Item Value Threshold Converged? Maximum Force 0.000359 0.000002 NO RMS Force 0.000078 0.000001 NO Maximum Displacement 0.039235 0.000006 NO RMS Displacement 0.010796 0.000004 NO Predicted change in Energy=-3.938543D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.731741 -0.975243 -0.930917 2 8 0 -2.245153 -0.244526 -0.207515 3 6 0 -2.270632 1.123595 -0.552994 4 6 0 -2.894547 -0.507815 1.012785 5 1 0 -1.726782 1.235142 -1.486911 6 1 0 -3.301772 1.468826 -0.674809 7 1 0 -1.778703 1.725909 0.217919 8 1 0 -2.808308 -1.573265 1.211380 9 1 0 -3.952418 -0.234538 0.953951 10 1 0 -2.429561 0.050950 1.831561 11 8 0 0.163775 -1.082776 -1.298485 12 8 0 0.726090 0.189966 -1.011031 13 6 0 1.552051 0.102268 0.158941 14 6 0 2.663460 -0.913730 -0.059150 15 1 0 3.342741 -0.913320 0.793848 16 1 0 2.249432 -1.912709 -0.177568 17 1 0 3.226881 -0.661175 -0.956997 18 6 0 2.110939 1.512113 0.274990 19 1 0 1.301105 2.234563 0.378248 20 1 0 2.756958 1.583502 1.149494 21 1 0 2.691167 1.762620 -0.612132 22 6 0 0.705280 -0.248649 1.375279 23 1 0 1.324753 -0.265267 2.272204 24 1 0 -0.082678 0.493967 1.510238 25 1 0 0.248063 -1.230440 1.256357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.829665 0.000000 3 C 2.629854 1.411297 0.000000 4 C 2.945199 1.407184 2.345726 0.000000 5 H 2.486974 2.023605 1.086470 3.263442 0.000000 6 H 3.555858 2.066490 1.094200 2.630763 1.787376 7 H 3.116436 2.069102 1.095026 2.620389 1.774822 8 H 3.042893 2.023847 3.267287 1.087226 4.041982 9 H 3.804488 2.064911 2.635112 1.094181 3.615414 10 H 3.401022 2.068609 2.619528 1.094909 3.592835 11 O 0.973970 2.774133 3.369001 3.876323 2.997074 12 O 1.867994 3.108489 3.172035 4.206156 2.708400 13 C 2.750369 3.830576 4.020307 4.568752 3.839658 14 C 3.505874 4.956241 5.360955 5.674967 5.092187 15 H 4.424935 5.716167 6.121516 6.254289 5.959681 16 H 3.214618 4.794270 5.458119 5.463625 5.237711 17 H 3.971147 5.538815 5.794072 6.432375 5.330628 18 C 3.965095 4.721666 4.476010 5.447875 4.231915 19 H 4.018611 4.366342 3.854707 5.052403 3.694016 20 H 4.800656 5.495841 5.327911 6.027587 5.213051 21 H 4.394749 5.344118 5.003129 6.244632 4.534505 22 C 2.812740 3.348179 3.802281 3.627302 4.038401 23 H 3.872108 4.346684 4.778857 4.409928 5.068928 24 H 2.922174 2.858731 3.072539 3.026159 3.497902 25 H 2.410251 3.054681 3.893463 3.233808 4.183853 6 7 8 9 10 6 H 0.000000 7 H 1.784039 0.000000 8 H 3.613244 3.596053 0.000000 9 H 2.444922 3.018300 1.779732 0.000000 10 H 3.008823 2.415148 1.779368 1.780673 0.000000 11 O 4.348524 3.736497 3.920878 4.768230 4.219942 12 O 4.239363 3.184874 4.532115 5.092131 4.249446 13 C 5.110990 3.705889 4.788296 5.571774 4.318973 14 C 6.452875 5.174675 5.655924 6.727371 5.517631 15 H 7.209793 5.790199 6.200425 7.328419 5.943579 16 H 6.519041 5.442593 5.255962 6.523767 5.457613 17 H 6.873125 5.668727 6.477444 7.441510 6.346535 18 C 5.495583 3.895931 5.881784 6.346344 5.017375 19 H 4.783488 3.125644 5.664004 5.833301 4.560500 20 H 6.328462 4.632529 6.398531 6.954080 5.451046 21 H 6.000463 4.546434 6.685623 7.111855 5.926492 22 C 4.817576 3.377651 3.758560 4.676737 3.182009 23 H 5.752973 4.220936 4.463004 5.439418 3.793288 24 H 4.010903 2.462573 3.433923 3.976816 2.409849 25 H 4.859708 3.731773 3.075867 4.327506 3.023655 11 12 13 14 15 11 O 0.000000 12 O 1.420810 0.000000 13 C 2.335750 1.434830 0.000000 14 C 2.795166 2.424381 1.521526 0.000000 15 H 3.809513 3.364772 2.154320 1.090425 0.000000 16 H 2.509026 2.726990 2.158636 1.087842 1.771370 17 H 3.110784 2.642218 2.152490 1.089659 1.772697 18 C 3.605651 2.306454 1.521015 2.510307 2.769345 19 H 3.887119 2.537936 2.158183 3.458190 3.774939 20 H 4.452666 3.276314 2.151058 2.775919 2.589159 21 H 3.867178 2.548311 2.156132 2.733021 3.092245 22 C 2.852719 2.426374 1.523038 2.516821 2.781376 23 H 3.842657 3.368274 2.156995 2.765475 2.584141 24 H 3.230446 2.665206 2.156797 3.462061 3.771892 25 H 2.560494 2.717925 2.163520 2.768575 3.145077 16 17 18 19 20 16 H 0.000000 17 H 1.768969 0.000000 18 C 3.457368 2.736110 0.000000 19 H 4.290469 3.725156 1.090150 0.000000 20 H 3.773879 3.113953 1.089584 1.771499 0.000000 21 H 3.727199 2.506133 1.089221 1.770834 1.771930 22 C 2.750425 3.459503 2.507349 2.741427 2.759917 23 H 3.093619 3.768630 2.786760 3.136364 2.594154 24 H 3.752269 4.286582 2.715588 2.495182 3.062802 25 H 2.554822 3.754511 3.457598 3.726422 3.771503 21 22 23 24 25 21 H 0.000000 22 C 3.455250 0.000000 23 H 3.781376 1.090183 0.000000 24 H 3.715932 1.091133 1.771409 0.000000 25 H 4.291668 1.089542 1.767135 1.774098 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.715434 -1.244755 -0.551571 2 8 0 -2.247842 -0.324256 -0.161597 3 6 0 -2.265983 0.839894 -0.959210 4 6 0 -2.928187 -0.156150 1.058664 5 1 0 -1.698357 0.627301 -1.860887 6 1 0 -3.294037 1.111440 -1.217359 7 1 0 -1.794795 1.676373 -0.432552 8 1 0 -2.845868 -1.086434 1.615312 9 1 0 -3.984504 0.069373 0.883830 10 1 0 -2.485118 0.655734 1.644632 11 8 0 0.189388 -1.463712 -0.837883 12 8 0 0.742632 -0.164484 -0.994812 13 6 0 1.538245 0.165749 0.152656 14 6 0 2.656081 -0.851860 0.325736 15 1 0 3.313137 -0.549943 1.141918 16 1 0 2.246400 -1.834312 0.550125 17 1 0 3.242179 -0.919479 -0.590383 18 6 0 2.092325 1.534368 -0.212535 19 1 0 1.279264 2.239863 -0.384684 20 1 0 2.715492 1.909987 0.598493 21 1 0 2.694949 1.468701 -1.117485 22 6 0 0.660792 0.248287 1.394794 23 1 0 1.256946 0.548807 2.256644 24 1 0 -0.131242 0.983877 1.245932 25 1 0 0.207929 -0.718642 1.611740 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4091772 0.8175651 0.8043419 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.0929618261 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999667 0.025806 -0.000213 0.000260 Ang= 2.96 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 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(RM062X) = -463.816318987 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000398424 -0.000117114 0.000184146 2 8 0.000151942 -0.000206415 -0.000156475 3 6 -0.000052864 0.000334263 -0.000119507 4 6 -0.000036703 0.000008271 0.000177088 5 1 0.000017108 -0.000025426 0.000073159 6 1 0.000055157 -0.000077703 0.000033346 7 1 -0.000001834 -0.000064349 -0.000045893 8 1 -0.000014825 0.000032128 -0.000031938 9 1 0.000053843 0.000002651 -0.000007045 10 1 -0.000020270 -0.000046974 -0.000058225 11 8 0.000107576 -0.000082676 -0.000092115 12 8 0.000130130 0.000240715 -0.000001631 13 6 0.000060919 -0.000082206 0.000091385 14 6 0.000003051 0.000012038 0.000039318 15 1 -0.000050042 0.000017182 -0.000035685 16 1 -0.000017507 0.000046197 -0.000023046 17 1 -0.000017678 0.000004725 0.000027514 18 6 -0.000020697 0.000003198 0.000012388 19 1 0.000028259 -0.000016690 0.000017804 20 1 -0.000004283 -0.000014014 -0.000039272 21 1 -0.000032768 -0.000007236 0.000013330 22 6 0.000014809 -0.000016633 -0.000008234 23 1 -0.000031842 0.000027050 -0.000035410 24 1 0.000050464 -0.000028702 -0.000025510 25 1 0.000026479 0.000057721 0.000010506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398424 RMS 0.000092326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275400 RMS 0.000058230 Search for a local minimum. Step number 11 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -7.48D-06 DEPred=-3.94D-06 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 5.33D-02 DXNew= 3.5676D-01 1.6001D-01 Trust test= 1.90D+00 RLast= 5.33D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 1 1 1 -1 0 -1 0 0 Eigenvalues --- 0.00174 0.00421 0.00433 0.00449 0.00680 Eigenvalues --- 0.01259 0.01527 0.01687 0.03035 0.04456 Eigenvalues --- 0.05549 0.05690 0.05694 0.05706 0.05743 Eigenvalues --- 0.05751 0.05772 0.05907 0.06703 0.07759 Eigenvalues --- 0.07769 0.08060 0.08095 0.08718 0.10631 Eigenvalues --- 0.15994 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16011 Eigenvalues --- 0.16015 0.16023 0.16078 0.16153 0.16344 Eigenvalues --- 0.16383 0.17340 0.20378 0.20610 0.27730 Eigenvalues --- 0.29833 0.29909 0.31659 0.33742 0.33840 Eigenvalues --- 0.33891 0.33925 0.34036 0.34303 0.34317 Eigenvalues --- 0.34360 0.34392 0.34429 0.34458 0.34587 Eigenvalues --- 0.34654 0.34780 0.35407 0.37699 0.42641 Eigenvalues --- 0.43717 0.44288 0.49471 0.53523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.58733889D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26885 -0.34795 -0.14015 0.15266 0.06659 Iteration 1 RMS(Cart)= 0.00326943 RMS(Int)= 0.00001511 Iteration 2 RMS(Cart)= 0.00000648 RMS(Int)= 0.00001432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45757 -0.00019 -0.00139 -0.00224 -0.00363 3.45393 R2 1.84054 0.00023 0.00011 0.00033 0.00044 1.84098 R3 2.66697 0.00018 0.00015 0.00035 0.00050 2.66746 R4 2.65919 0.00008 0.00003 0.00017 0.00021 2.65940 R5 2.05313 -0.00006 -0.00017 0.00002 -0.00015 2.05298 R6 2.06774 -0.00008 -0.00017 -0.00006 -0.00023 2.06751 R7 2.06930 -0.00007 -0.00017 -0.00003 -0.00021 2.06909 R8 2.05456 -0.00004 -0.00011 0.00002 -0.00009 2.05447 R9 2.06770 -0.00005 -0.00014 0.00001 -0.00013 2.06757 R10 2.06908 -0.00007 -0.00019 0.00000 -0.00019 2.06889 R11 2.68494 0.00028 0.00023 0.00034 0.00056 2.68551 R12 2.71144 0.00003 0.00000 0.00006 0.00006 2.71150 R13 2.87527 -0.00011 -0.00017 -0.00014 -0.00032 2.87495 R14 2.87430 -0.00004 -0.00010 0.00005 -0.00005 2.87425 R15 2.87812 -0.00009 -0.00018 0.00000 -0.00018 2.87795 R16 2.06061 -0.00006 -0.00015 -0.00002 -0.00017 2.06044 R17 2.05572 -0.00003 -0.00014 0.00007 -0.00007 2.05566 R18 2.05916 -0.00003 -0.00011 0.00004 -0.00007 2.05909 R19 2.06009 -0.00003 -0.00011 0.00004 -0.00007 2.06001 R20 2.05902 -0.00004 -0.00013 0.00004 -0.00009 2.05893 R21 2.05833 -0.00003 -0.00012 0.00006 -0.00006 2.05827 R22 2.06015 -0.00005 -0.00012 0.00000 -0.00012 2.06003 R23 2.06194 -0.00006 -0.00013 -0.00001 -0.00014 2.06180 R24 2.05894 -0.00006 -0.00013 -0.00004 -0.00017 2.05876 A1 2.83653 -0.00020 -0.00062 -0.00015 -0.00077 2.83576 A2 1.88105 -0.00002 0.00031 -0.00117 -0.00087 1.88018 A3 2.27820 -0.00001 -0.00028 0.00025 0.00004 2.27824 A4 1.96636 0.00001 -0.00011 0.00006 -0.00004 1.96632 A5 1.87645 -0.00002 -0.00009 -0.00003 -0.00013 1.87632 A6 1.92850 -0.00007 -0.00005 -0.00034 -0.00039 1.92810 A7 1.93132 -0.00003 -0.00014 -0.00010 -0.00024 1.93108 A8 1.92157 0.00007 0.00024 0.00033 0.00056 1.92214 A9 1.90056 0.00000 -0.00009 -0.00005 -0.00014 1.90041 A10 1.90517 0.00005 0.00013 0.00021 0.00034 1.90551 A11 1.88090 -0.00002 -0.00001 -0.00015 -0.00016 1.88074 A12 1.93137 -0.00002 -0.00004 -0.00002 -0.00006 1.93131 A13 1.93587 0.00000 0.00000 -0.00002 -0.00002 1.93586 A14 1.90844 0.00001 0.00001 0.00002 0.00002 1.90846 A15 1.90692 0.00001 0.00008 0.00004 0.00013 1.90704 A16 1.90005 0.00001 -0.00003 0.00012 0.00009 1.90014 A17 1.76057 0.00017 -0.00009 0.00054 0.00044 1.76101 A18 1.91564 -0.00001 -0.00022 -0.00009 -0.00031 1.91533 A19 1.92242 -0.00003 0.00002 -0.00025 -0.00023 1.92219 A20 1.78962 0.00001 0.00000 -0.00001 -0.00001 1.78961 A21 1.92329 0.00002 -0.00008 0.00009 0.00001 1.92330 A22 1.94065 0.00001 -0.00003 0.00009 0.00006 1.94071 A23 1.94629 0.00002 0.00007 0.00010 0.00017 1.94646 A24 1.93577 -0.00003 0.00001 -0.00003 -0.00002 1.93575 A25 1.92054 -0.00002 -0.00003 -0.00009 -0.00012 1.92042 A26 1.92922 -0.00004 -0.00010 -0.00011 -0.00021 1.92901 A27 1.91881 -0.00001 0.00004 -0.00010 -0.00006 1.91875 A28 1.89926 0.00004 0.00009 0.00023 0.00032 1.89959 A29 1.89903 0.00002 0.00003 0.00007 0.00010 1.89912 A30 1.89646 0.00001 -0.00004 0.00002 -0.00002 1.89644 A31 1.92681 0.00002 0.00006 0.00011 0.00017 1.92698 A32 1.91753 -0.00001 0.00002 -0.00013 -0.00011 1.91742 A33 1.92493 -0.00001 -0.00008 -0.00002 -0.00009 1.92483 A34 1.89759 0.00000 -0.00001 0.00004 0.00003 1.89762 A35 1.89701 0.00000 0.00002 -0.00001 0.00001 1.89702 A36 1.89946 0.00001 -0.00002 0.00000 -0.00002 1.89944 A37 1.92266 0.00000 0.00011 -0.00003 0.00009 1.92274 A38 1.92140 -0.00004 -0.00007 -0.00013 -0.00020 1.92120 A39 1.93239 0.00001 -0.00007 0.00013 0.00005 1.93244 A40 1.89543 0.00001 -0.00007 -0.00003 -0.00010 1.89532 A41 1.89074 0.00001 0.00011 0.00004 0.00014 1.89089 A42 1.90048 0.00001 0.00000 0.00002 0.00002 1.90050 D1 0.43012 -0.00003 -0.00017 -0.00330 -0.00345 0.42667 D2 -2.07893 -0.00002 -0.00012 -0.00166 -0.00179 -2.08072 D3 0.17783 -0.00001 -0.00043 0.00288 0.00245 0.18028 D4 0.48173 -0.00001 -0.00042 0.00086 0.00048 0.48221 D5 2.57916 0.00001 -0.00022 0.00103 0.00086 2.58002 D6 -1.59182 0.00001 -0.00018 0.00100 0.00087 -1.59095 D7 3.11474 -0.00003 -0.00043 -0.00028 -0.00075 3.11398 D8 -1.07102 0.00000 -0.00022 -0.00011 -0.00038 -1.07140 D9 1.04118 0.00000 -0.00019 -0.00014 -0.00037 1.04082 D10 -0.63416 -0.00003 0.00015 -0.00298 -0.00280 -0.63697 D11 -2.72002 -0.00002 0.00018 -0.00290 -0.00270 -2.72271 D12 1.45246 -0.00002 0.00025 -0.00303 -0.00276 1.44971 D13 -3.11959 -0.00001 0.00013 -0.00096 -0.00085 -3.12044 D14 1.07774 0.00000 0.00016 -0.00087 -0.00075 1.07700 D15 -1.03296 -0.00001 0.00023 -0.00100 -0.00081 -1.03377 D16 1.74977 0.00009 0.00282 -0.00050 0.00232 1.75209 D17 1.03049 0.00000 0.00091 -0.00047 0.00043 1.03092 D18 3.09742 0.00000 0.00088 -0.00049 0.00039 3.09781 D19 -1.12409 -0.00002 0.00086 -0.00049 0.00037 -1.12372 D20 3.05175 0.00000 0.00048 0.00147 0.00195 3.05370 D21 -1.13321 0.00001 0.00051 0.00162 0.00214 -1.13107 D22 0.96042 0.00000 0.00043 0.00151 0.00194 0.96236 D23 1.08007 0.00000 0.00048 0.00158 0.00206 1.08213 D24 -3.10489 0.00001 0.00052 0.00173 0.00225 -3.10264 D25 -1.01126 0.00000 0.00044 0.00162 0.00206 -1.00920 D26 -1.09032 0.00002 0.00044 0.00147 0.00192 -1.08840 D27 1.00791 0.00003 0.00048 0.00163 0.00210 1.01002 D28 3.10154 0.00002 0.00040 0.00151 0.00191 3.10345 D29 1.03569 0.00003 0.00124 0.00239 0.00363 1.03932 D30 3.12837 0.00003 0.00128 0.00243 0.00371 3.13208 D31 -1.06101 0.00002 0.00122 0.00234 0.00357 -1.05744 D32 3.08972 0.00000 0.00125 0.00214 0.00338 3.09310 D33 -1.10079 0.00000 0.00129 0.00217 0.00347 -1.09733 D34 0.99302 0.00000 0.00123 0.00208 0.00332 0.99634 D35 -1.01714 0.00001 0.00132 0.00231 0.00363 -1.01351 D36 1.07554 0.00002 0.00136 0.00235 0.00371 1.07925 D37 -3.11384 0.00001 0.00131 0.00226 0.00357 -3.11027 D38 -3.09147 0.00001 -0.00012 0.00167 0.00155 -3.08992 D39 -1.00163 0.00000 -0.00018 0.00153 0.00135 -1.00028 D40 1.10071 -0.00001 -0.00028 0.00156 0.00128 1.10199 D41 1.05110 0.00002 -0.00014 0.00186 0.00172 1.05282 D42 3.14094 0.00001 -0.00020 0.00172 0.00152 -3.14073 D43 -1.03991 0.00000 -0.00029 0.00175 0.00145 -1.03846 D44 -1.12203 0.00002 -0.00015 0.00169 0.00154 -1.12050 D45 0.96781 0.00000 -0.00022 0.00155 0.00134 0.96914 D46 3.07014 0.00000 -0.00031 0.00158 0.00127 3.07141 Item Value Threshold Converged? Maximum Force 0.000275 0.000002 NO RMS Force 0.000058 0.000001 NO Maximum Displacement 0.011527 0.000006 NO RMS Displacement 0.003269 0.000004 NO Predicted change in Energy=-1.071740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.733713 -0.976380 -0.928249 2 8 0 -2.246263 -0.245339 -0.208238 3 6 0 -2.269441 1.122768 -0.555011 4 6 0 -2.896772 -0.506498 1.012051 5 1 0 -1.724280 1.232610 -1.488273 6 1 0 -3.299997 1.468961 -0.677943 7 1 0 -1.777315 1.724767 0.215868 8 1 0 -2.812984 -1.572010 1.211088 9 1 0 -3.953937 -0.230907 0.952578 10 1 0 -2.430864 0.051619 1.830613 11 8 0 0.162288 -1.083652 -1.295327 12 8 0 0.724303 0.189748 -1.008727 13 6 0 1.552207 0.102177 0.159921 14 6 0 2.663920 -0.912678 -0.060746 15 1 0 3.343453 -0.913593 0.791937 16 1 0 2.250144 -1.911479 -0.181213 17 1 0 3.226749 -0.657929 -0.958299 18 6 0 2.110066 1.512419 0.275764 19 1 0 1.300094 2.233877 0.384348 20 1 0 2.760344 1.582818 1.147128 21 1 0 2.685630 1.765070 -0.613743 22 6 0 0.707719 -0.250003 1.377363 23 1 0 1.328220 -0.265014 2.273528 24 1 0 -0.081360 0.491199 1.512945 25 1 0 0.252187 -1.232582 1.259324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.827743 0.000000 3 C 2.627583 1.411561 0.000000 4 C 2.943532 1.407293 2.346004 0.000000 5 H 2.484851 2.023682 1.086391 3.263565 0.000000 6 H 3.553612 2.066350 1.094079 2.630800 1.787563 7 H 3.113568 2.069080 1.094917 2.620235 1.774579 8 H 3.042188 2.023788 3.267472 1.087177 4.041995 9 H 3.803036 2.064910 2.634917 1.094113 3.615385 10 H 3.398297 2.068617 2.620041 1.094810 3.592911 11 O 0.974203 2.772300 3.365957 3.874913 2.993566 12 O 1.868727 3.107144 3.168420 4.204817 2.704271 13 C 2.751877 3.832059 4.019667 4.570560 3.837940 14 C 3.507211 4.957518 5.359607 5.677779 5.088850 15 H 4.425637 5.717677 6.120916 6.257362 5.957135 16 H 3.214945 4.795250 5.456466 5.467046 5.233521 17 H 3.973357 5.539556 5.791513 6.434495 5.326133 18 C 3.966213 4.722454 4.474605 5.448538 4.229932 19 H 4.020576 4.367415 3.854677 5.051470 3.695414 20 H 4.802616 5.499572 5.329884 6.032119 5.213429 21 H 4.393901 5.341324 4.996872 6.242310 4.527209 22 C 2.814462 3.352634 3.805529 3.632024 4.040375 23 H 3.874143 4.351606 4.782231 4.415902 5.070678 24 H 2.922120 2.862125 3.076202 3.028669 3.500884 25 H 2.413114 3.061151 3.898474 3.241032 4.187229 6 7 8 9 10 6 H 0.000000 7 H 1.784067 0.000000 8 H 3.612911 3.596083 0.000000 9 H 2.444542 3.017463 1.779651 0.000000 10 H 3.009502 2.415357 1.779326 1.780595 0.000000 11 O 4.345620 3.732692 3.920823 4.766924 4.217201 12 O 4.235657 3.180253 4.532523 5.090147 4.246882 13 C 5.110186 3.704274 4.791946 5.572869 4.319562 14 C 6.451468 5.172736 5.661162 6.729611 5.519414 15 H 7.209198 5.789220 6.205716 7.331013 5.945856 16 H 6.517528 5.440623 5.262034 6.526900 5.460131 17 H 6.870274 5.665383 6.482295 7.442852 6.347446 18 C 5.493653 3.893637 5.884297 6.345817 5.017124 19 H 4.782719 3.123784 5.664423 5.831199 4.557848 20 H 6.330213 4.634409 6.404610 6.957659 5.455306 21 H 5.993291 4.539577 6.685871 7.107822 5.923622 22 C 4.820882 3.379968 3.764399 4.681008 3.185453 23 H 5.756582 4.223451 4.470636 5.444928 3.798307 24 H 4.014428 2.465839 3.436527 3.978982 2.411288 25 H 4.865116 3.735451 3.084285 4.334620 3.028912 11 12 13 14 15 11 O 0.000000 12 O 1.421108 0.000000 13 C 2.335768 1.434863 0.000000 14 C 2.794921 2.424072 1.521358 0.000000 15 H 3.808596 3.364476 2.154018 1.090337 0.000000 16 H 2.507128 2.725459 2.158309 1.087808 1.771474 17 H 3.112193 2.642600 2.152271 1.089621 1.772657 18 C 3.605795 2.306451 1.520990 2.510197 2.770057 19 H 3.888690 2.539814 2.158257 3.458169 3.774653 20 H 4.452589 3.276251 2.150924 2.774124 2.588097 21 H 3.866139 2.546459 2.156019 2.734340 3.095788 22 C 2.852322 2.426331 1.522943 2.516748 2.780318 23 H 3.842694 3.368193 2.156927 2.766297 2.583976 24 H 3.228919 2.664357 2.156515 3.461783 3.771291 25 H 2.560568 2.718451 2.163405 2.767920 3.142630 16 17 18 19 20 16 H 0.000000 17 H 1.768900 0.000000 18 C 3.457098 2.735015 0.000000 19 H 4.290271 3.725217 1.090112 0.000000 20 H 3.772918 3.109873 1.089538 1.771452 0.000000 21 H 3.727431 2.506482 1.089188 1.770784 1.771854 22 C 2.751133 3.459369 2.507235 2.739826 2.761434 23 H 3.096215 3.768753 2.785967 3.132770 2.595042 24 H 3.752192 4.286156 2.715853 2.493807 3.066063 25 H 2.554971 3.754477 3.457475 3.725591 3.772257 21 22 23 24 25 21 H 0.000000 22 C 3.455019 0.000000 23 H 3.781552 1.090119 0.000000 24 H 3.715076 1.091059 1.771231 0.000000 25 H 4.291380 1.089451 1.767100 1.773979 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.717762 -1.243085 -0.552462 2 8 0 -2.248765 -0.324091 -0.162430 3 6 0 -2.264544 0.841948 -0.957797 4 6 0 -2.929654 -0.157338 1.057839 5 1 0 -1.696074 0.630438 -1.859102 6 1 0 -3.292010 1.115096 -1.216082 7 1 0 -1.792669 1.676435 -0.428826 8 1 0 -2.849854 -1.089196 1.612119 9 1 0 -3.985254 0.070989 0.882737 10 1 0 -2.485150 0.652022 1.646023 11 8 0 0.187340 -1.461076 -0.839414 12 8 0 0.740649 -0.161247 -0.993829 13 6 0 1.538831 0.165075 0.153015 14 6 0 2.656787 -0.853194 0.319850 15 1 0 3.314546 -0.555212 1.136792 16 1 0 2.247193 -1.836698 0.539572 17 1 0 3.241871 -0.916173 -0.597203 18 6 0 2.092166 1.534869 -0.208778 19 1 0 1.278984 2.242011 -0.373186 20 1 0 2.720137 1.905963 0.600565 21 1 0 2.689780 1.472800 -1.117258 22 6 0 0.664189 0.243485 1.397285 23 1 0 1.261850 0.542565 2.258512 24 1 0 -0.128810 0.978632 1.251948 25 1 0 0.212775 -0.724350 1.612747 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4103126 0.8173822 0.8042110 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.0935659598 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001346 -0.000171 0.000142 Ang= -0.16 deg. 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(RM062X) = -463.816320837 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000198676 -0.000058401 0.000149783 2 8 0.000109408 -0.000092835 -0.000118859 3 6 -0.000033918 0.000128486 -0.000041433 4 6 0.000006544 0.000002493 0.000066980 5 1 0.000004102 -0.000013667 0.000021838 6 1 0.000012294 -0.000026676 0.000005655 7 1 0.000011167 -0.000020055 -0.000005416 8 1 -0.000013396 0.000004719 -0.000012829 9 1 0.000016613 0.000011354 -0.000005579 10 1 0.000001014 -0.000017255 -0.000016218 11 8 0.000062880 0.000026085 -0.000075516 12 8 0.000010376 0.000049300 0.000005679 13 6 0.000003693 -0.000023443 0.000032854 14 6 0.000013669 0.000009578 0.000015377 15 1 -0.000002617 -0.000010973 -0.000002284 16 1 -0.000006053 0.000021203 -0.000003554 17 1 0.000007178 0.000002362 0.000007742 18 6 -0.000022658 -0.000007672 0.000011265 19 1 0.000012435 0.000000494 0.000011726 20 1 0.000005420 0.000000870 -0.000008670 21 1 -0.000010086 -0.000009460 -0.000001364 22 6 0.000010621 -0.000004577 -0.000022823 23 1 -0.000004386 0.000017477 -0.000003143 24 1 -0.000001267 0.000005078 -0.000016430 25 1 0.000005639 0.000005516 0.000005221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198676 RMS 0.000044109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165118 RMS 0.000026813 Search for a local minimum. Step number 12 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -1.85D-06 DEPred=-1.07D-06 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 3.5676D-01 4.6647D-02 Trust test= 1.73D+00 RLast= 1.55D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 1 1 1 1 -1 0 -1 0 0 Eigenvalues --- 0.00168 0.00311 0.00424 0.00437 0.00681 Eigenvalues --- 0.01242 0.01490 0.01695 0.02880 0.04171 Eigenvalues --- 0.04514 0.05644 0.05694 0.05704 0.05724 Eigenvalues --- 0.05746 0.05753 0.05918 0.06509 0.07764 Eigenvalues --- 0.07774 0.08074 0.08082 0.09024 0.10605 Eigenvalues --- 0.15780 0.15996 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16017 Eigenvalues --- 0.16020 0.16035 0.16122 0.16232 0.16343 Eigenvalues --- 0.16387 0.17314 0.20265 0.20826 0.27170 Eigenvalues --- 0.29856 0.30068 0.31540 0.33625 0.33841 Eigenvalues --- 0.33887 0.33917 0.33991 0.34306 0.34323 Eigenvalues --- 0.34360 0.34393 0.34435 0.34463 0.34628 Eigenvalues --- 0.34689 0.34784 0.34902 0.38076 0.42342 Eigenvalues --- 0.43091 0.44145 0.50314 0.54868 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.91828268D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.06908 -0.98322 -0.21093 0.29698 -0.17192 Iteration 1 RMS(Cart)= 0.00399986 RMS(Int)= 0.00000697 Iteration 2 RMS(Cart)= 0.00000959 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45393 -0.00014 -0.00400 -0.00161 -0.00561 3.44832 R2 1.84098 0.00009 0.00046 0.00004 0.00050 1.84147 R3 2.66746 0.00007 0.00052 0.00003 0.00055 2.66802 R4 2.65940 0.00003 0.00019 0.00001 0.00020 2.65960 R5 2.05298 -0.00002 -0.00014 0.00001 -0.00014 2.05284 R6 2.06751 -0.00002 -0.00024 0.00006 -0.00018 2.06732 R7 2.06909 -0.00001 -0.00022 0.00010 -0.00012 2.06898 R8 2.05447 -0.00001 -0.00009 0.00003 -0.00006 2.05441 R9 2.06757 -0.00001 -0.00013 0.00003 -0.00010 2.06747 R10 2.06889 -0.00002 -0.00017 0.00002 -0.00015 2.06874 R11 2.68551 0.00006 0.00055 -0.00018 0.00037 2.68588 R12 2.71150 0.00002 0.00007 0.00009 0.00016 2.71166 R13 2.87495 -0.00001 -0.00038 0.00030 -0.00008 2.87487 R14 2.87425 -0.00002 -0.00010 0.00004 -0.00006 2.87419 R15 2.87795 -0.00004 -0.00020 -0.00006 -0.00025 2.87769 R16 2.06044 -0.00001 -0.00016 0.00009 -0.00007 2.06036 R17 2.05566 -0.00002 -0.00006 -0.00004 -0.00009 2.05556 R18 2.05909 0.00000 -0.00008 0.00006 -0.00002 2.05907 R19 2.06001 -0.00001 -0.00007 0.00001 -0.00006 2.05995 R20 2.05893 0.00000 -0.00008 0.00004 -0.00004 2.05889 R21 2.05827 -0.00001 -0.00006 0.00002 -0.00004 2.05823 R22 2.06003 -0.00001 -0.00011 0.00005 -0.00006 2.05997 R23 2.06180 0.00000 -0.00014 0.00009 -0.00005 2.06175 R24 2.05876 -0.00001 -0.00017 0.00009 -0.00008 2.05868 A1 2.83576 -0.00017 -0.00088 -0.00019 -0.00107 2.83469 A2 1.88018 0.00002 -0.00101 -0.00019 -0.00120 1.87898 A3 2.27824 -0.00002 0.00007 -0.00010 -0.00004 2.27819 A4 1.96632 0.00000 -0.00005 -0.00016 -0.00021 1.96612 A5 1.87632 -0.00001 -0.00019 0.00000 -0.00019 1.87613 A6 1.92810 -0.00002 -0.00042 0.00006 -0.00036 1.92775 A7 1.93108 -0.00002 -0.00023 -0.00004 -0.00027 1.93081 A8 1.92214 0.00002 0.00062 -0.00011 0.00051 1.92264 A9 1.90041 0.00001 -0.00015 0.00003 -0.00011 1.90030 A10 1.90551 0.00002 0.00037 0.00005 0.00043 1.90594 A11 1.88074 0.00000 -0.00023 0.00017 -0.00006 1.88068 A12 1.93131 -0.00001 -0.00005 -0.00014 -0.00019 1.93112 A13 1.93586 0.00000 -0.00005 0.00006 0.00001 1.93587 A14 1.90846 0.00000 0.00004 -0.00001 0.00003 1.90849 A15 1.90704 0.00001 0.00015 -0.00001 0.00014 1.90718 A16 1.90014 0.00001 0.00013 -0.00006 0.00007 1.90021 A17 1.76101 -0.00002 0.00035 -0.00023 0.00011 1.76113 A18 1.91533 0.00001 -0.00038 0.00046 0.00007 1.91540 A19 1.92219 0.00001 -0.00020 0.00026 0.00006 1.92225 A20 1.78961 0.00001 -0.00003 -0.00001 -0.00004 1.78956 A21 1.92330 -0.00001 0.00001 -0.00011 -0.00009 1.92321 A22 1.94071 -0.00001 0.00006 -0.00014 -0.00008 1.94063 A23 1.94646 0.00002 0.00016 0.00010 0.00026 1.94672 A24 1.93575 -0.00001 -0.00002 -0.00012 -0.00014 1.93561 A25 1.92042 0.00002 -0.00012 0.00029 0.00018 1.92060 A26 1.92901 -0.00002 -0.00022 -0.00014 -0.00035 1.92865 A27 1.91875 0.00000 -0.00014 0.00021 0.00007 1.91882 A28 1.89959 0.00000 0.00037 -0.00025 0.00013 1.89971 A29 1.89912 -0.00001 0.00012 -0.00011 0.00001 1.89913 A30 1.89644 0.00001 -0.00001 -0.00002 -0.00003 1.89642 A31 1.92698 0.00002 0.00018 0.00016 0.00035 1.92732 A32 1.91742 0.00000 -0.00015 0.00015 0.00000 1.91742 A33 1.92483 -0.00002 -0.00012 -0.00019 -0.00031 1.92453 A34 1.89762 -0.00001 0.00006 -0.00008 -0.00002 1.89760 A35 1.89702 0.00000 0.00002 0.00002 0.00004 1.89706 A36 1.89944 0.00000 0.00000 -0.00006 -0.00006 1.89938 A37 1.92274 0.00000 0.00013 -0.00011 0.00001 1.92276 A38 1.92120 -0.00002 -0.00024 -0.00010 -0.00035 1.92085 A39 1.93244 0.00001 0.00001 0.00017 0.00019 1.93262 A40 1.89532 0.00001 -0.00006 -0.00004 -0.00009 1.89523 A41 1.89089 0.00000 0.00015 0.00002 0.00018 1.89106 A42 1.90050 0.00001 0.00001 0.00006 0.00007 1.90057 D1 0.42667 -0.00002 -0.00306 -0.00226 -0.00532 0.42134 D2 -2.08072 0.00000 -0.00117 -0.00139 -0.00256 -2.08328 D3 0.18028 -0.00001 0.00274 0.00241 0.00516 0.18544 D4 0.48221 0.00000 0.00054 0.00079 0.00133 0.48354 D5 2.58002 0.00001 0.00092 0.00069 0.00161 2.58163 D6 -1.59095 0.00002 0.00096 0.00078 0.00173 -1.58922 D7 3.11398 -0.00002 -0.00086 0.00012 -0.00074 3.11324 D8 -1.07140 -0.00001 -0.00048 0.00002 -0.00046 -1.07186 D9 1.04082 0.00000 -0.00044 0.00010 -0.00034 1.04048 D10 -0.63697 -0.00002 -0.00311 -0.00166 -0.00478 -0.64174 D11 -2.72271 -0.00002 -0.00300 -0.00167 -0.00467 -2.72738 D12 1.44971 -0.00002 -0.00310 -0.00154 -0.00464 1.44507 D13 -3.12044 -0.00001 -0.00089 -0.00075 -0.00164 -3.12208 D14 1.07700 -0.00001 -0.00078 -0.00076 -0.00153 1.07546 D15 -1.03377 -0.00001 -0.00087 -0.00063 -0.00150 -1.03527 D16 1.75209 -0.00003 0.00109 0.00028 0.00137 1.75346 D17 1.03092 0.00001 0.00087 0.00003 0.00090 1.03182 D18 3.09781 0.00000 0.00082 -0.00001 0.00081 3.09862 D19 -1.12372 -0.00001 0.00079 -0.00020 0.00058 -1.12314 D20 3.05370 0.00001 0.00211 0.00105 0.00316 3.05686 D21 -1.13107 0.00001 0.00237 0.00084 0.00321 -1.12786 D22 0.96236 0.00000 0.00213 0.00087 0.00300 0.96536 D23 1.08213 0.00000 0.00224 0.00099 0.00322 1.08536 D24 -3.10264 0.00000 0.00249 0.00078 0.00327 -3.09937 D25 -1.00920 0.00000 0.00225 0.00081 0.00306 -1.00615 D26 -1.08840 0.00001 0.00210 0.00117 0.00327 -1.08513 D27 1.01002 0.00001 0.00235 0.00096 0.00331 1.01333 D28 3.10345 0.00000 0.00212 0.00099 0.00310 3.10655 D29 1.03932 0.00000 0.00386 0.00015 0.00401 1.04333 D30 3.13208 0.00000 0.00395 0.00025 0.00420 3.13628 D31 -1.05744 0.00000 0.00379 0.00014 0.00393 -1.05351 D32 3.09310 0.00000 0.00363 0.00038 0.00402 3.09712 D33 -1.09733 0.00001 0.00373 0.00049 0.00421 -1.09311 D34 0.99634 0.00000 0.00356 0.00038 0.00394 1.00028 D35 -1.01351 0.00001 0.00387 0.00033 0.00420 -1.00931 D36 1.07925 0.00002 0.00396 0.00043 0.00440 1.08365 D37 -3.11027 0.00001 0.00380 0.00032 0.00412 -3.10615 D38 -3.08992 0.00002 0.00178 0.00148 0.00327 -3.08665 D39 -1.00028 0.00001 0.00164 0.00130 0.00294 -0.99733 D40 1.10199 0.00001 0.00151 0.00142 0.00292 1.10491 D41 1.05282 0.00001 0.00192 0.00116 0.00307 1.05589 D42 -3.14073 0.00000 0.00178 0.00097 0.00275 -3.13798 D43 -1.03846 0.00000 0.00164 0.00109 0.00273 -1.03573 D44 -1.12050 0.00001 0.00174 0.00135 0.00308 -1.11741 D45 0.96914 0.00000 0.00160 0.00116 0.00276 0.97190 D46 3.07141 0.00000 0.00146 0.00128 0.00274 3.07415 Item Value Threshold Converged? Maximum Force 0.000165 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.014416 0.000006 NO RMS Displacement 0.003999 0.000004 NO Predicted change in Energy=-1.025832D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.736183 -0.977679 -0.925651 2 8 0 -2.246648 -0.246354 -0.209091 3 6 0 -2.267095 1.121614 -0.557765 4 6 0 -2.897122 -0.504209 1.012045 5 1 0 -1.721586 1.228924 -1.491035 6 1 0 -3.297002 1.469347 -0.680926 7 1 0 -1.773508 1.723349 0.212296 8 1 0 -2.817047 -1.569846 1.211768 9 1 0 -3.953264 -0.224837 0.953029 10 1 0 -2.428600 0.052880 1.829706 11 8 0 0.160031 -1.084532 -1.293028 12 8 0 0.721690 0.189277 -1.006574 13 6 0 1.551457 0.101768 0.160859 14 6 0 2.664319 -0.911218 -0.062305 15 1 0 3.343332 -0.914350 0.790737 16 1 0 2.251298 -1.909845 -0.186300 17 1 0 3.227462 -0.653152 -0.958703 18 6 0 2.107495 1.512660 0.277134 19 1 0 1.297144 2.232730 0.391621 20 1 0 2.762299 1.582071 1.145155 21 1 0 2.678001 1.768047 -0.614821 22 6 0 0.709133 -0.252351 1.379070 23 1 0 1.330209 -0.264108 2.274848 24 1 0 -0.082322 0.486343 1.514279 25 1 0 0.256904 -1.236562 1.262336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.824774 0.000000 3 C 2.624131 1.411853 0.000000 4 C 2.940833 1.407401 2.346175 0.000000 5 H 2.481889 2.023738 1.086318 3.263593 0.000000 6 H 3.550439 2.066277 1.093981 2.630775 1.787740 7 H 3.109103 2.069096 1.094855 2.619947 1.774397 8 H 3.041252 2.023814 3.267668 1.087145 4.042065 9 H 3.800766 2.064830 2.634121 1.094060 3.614866 10 H 3.393866 2.068657 2.620744 1.094729 3.593086 11 O 0.974466 2.769399 3.361344 3.872509 2.988607 12 O 1.869152 3.104317 3.162834 4.201374 2.699104 13 C 2.753000 3.831926 4.017194 4.569637 3.835629 14 C 3.509017 4.957942 5.356933 5.678865 5.085041 15 H 4.426335 5.717845 6.118864 6.257832 5.954284 16 H 3.215683 4.795753 5.453770 5.469742 5.228577 17 H 3.977045 5.540152 5.787979 6.435569 5.321528 18 C 3.966734 4.721134 4.470683 5.445552 4.227149 19 H 4.021984 4.366369 3.852235 5.046546 3.696587 20 H 4.804158 5.501515 5.329799 6.033185 5.213390 21 H 4.392298 5.336160 4.987495 6.236332 4.518271 22 C 2.815454 3.355433 3.807498 3.633623 4.042285 23 H 3.875868 4.354787 4.783776 4.418444 5.071929 24 H 2.919615 2.862019 3.077364 3.025976 3.502931 25 H 2.416719 3.068124 3.904400 3.247594 4.192147 6 7 8 9 10 6 H 0.000000 7 H 1.784207 0.000000 8 H 3.612387 3.596255 0.000000 9 H 2.443511 3.015866 1.779602 0.000000 10 H 3.010610 2.415705 1.779320 1.780530 0.000000 11 O 4.341433 3.726764 3.920781 4.764771 4.212623 12 O 4.230190 3.172543 4.531910 5.085934 4.241158 13 C 5.107487 3.699671 4.794010 5.571010 4.316051 14 C 6.448808 5.168235 5.665900 6.730113 5.517882 15 H 7.207068 5.785681 6.209445 7.330899 5.943921 16 H 6.515154 5.436731 5.268616 6.529465 5.460588 17 H 6.866643 5.659390 6.487477 7.443184 6.345451 18 C 5.488929 3.887258 5.884428 6.341019 5.011746 19 H 4.779047 3.117777 5.662048 5.824225 4.549836 20 H 6.329487 4.632896 6.408441 6.957055 5.454583 21 H 5.982830 4.527919 6.683824 7.099536 5.915648 22 C 4.822545 3.380571 3.767987 4.681902 3.184589 23 H 5.757824 4.223407 4.476027 5.446451 3.798326 24 H 4.014896 2.466872 3.434843 3.975546 2.406742 25 H 4.871187 3.739817 3.092380 4.341057 3.032574 11 12 13 14 15 11 O 0.000000 12 O 1.421304 0.000000 13 C 2.336057 1.434947 0.000000 14 C 2.795742 2.424158 1.521317 0.000000 15 H 3.808470 3.364718 2.154079 1.090298 0.000000 16 H 2.505871 2.723760 2.157982 1.087758 1.771482 17 H 3.115605 2.644026 2.152281 1.089613 1.772622 18 C 3.606027 2.306448 1.520958 2.510070 2.771544 19 H 3.890411 2.542007 2.158454 3.458269 3.774956 20 H 4.452786 3.276263 2.150877 2.772012 2.587534 21 H 3.864886 2.544236 2.155752 2.735676 3.100567 22 C 2.852043 2.426209 1.522809 2.516828 2.779098 23 H 3.843456 3.368024 2.156795 2.767831 2.584196 24 H 3.226044 2.662589 2.156125 3.461622 3.771016 25 H 2.561716 2.719742 2.163388 2.766978 3.138831 16 17 18 19 20 16 H 0.000000 17 H 1.768836 0.000000 18 C 3.456731 2.733561 0.000000 19 H 4.290143 3.725294 1.090081 0.000000 20 H 3.771919 3.104644 1.089517 1.771397 0.000000 21 H 3.727277 2.506464 1.089167 1.770769 1.771781 22 C 2.752443 3.459451 2.506978 2.737963 2.763207 23 H 3.100662 3.769188 2.784230 3.127593 2.595278 24 H 3.752262 4.285878 2.716459 2.492620 3.070626 25 H 2.555282 3.754676 3.457387 3.725081 3.772987 21 22 23 24 25 21 H 0.000000 22 C 3.454570 0.000000 23 H 3.781056 1.090088 0.000000 24 H 3.714192 1.091032 1.771125 0.000000 25 H 4.291050 1.089408 1.767153 1.773964 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720348 -1.245490 -0.544427 2 8 0 -2.248812 -0.325487 -0.160769 3 6 0 -2.261984 0.836454 -0.962671 4 6 0 -2.929051 -0.150107 1.058778 5 1 0 -1.693652 0.618692 -1.862485 6 1 0 -3.288873 1.110090 -1.222320 7 1 0 -1.788205 1.672538 -0.438072 8 1 0 -2.852883 -1.079569 1.617512 9 1 0 -3.983686 0.081404 0.882386 10 1 0 -2.481464 0.660369 1.642923 11 8 0 0.184789 -1.464564 -0.831335 12 8 0 0.737919 -0.165171 -0.991746 13 6 0 1.538626 0.165446 0.152209 14 6 0 2.657678 -0.851435 0.319783 15 1 0 3.315373 -0.552127 1.136239 16 1 0 2.248846 -1.834985 0.540470 17 1 0 3.242575 -0.914848 -0.597348 18 6 0 2.090212 1.534349 -0.215447 19 1 0 1.276560 2.241697 -0.376400 20 1 0 2.723263 1.906660 0.589336 21 1 0 2.682364 1.470034 -1.127316 22 6 0 0.666763 0.247699 1.398017 23 1 0 1.265491 0.553184 2.256210 24 1 0 -0.128530 0.979878 1.250465 25 1 0 0.218542 -0.720187 1.619614 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4110707 0.8178431 0.8046701 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1657362484 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002183 -0.000211 0.000086 Ang= 0.25 deg. 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(RM062X) = -463.816322120 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000937 -0.000045781 0.000095870 2 8 0.000027572 0.000056459 -0.000064206 3 6 -0.000003467 -0.000067012 0.000030741 4 6 0.000019756 -0.000012240 -0.000028458 5 1 -0.000006634 0.000005950 -0.000021555 6 1 -0.000016952 0.000011771 -0.000008508 7 1 0.000007648 0.000011891 0.000009727 8 1 -0.000006151 -0.000010323 -0.000000549 9 1 -0.000013860 0.000009601 0.000003686 10 1 0.000009956 0.000002630 0.000014011 11 8 0.000016184 0.000096214 -0.000008438 12 8 0.000008318 -0.000068460 0.000003691 13 6 -0.000024144 0.000022765 -0.000024295 14 6 -0.000015299 0.000015330 -0.000023056 15 1 0.000006551 -0.000007141 0.000016767 16 1 -0.000006277 -0.000019337 0.000004880 17 1 0.000011262 0.000003110 -0.000000249 18 6 0.000000342 -0.000000932 -0.000005632 19 1 -0.000007379 0.000008153 -0.000000301 20 1 0.000005443 0.000001704 0.000010213 21 1 0.000008125 0.000004048 -0.000007925 22 6 -0.000004633 -0.000013261 -0.000007094 23 1 0.000007025 0.000000157 0.000013978 24 1 -0.000010926 0.000011870 -0.000006103 25 1 -0.000013397 -0.000017168 0.000002803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096214 RMS 0.000025284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077883 RMS 0.000016760 Search for a local minimum. Step number 13 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 DE= -1.28D-06 DEPred=-1.03D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 3.5676D-01 6.7339D-02 Trust test= 1.25D+00 RLast= 2.24D-02 DXMaxT set to 2.12D-01 ITU= 1 1 1 1 1 1 1 1 -1 0 -1 0 0 Eigenvalues --- 0.00148 0.00283 0.00425 0.00440 0.00687 Eigenvalues --- 0.01263 0.01484 0.01707 0.02803 0.03976 Eigenvalues --- 0.04520 0.05639 0.05693 0.05710 0.05730 Eigenvalues --- 0.05747 0.05753 0.05942 0.06534 0.07765 Eigenvalues --- 0.07781 0.08079 0.08095 0.08942 0.10632 Eigenvalues --- 0.15843 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16021 Eigenvalues --- 0.16034 0.16074 0.16132 0.16307 0.16366 Eigenvalues --- 0.16419 0.17333 0.20119 0.20523 0.26854 Eigenvalues --- 0.29877 0.30031 0.31737 0.33745 0.33841 Eigenvalues --- 0.33891 0.33998 0.34105 0.34308 0.34329 Eigenvalues --- 0.34369 0.34395 0.34445 0.34463 0.34649 Eigenvalues --- 0.34676 0.34809 0.35571 0.37912 0.43054 Eigenvalues --- 0.43823 0.44484 0.50082 0.54305 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.90880472D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07009 -0.03135 -0.06717 0.02222 0.00620 Iteration 1 RMS(Cart)= 0.00072041 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44832 -0.00003 -0.00061 -0.00066 -0.00126 3.44706 R2 1.84147 0.00000 0.00006 0.00004 0.00009 1.84157 R3 2.66802 -0.00004 0.00004 -0.00004 0.00000 2.66802 R4 2.65960 -0.00001 0.00002 -0.00001 0.00001 2.65962 R5 2.05284 0.00001 -0.00001 0.00002 0.00001 2.05285 R6 2.06732 0.00002 -0.00002 0.00004 0.00002 2.06735 R7 2.06898 0.00002 -0.00001 0.00003 0.00002 2.06900 R8 2.05441 0.00001 -0.00001 0.00002 0.00001 2.05442 R9 2.06747 0.00002 -0.00001 0.00003 0.00002 2.06749 R10 2.06874 0.00002 -0.00001 0.00003 0.00001 2.06875 R11 2.68588 -0.00008 0.00004 -0.00013 -0.00009 2.68579 R12 2.71166 -0.00006 0.00001 -0.00010 -0.00009 2.71157 R13 2.87487 0.00000 -0.00001 -0.00002 -0.00003 2.87484 R14 2.87419 0.00001 0.00000 0.00001 0.00001 2.87421 R15 2.87769 0.00002 -0.00002 0.00002 0.00000 2.87769 R16 2.06036 0.00002 -0.00001 0.00003 0.00002 2.06039 R17 2.05556 0.00002 -0.00001 0.00004 0.00003 2.05560 R18 2.05907 0.00001 0.00000 0.00001 0.00001 2.05908 R19 2.05995 0.00001 0.00000 0.00002 0.00001 2.05997 R20 2.05889 0.00001 0.00000 0.00002 0.00002 2.05891 R21 2.05823 0.00001 0.00000 0.00002 0.00002 2.05825 R22 2.05997 0.00002 -0.00001 0.00003 0.00003 2.05999 R23 2.06175 0.00001 -0.00001 0.00001 0.00000 2.06176 R24 2.05868 0.00002 -0.00001 0.00005 0.00004 2.05872 A1 2.83469 -0.00002 -0.00030 0.00012 -0.00018 2.83451 A2 1.87898 0.00005 0.00040 -0.00015 0.00025 1.87923 A3 2.27819 -0.00004 -0.00028 -0.00008 -0.00035 2.27784 A4 1.96612 0.00000 0.00000 -0.00004 -0.00004 1.96608 A5 1.87613 0.00001 -0.00002 0.00005 0.00003 1.87615 A6 1.92775 0.00001 -0.00004 -0.00001 -0.00005 1.92769 A7 1.93081 0.00000 -0.00003 0.00003 0.00001 1.93082 A8 1.92264 -0.00001 0.00006 -0.00008 -0.00002 1.92262 A9 1.90030 0.00000 0.00000 0.00001 0.00001 1.90031 A10 1.90594 0.00000 0.00003 0.00000 0.00003 1.90597 A11 1.88068 0.00000 -0.00001 0.00000 -0.00001 1.88067 A12 1.93112 0.00001 -0.00001 0.00001 0.00001 1.93113 A13 1.93587 0.00000 -0.00001 0.00002 0.00001 1.93588 A14 1.90849 0.00000 0.00000 -0.00001 -0.00001 1.90849 A15 1.90718 0.00000 0.00001 0.00000 0.00000 1.90718 A16 1.90021 0.00000 0.00001 -0.00002 -0.00001 1.90020 A17 1.76113 0.00001 0.00001 0.00037 0.00039 1.76151 A18 1.91540 -0.00007 0.00000 -0.00021 -0.00021 1.91519 A19 1.92225 0.00000 -0.00002 -0.00009 -0.00010 1.92215 A20 1.78956 0.00001 0.00000 0.00008 0.00008 1.78964 A21 1.92321 -0.00001 0.00001 -0.00009 -0.00008 1.92313 A22 1.94063 0.00000 0.00000 0.00004 0.00004 1.94067 A23 1.94672 0.00000 0.00002 -0.00003 -0.00001 1.94671 A24 1.93561 0.00001 -0.00001 0.00009 0.00008 1.93569 A25 1.92060 0.00000 0.00001 0.00000 0.00001 1.92061 A26 1.92865 0.00000 -0.00003 -0.00003 -0.00007 1.92858 A27 1.91882 0.00001 0.00000 0.00006 0.00006 1.91888 A28 1.89971 -0.00001 0.00002 -0.00006 -0.00004 1.89967 A29 1.89913 0.00000 0.00000 0.00000 0.00000 1.89913 A30 1.89642 0.00000 0.00000 0.00004 0.00004 1.89646 A31 1.92732 0.00000 0.00003 0.00002 0.00006 1.92738 A32 1.91742 0.00000 -0.00001 0.00000 0.00000 1.91741 A33 1.92453 0.00000 -0.00002 -0.00001 -0.00003 1.92449 A34 1.89760 0.00000 0.00000 -0.00001 0.00000 1.89760 A35 1.89706 0.00000 0.00000 0.00000 0.00000 1.89706 A36 1.89938 0.00000 -0.00001 -0.00001 -0.00001 1.89936 A37 1.92276 0.00000 -0.00001 0.00003 0.00002 1.92278 A38 1.92085 -0.00001 -0.00003 -0.00012 -0.00015 1.92070 A39 1.93262 0.00001 0.00002 0.00009 0.00011 1.93273 A40 1.89523 0.00000 -0.00001 0.00000 -0.00001 1.89522 A41 1.89106 0.00000 0.00002 0.00001 0.00003 1.89110 A42 1.90057 0.00000 0.00001 -0.00001 0.00000 1.90056 D1 0.42134 -0.00001 0.00023 -0.00233 -0.00210 0.41924 D2 -2.08328 -0.00001 -0.00006 -0.00183 -0.00189 -2.08517 D3 0.18544 0.00000 -0.00059 0.00256 0.00197 0.18741 D4 0.48354 0.00002 -0.00026 0.00076 0.00050 0.48404 D5 2.58163 0.00001 -0.00022 0.00068 0.00046 2.58209 D6 -1.58922 0.00001 -0.00023 0.00069 0.00047 -1.58875 D7 3.11324 0.00000 -0.00016 0.00035 0.00018 3.11342 D8 -1.07186 -0.00001 -0.00013 0.00027 0.00014 -1.07171 D9 1.04048 -0.00001 -0.00014 0.00029 0.00015 1.04062 D10 -0.64174 0.00000 0.00028 -0.00123 -0.00094 -0.64268 D11 -2.72738 0.00000 0.00029 -0.00123 -0.00094 -2.72832 D12 1.44507 0.00000 0.00028 -0.00122 -0.00093 1.44413 D13 -3.12208 -0.00001 -0.00012 -0.00068 -0.00079 -3.12288 D14 1.07546 -0.00001 -0.00011 -0.00068 -0.00079 1.07467 D15 -1.03527 -0.00001 -0.00012 -0.00067 -0.00079 -1.03606 D16 1.75346 -0.00006 0.00033 -0.00106 -0.00073 1.75272 D17 1.03182 -0.00001 0.00008 -0.00009 -0.00001 1.03181 D18 3.09862 -0.00001 0.00007 -0.00004 0.00003 3.09865 D19 -1.12314 0.00000 0.00006 0.00007 0.00013 -1.12301 D20 3.05686 0.00001 0.00037 0.00072 0.00109 3.05796 D21 -1.12786 0.00001 0.00038 0.00063 0.00100 -1.12686 D22 0.96536 0.00001 0.00036 0.00069 0.00105 0.96641 D23 1.08536 0.00001 0.00039 0.00065 0.00104 1.08640 D24 -3.09937 0.00000 0.00039 0.00056 0.00095 -3.09842 D25 -1.00615 0.00000 0.00037 0.00062 0.00099 -1.00515 D26 -1.08513 0.00000 0.00039 0.00052 0.00091 -1.08422 D27 1.01333 -0.00001 0.00039 0.00043 0.00082 1.01415 D28 3.10655 -0.00001 0.00038 0.00049 0.00087 3.10742 D29 1.04333 0.00000 0.00047 0.00006 0.00053 1.04385 D30 3.13628 0.00000 0.00049 0.00007 0.00055 3.13683 D31 -1.05351 0.00000 0.00046 0.00005 0.00051 -1.05300 D32 3.09712 0.00000 0.00045 0.00002 0.00046 3.09758 D33 -1.09311 0.00000 0.00046 0.00003 0.00049 -1.09262 D34 1.00028 0.00000 0.00044 0.00001 0.00045 1.00073 D35 -1.00931 0.00000 0.00046 0.00008 0.00054 -1.00877 D36 1.08365 0.00000 0.00048 0.00009 0.00057 1.08421 D37 -3.10615 0.00000 0.00045 0.00007 0.00053 -3.10562 D38 -3.08665 0.00000 0.00033 -0.00008 0.00025 -3.08640 D39 -0.99733 0.00000 0.00030 -0.00014 0.00016 -0.99718 D40 1.10491 -0.00001 0.00030 -0.00017 0.00012 1.10504 D41 1.05589 0.00001 0.00033 0.00012 0.00044 1.05634 D42 -3.13798 0.00001 0.00029 0.00006 0.00036 -3.13762 D43 -1.03573 0.00000 0.00030 0.00002 0.00032 -1.03541 D44 -1.11741 0.00000 0.00032 0.00002 0.00034 -1.11707 D45 0.97190 0.00000 0.00029 -0.00004 0.00025 0.97215 D46 3.07415 0.00000 0.00029 -0.00008 0.00022 3.07436 Item Value Threshold Converged? Maximum Force 0.000078 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.002207 0.000006 NO RMS Displacement 0.000720 0.000004 NO Predicted change in Energy=-1.290895D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.736159 -0.977599 -0.925118 2 8 0 -2.246259 -0.246599 -0.209159 3 6 0 -2.267023 1.121392 -0.557734 4 6 0 -2.896497 -0.504614 1.012077 5 1 0 -1.721853 1.228874 -1.491185 6 1 0 -3.297051 1.468926 -0.680549 7 1 0 -1.773290 1.723162 0.212220 8 1 0 -2.816907 -1.570380 1.211337 9 1 0 -3.952524 -0.224678 0.953503 10 1 0 -2.427447 0.051905 1.829833 11 8 0 0.159989 -1.084147 -1.292878 12 8 0 0.721821 0.189610 -1.006768 13 6 0 1.551329 0.102033 0.160786 14 6 0 2.663846 -0.911352 -0.062164 15 1 0 3.342164 -0.915438 0.791442 16 1 0 2.250349 -1.909684 -0.187104 17 1 0 3.227876 -0.653022 -0.957934 18 6 0 2.107801 1.512761 0.277063 19 1 0 1.297722 2.233097 0.391871 20 1 0 2.762903 1.581877 1.144894 21 1 0 2.678132 1.768053 -0.615045 22 6 0 0.708611 -0.251824 1.378800 23 1 0 1.329390 -0.263413 2.274803 24 1 0 -0.082770 0.487040 1.513526 25 1 0 0.256246 -1.236007 1.262169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.824105 0.000000 3 C 2.623791 1.411856 0.000000 4 C 2.939982 1.407408 2.346155 0.000000 5 H 2.482045 2.023763 1.086321 3.263601 0.000000 6 H 3.550135 2.066252 1.093992 2.630644 1.787737 7 H 3.108583 2.069111 1.094865 2.619991 1.774417 8 H 3.040615 2.023819 3.267663 1.087151 4.042103 9 H 3.800146 2.064849 2.633753 1.094070 3.614583 10 H 3.392652 2.068676 2.621071 1.094736 3.593366 11 O 0.974516 2.768747 3.360837 3.871793 2.988431 12 O 1.869425 3.104184 3.162758 4.201179 2.699310 13 C 2.752707 3.831459 4.016862 4.569012 3.835688 14 C 3.508435 4.957079 5.356408 5.677750 5.084980 15 H 4.425286 5.716556 6.118164 6.256064 5.954219 16 H 3.214448 4.794353 5.452655 5.468297 5.227768 17 H 3.977437 5.540036 5.788145 6.435131 5.322190 18 C 3.966767 4.721186 4.470922 5.445461 4.227711 19 H 4.022400 4.366913 3.852927 5.046898 3.697593 20 H 4.804092 5.501680 5.330211 6.033232 5.214073 21 H 4.392281 5.336028 4.987586 6.236107 4.518650 22 C 2.814631 3.354534 3.806611 3.632518 4.041836 23 H 3.875055 4.353805 4.782796 4.417100 5.071457 24 H 2.918745 2.861216 3.076278 3.025209 3.502171 25 H 2.415754 3.066963 3.903366 3.246116 4.191596 6 7 8 9 10 6 H 0.000000 7 H 1.784242 0.000000 8 H 3.612084 3.596497 0.000000 9 H 2.442962 3.015401 1.779611 0.000000 10 H 3.011009 2.416131 1.779333 1.780537 0.000000 11 O 4.340996 3.726107 3.920386 4.764208 4.211504 12 O 4.230177 3.172269 4.532125 5.085646 4.240655 13 C 5.107154 3.699161 4.793966 5.570236 4.314961 14 C 6.448287 5.167603 5.665226 6.729001 5.516229 15 H 7.206324 5.784943 6.208013 7.329112 5.941584 16 H 6.513995 5.435687 5.267623 6.528082 5.458721 17 H 6.866897 5.659255 6.487426 7.442796 6.344387 18 C 5.489204 3.887331 5.884844 6.340647 5.011354 19 H 4.779746 3.118240 5.662873 5.824188 4.549968 20 H 6.329932 4.633237 6.409011 6.956812 5.454327 21 H 5.983024 4.527862 6.684031 7.099078 5.915195 22 C 4.821537 3.379543 3.767747 4.680576 3.182851 23 H 5.756653 4.222245 4.475590 5.444809 3.796215 24 H 4.013685 2.465614 3.435085 3.974313 2.405599 25 H 4.869983 3.738728 3.091708 4.339562 3.030374 11 12 13 14 15 11 O 0.000000 12 O 1.421257 0.000000 13 C 2.335806 1.434899 0.000000 14 C 2.795321 2.424016 1.521299 0.000000 15 H 3.807767 3.364652 2.154080 1.090309 0.000000 16 H 2.504766 2.723102 2.157930 1.087776 1.771479 17 H 3.116086 2.644376 2.152314 1.089619 1.772636 18 C 3.605915 2.306489 1.520966 2.510097 2.772073 19 H 3.890620 2.542379 2.158507 3.458324 3.775271 20 H 4.452593 3.276289 2.150888 2.771822 2.587867 21 H 3.864654 2.544028 2.155742 2.735890 3.101655 22 C 2.851598 2.426102 1.522808 2.516803 2.778664 23 H 3.843105 3.367949 2.156821 2.768034 2.583942 24 H 3.225440 2.662276 2.156018 3.461531 3.770745 25 H 2.561365 2.719783 2.163477 2.766911 3.138031 16 17 18 19 20 16 H 0.000000 17 H 1.768881 0.000000 18 C 3.456719 2.733204 0.000000 19 H 4.290145 3.725205 1.090089 0.000000 20 H 3.771993 3.103685 1.089526 1.771408 0.000000 21 H 3.727182 2.506271 1.089177 1.770785 1.771788 22 C 2.752728 3.459477 2.507054 2.737866 2.763564 23 H 3.101509 3.769169 2.784185 3.127139 2.595525 24 H 3.752315 4.285818 2.716532 2.492505 3.071223 25 H 2.555519 3.754905 3.457516 3.725154 3.773269 21 22 23 24 25 21 H 0.000000 22 C 3.454610 0.000000 23 H 3.781162 1.090102 0.000000 24 H 3.714080 1.091034 1.771134 0.000000 25 H 4.291135 1.089428 1.767203 1.773980 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720496 -1.244271 -0.546038 2 8 0 -2.248488 -0.325225 -0.161391 3 6 0 -2.261780 0.838107 -0.961277 4 6 0 -2.928552 -0.151907 1.058557 5 1 0 -1.693750 0.621870 -1.861653 6 1 0 -3.288746 1.112238 -1.220145 7 1 0 -1.787781 1.673252 -0.435360 8 1 0 -2.853013 -1.082594 1.615344 9 1 0 -3.983043 0.080715 0.882704 10 1 0 -2.480375 0.657039 1.644380 11 8 0 0.184576 -1.462826 -0.833718 12 8 0 0.738063 -0.163404 -0.992226 13 6 0 1.538474 0.165178 0.152463 14 6 0 2.657036 -0.852427 0.318746 15 1 0 3.314007 -0.555270 1.136585 16 1 0 2.247612 -1.836346 0.536764 17 1 0 3.242858 -0.913911 -0.597934 18 6 0 2.090691 1.534474 -0.212804 19 1 0 1.277402 2.242555 -0.372415 20 1 0 2.724039 1.905022 0.592572 21 1 0 2.682724 1.471461 -1.124854 22 6 0 0.666150 0.245636 1.398064 23 1 0 1.264556 0.549847 2.256952 24 1 0 -0.128955 0.978156 1.251172 25 1 0 0.217652 -0.722500 1.618101 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4112971 0.8180009 0.8048461 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1962529084 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000836 0.000027 0.000046 Ang= -0.10 deg. 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(RM062X) = -463.816322195 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000044678 -0.000004422 0.000079734 2 8 0.000000135 0.000060136 -0.000050614 3 6 -0.000005709 -0.000057029 0.000027815 4 6 0.000016401 -0.000014594 -0.000020866 5 1 -0.000004432 0.000002291 -0.000017254 6 1 -0.000008154 0.000011799 -0.000006411 7 1 0.000002222 0.000008747 0.000003275 8 1 -0.000004893 -0.000006541 0.000000229 9 1 -0.000006673 0.000005255 0.000000130 10 1 0.000005900 0.000002126 0.000008215 11 8 -0.000013630 0.000047884 -0.000051502 12 8 -0.000032338 -0.000071978 0.000005728 13 6 -0.000007186 0.000019070 -0.000018531 14 6 0.000005965 0.000000785 -0.000005339 15 1 0.000007329 -0.000003466 0.000009434 16 1 0.000002436 -0.000004848 0.000006488 17 1 0.000006683 -0.000000362 0.000000848 18 6 0.000001045 -0.000005205 0.000002698 19 1 -0.000005227 0.000003415 -0.000002010 20 1 0.000001500 0.000002941 0.000006629 21 1 0.000004542 0.000000842 -0.000001953 22 6 0.000000079 0.000002306 0.000012771 23 1 0.000000847 -0.000001854 0.000005965 24 1 -0.000011158 0.000007282 0.000002411 25 1 -0.000000361 -0.000004579 0.000002109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079734 RMS 0.000021133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061218 RMS 0.000012281 Search for a local minimum. Step number 14 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -7.50D-08 DEPred=-1.29D-07 R= 5.81D-01 Trust test= 5.81D-01 RLast= 5.61D-03 DXMaxT set to 2.12D-01 ITU= 0 1 1 1 1 1 1 1 1 -1 0 -1 0 0 Eigenvalues --- 0.00116 0.00294 0.00427 0.00436 0.00655 Eigenvalues --- 0.01263 0.01483 0.01573 0.02747 0.03852 Eigenvalues --- 0.04573 0.05622 0.05678 0.05694 0.05729 Eigenvalues --- 0.05746 0.05754 0.06076 0.06258 0.07662 Eigenvalues --- 0.07771 0.07788 0.08094 0.08106 0.10929 Eigenvalues --- 0.15886 0.15977 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16018 Eigenvalues --- 0.16035 0.16068 0.16166 0.16257 0.16361 Eigenvalues --- 0.16438 0.17603 0.20451 0.23280 0.28544 Eigenvalues --- 0.29884 0.30415 0.32204 0.33803 0.33842 Eigenvalues --- 0.33885 0.33993 0.34213 0.34322 0.34328 Eigenvalues --- 0.34369 0.34393 0.34445 0.34524 0.34666 Eigenvalues --- 0.34806 0.34891 0.35919 0.37845 0.42997 Eigenvalues --- 0.44104 0.45674 0.51976 0.53235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.74723812D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37243 -0.14551 -0.47119 0.21879 0.02548 Iteration 1 RMS(Cart)= 0.00069221 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44706 -0.00001 -0.00088 -0.00026 -0.00114 3.44591 R2 1.84157 -0.00002 0.00004 0.00002 0.00006 1.84163 R3 2.66802 -0.00003 -0.00001 -0.00004 -0.00005 2.66797 R4 2.65962 -0.00001 0.00000 0.00000 0.00000 2.65962 R5 2.05285 0.00001 0.00001 0.00002 0.00003 2.05288 R6 2.06735 0.00001 0.00003 0.00001 0.00004 2.06739 R7 2.06900 0.00001 0.00004 -0.00001 0.00003 2.06903 R8 2.05442 0.00001 0.00002 0.00000 0.00002 2.05444 R9 2.06749 0.00001 0.00002 0.00001 0.00003 2.06752 R10 2.06875 0.00001 0.00002 0.00001 0.00003 2.06878 R11 2.68579 -0.00006 -0.00010 -0.00008 -0.00017 2.68561 R12 2.71157 0.00001 -0.00001 0.00000 -0.00001 2.71155 R13 2.87484 0.00002 0.00006 -0.00003 0.00003 2.87487 R14 2.87421 0.00000 0.00001 -0.00001 0.00000 2.87421 R15 2.87769 0.00002 -0.00001 0.00007 0.00006 2.87775 R16 2.06039 0.00001 0.00004 0.00000 0.00004 2.06042 R17 2.05560 0.00000 0.00001 0.00001 0.00003 2.05562 R18 2.05908 0.00000 0.00002 0.00000 0.00002 2.05910 R19 2.05997 0.00001 0.00001 0.00001 0.00002 2.05999 R20 2.05891 0.00001 0.00002 0.00000 0.00002 2.05893 R21 2.05825 0.00000 0.00002 0.00001 0.00002 2.05827 R22 2.05999 0.00001 0.00003 0.00000 0.00003 2.06002 R23 2.06176 0.00001 0.00002 0.00001 0.00003 2.06179 R24 2.05872 0.00000 0.00004 -0.00001 0.00002 2.05875 A1 2.83451 0.00000 -0.00024 0.00011 -0.00013 2.83438 A2 1.87923 0.00003 0.00038 0.00005 0.00043 1.87966 A3 2.27784 -0.00004 -0.00033 -0.00026 -0.00059 2.27725 A4 1.96608 0.00000 -0.00004 0.00004 0.00000 1.96608 A5 1.87615 0.00000 0.00000 0.00003 0.00003 1.87618 A6 1.92769 0.00001 0.00000 0.00000 0.00000 1.92769 A7 1.93082 0.00001 0.00000 0.00004 0.00004 1.93086 A8 1.92262 -0.00001 -0.00004 -0.00005 -0.00008 1.92254 A9 1.90031 0.00000 0.00003 0.00001 0.00003 1.90034 A10 1.90597 -0.00001 0.00001 -0.00003 -0.00002 1.90595 A11 1.88067 0.00000 0.00003 -0.00001 0.00001 1.88068 A12 1.93113 0.00000 -0.00002 0.00002 0.00000 1.93113 A13 1.93588 0.00000 0.00001 0.00000 0.00001 1.93589 A14 1.90849 0.00000 0.00000 -0.00001 -0.00001 1.90847 A15 1.90718 0.00000 0.00000 0.00001 0.00000 1.90719 A16 1.90020 0.00000 -0.00001 0.00000 -0.00001 1.90019 A17 1.76151 -0.00004 0.00006 -0.00006 -0.00001 1.76150 A18 1.91519 0.00005 0.00002 0.00010 0.00012 1.91531 A19 1.92215 0.00001 0.00002 0.00001 0.00003 1.92218 A20 1.78964 0.00000 0.00002 0.00000 0.00002 1.78966 A21 1.92313 0.00000 -0.00004 0.00006 0.00002 1.92315 A22 1.94067 0.00000 -0.00001 -0.00002 -0.00003 1.94064 A23 1.94671 0.00000 0.00001 -0.00002 -0.00001 1.94671 A24 1.93569 0.00000 0.00000 -0.00002 -0.00002 1.93567 A25 1.92061 0.00000 0.00008 -0.00006 0.00001 1.92062 A26 1.92858 0.00000 -0.00005 0.00001 -0.00004 1.92854 A27 1.91888 0.00000 0.00006 0.00002 0.00008 1.91896 A28 1.89967 -0.00001 -0.00007 0.00001 -0.00007 1.89960 A29 1.89913 0.00000 -0.00002 0.00000 -0.00002 1.89911 A30 1.89646 0.00000 0.00002 0.00003 0.00004 1.89650 A31 1.92738 0.00000 0.00006 -0.00003 0.00002 1.92740 A32 1.91741 0.00000 0.00002 -0.00001 0.00001 1.91743 A33 1.92449 0.00000 -0.00006 0.00003 -0.00002 1.92447 A34 1.89760 0.00000 -0.00001 0.00001 0.00000 1.89760 A35 1.89706 0.00000 0.00001 -0.00001 0.00000 1.89706 A36 1.89936 0.00000 -0.00002 0.00001 -0.00001 1.89935 A37 1.92278 0.00000 -0.00002 0.00005 0.00003 1.92281 A38 1.92070 0.00000 -0.00008 0.00001 -0.00007 1.92063 A39 1.93273 0.00000 0.00007 -0.00001 0.00006 1.93279 A40 1.89522 0.00000 0.00000 -0.00001 -0.00001 1.89522 A41 1.89110 0.00000 0.00002 -0.00003 -0.00001 1.89109 A42 1.90056 0.00000 0.00001 -0.00001 0.00000 1.90056 D1 0.41924 0.00000 -0.00067 -0.00286 -0.00352 0.41572 D2 -2.08517 -0.00001 -0.00074 -0.00260 -0.00334 -2.08851 D3 0.18741 0.00001 0.00061 0.00234 0.00294 0.19036 D4 0.48404 0.00002 0.00013 0.00063 0.00076 0.48480 D5 2.58209 0.00001 0.00008 0.00059 0.00068 2.58277 D6 -1.58875 0.00001 0.00010 0.00058 0.00068 -1.58807 D7 3.11342 0.00000 0.00004 0.00030 0.00033 3.11376 D8 -1.07171 -0.00001 -0.00001 0.00026 0.00025 -1.07146 D9 1.04062 -0.00001 0.00000 0.00025 0.00026 1.04088 D10 -0.64268 0.00000 -0.00026 -0.00082 -0.00108 -0.64377 D11 -2.72832 0.00000 -0.00026 -0.00081 -0.00107 -2.72939 D12 1.44413 0.00000 -0.00024 -0.00083 -0.00107 1.44307 D13 -3.12288 -0.00001 -0.00044 -0.00055 -0.00099 -3.12387 D14 1.07467 -0.00001 -0.00044 -0.00054 -0.00099 1.07369 D15 -1.03606 -0.00001 -0.00043 -0.00055 -0.00098 -1.03704 D16 1.75272 -0.00002 -0.00043 -0.00026 -0.00070 1.75202 D17 1.03181 0.00000 0.00007 0.00017 0.00025 1.03205 D18 3.09865 0.00000 0.00008 0.00016 0.00023 3.09888 D19 -1.12301 0.00000 0.00007 0.00016 0.00023 -1.12278 D20 3.05796 0.00000 0.00069 0.00005 0.00074 3.05870 D21 -1.12686 0.00000 0.00062 0.00002 0.00064 -1.12622 D22 0.96641 0.00000 0.00064 0.00007 0.00071 0.96712 D23 1.08640 0.00000 0.00066 0.00006 0.00072 1.08712 D24 -3.09842 0.00000 0.00059 0.00003 0.00062 -3.09780 D25 -1.00515 0.00000 0.00061 0.00008 0.00069 -1.00446 D26 -1.08422 0.00000 0.00066 0.00012 0.00078 -1.08344 D27 1.01415 0.00000 0.00059 0.00009 0.00067 1.01482 D28 3.10742 0.00000 0.00061 0.00014 0.00075 3.10816 D29 1.04385 0.00000 0.00023 -0.00006 0.00017 1.04402 D30 3.13683 0.00000 0.00026 -0.00007 0.00019 3.13703 D31 -1.05300 0.00000 0.00022 -0.00005 0.00017 -1.05283 D32 3.09758 0.00000 0.00026 -0.00006 0.00020 3.09779 D33 -1.09262 0.00000 0.00029 -0.00007 0.00022 -1.09240 D34 1.00073 0.00000 0.00025 -0.00005 0.00020 1.00093 D35 -1.00877 0.00000 0.00027 -0.00011 0.00015 -1.00861 D36 1.08421 0.00000 0.00030 -0.00013 0.00017 1.08439 D37 -3.10562 0.00000 0.00026 -0.00010 0.00015 -3.10547 D38 -3.08640 0.00000 0.00048 -0.00009 0.00039 -3.08601 D39 -0.99718 0.00000 0.00042 -0.00006 0.00036 -0.99682 D40 1.10504 0.00000 0.00043 -0.00008 0.00035 1.10538 D41 1.05634 -0.00001 0.00048 -0.00013 0.00035 1.05669 D42 -3.13762 0.00000 0.00041 -0.00010 0.00031 -3.13731 D43 -1.03541 0.00000 0.00042 -0.00011 0.00030 -1.03511 D44 -1.11707 0.00000 0.00048 -0.00007 0.00041 -1.11666 D45 0.97215 0.00000 0.00042 -0.00005 0.00038 0.97253 D46 3.07436 0.00000 0.00043 -0.00006 0.00037 3.07473 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.002755 0.000006 NO RMS Displacement 0.000692 0.000004 NO Predicted change in Energy=-9.589406D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.736312 -0.977821 -0.924443 2 8 0 -2.245954 -0.246539 -0.209350 3 6 0 -2.266487 1.121562 -0.557396 4 6 0 -2.896224 -0.504913 1.011794 5 1 0 -1.721598 1.229289 -1.491000 6 1 0 -3.296485 1.469388 -0.679822 7 1 0 -1.772416 1.722972 0.212645 8 1 0 -2.817703 -1.570937 1.210151 9 1 0 -3.951988 -0.223842 0.953660 10 1 0 -2.426450 0.050447 1.829944 11 8 0 0.159651 -1.084402 -1.292728 12 8 0 0.721648 0.189253 -1.006944 13 6 0 1.551108 0.102017 0.160662 14 6 0 2.663763 -0.911308 -0.061975 15 1 0 3.341621 -0.915661 0.792018 16 1 0 2.250296 -1.909613 -0.187344 17 1 0 3.228330 -0.652785 -0.957362 18 6 0 2.107463 1.512813 0.276667 19 1 0 1.297339 2.233120 0.391459 20 1 0 2.762680 1.582127 1.144412 21 1 0 2.677674 1.768004 -0.615562 22 6 0 0.708368 -0.251633 1.378758 23 1 0 1.329026 -0.262577 2.274870 24 1 0 -0.083290 0.487044 1.513017 25 1 0 0.256340 -1.236037 1.262556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.823499 0.000000 3 C 2.623656 1.411828 0.000000 4 C 2.939027 1.407409 2.346134 0.000000 5 H 2.482561 2.023770 1.086336 3.263614 0.000000 6 H 3.550092 2.066244 1.094014 2.630520 1.787715 7 H 3.108177 2.069129 1.094881 2.620125 1.774461 8 H 3.039814 2.023836 3.267662 1.087162 4.042145 9 H 3.799517 2.064863 2.633309 1.094083 3.614221 10 H 3.391246 2.068695 2.621501 1.094752 3.593766 11 O 0.974547 2.768150 3.360526 3.871046 2.988574 12 O 1.869362 3.103664 3.162316 4.200734 2.699154 13 C 2.752416 3.830937 4.016106 4.568540 3.835274 14 C 3.508388 4.956708 5.355872 5.677288 5.084846 15 H 4.424889 5.715895 6.117359 6.255217 5.953921 16 H 3.214246 4.794013 5.452182 5.467887 5.227635 17 H 3.978080 5.540067 5.788030 6.435030 5.322476 18 C 3.966483 4.720569 4.469919 5.445046 4.226907 19 H 4.022124 4.366303 3.851849 5.046545 3.696661 20 H 4.803794 5.501191 5.329239 6.032953 5.213313 21 H 4.392068 5.335307 4.986582 6.235606 4.517765 22 C 2.814105 3.354122 3.805801 3.632066 4.041457 23 H 3.874635 4.353400 4.781766 4.416654 5.070872 24 H 2.917787 2.860386 3.074991 3.024534 3.501299 25 H 2.415574 3.067098 3.903224 3.245934 4.191914 6 7 8 9 10 6 H 0.000000 7 H 1.784261 0.000000 8 H 3.611760 3.596872 0.000000 9 H 2.442329 3.014917 1.779623 0.000000 10 H 3.011524 2.416765 1.779357 1.780555 0.000000 11 O 4.340780 3.725638 3.919918 4.763653 4.210330 12 O 4.229792 3.171757 4.532194 5.085026 4.240014 13 C 5.106395 3.698108 4.794446 5.569479 4.313946 14 C 6.447790 5.166675 5.665676 6.728469 5.514944 15 H 7.205500 5.783722 6.208180 7.328130 5.939807 16 H 6.513598 5.434876 5.268046 6.527790 5.457402 17 H 6.866866 5.658674 6.488115 7.442645 6.343512 18 C 5.488115 3.886094 5.885421 6.339657 5.010744 19 H 4.778508 3.116988 5.663451 5.823072 4.549715 20 H 6.328824 4.631967 6.409899 6.955910 5.453721 21 H 5.981962 4.526726 6.684379 7.098051 5.914608 22 C 4.820634 3.378339 3.768576 4.679787 3.181494 23 H 5.755454 4.220677 4.476695 5.443915 3.794674 24 H 4.012251 2.464068 3.435700 3.973043 2.404467 25 H 4.869776 3.738168 3.092676 4.339353 3.028916 11 12 13 14 15 11 O 0.000000 12 O 1.421165 0.000000 13 C 2.335826 1.434893 0.000000 14 C 2.795584 2.424049 1.521314 0.000000 15 H 3.807831 3.364724 2.154117 1.090328 0.000000 16 H 2.504724 2.722820 2.157922 1.087790 1.771463 17 H 3.116979 2.644796 2.152389 1.089627 1.772645 18 C 3.605898 2.306502 1.520965 2.510082 2.772404 19 H 3.890601 2.542507 2.158534 3.458344 3.775495 20 H 4.452616 3.276315 2.150906 2.771709 2.588107 21 H 3.864611 2.543948 2.155733 2.735939 3.102284 22 C 2.851567 2.426136 1.522839 2.516834 2.778348 23 H 3.843252 3.367991 2.156879 2.768252 2.583778 24 H 3.225006 2.662106 2.156007 3.461544 3.770602 25 H 2.561605 2.720036 2.163558 2.766861 3.137357 16 17 18 19 20 16 H 0.000000 17 H 1.768925 0.000000 18 C 3.456691 2.732944 0.000000 19 H 4.290149 3.725116 1.090102 0.000000 20 H 3.772050 3.103081 1.089539 1.771428 0.000000 21 H 3.727049 2.506046 1.089190 1.770805 1.771802 22 C 2.753019 3.459565 2.507059 2.737818 2.763656 23 H 3.102251 3.769210 2.784025 3.126779 2.595425 24 H 3.752441 4.285885 2.716646 2.492551 3.071583 25 H 2.555734 3.755123 3.457573 3.725257 3.773294 21 22 23 24 25 21 H 0.000000 22 C 3.454622 0.000000 23 H 3.781099 1.090116 0.000000 24 H 3.714112 1.091051 1.771155 0.000000 25 H 4.291206 1.089441 1.767218 1.774003 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720662 -1.242784 -0.548489 2 8 0 -2.248160 -0.324708 -0.162439 3 6 0 -2.261185 0.840944 -0.958897 4 6 0 -2.928279 -0.154846 1.057965 5 1 0 -1.693417 0.627159 -1.860042 6 1 0 -3.288118 1.116167 -1.216826 7 1 0 -1.786841 1.674430 -0.430633 8 1 0 -2.853822 -1.087511 1.611601 9 1 0 -3.982508 0.079470 0.882710 10 1 0 -2.479379 0.651648 1.646640 11 8 0 0.184239 -1.460843 -0.837188 12 8 0 0.737936 -0.161241 -0.992643 13 6 0 1.538279 0.164743 0.152827 14 6 0 2.656941 -0.853145 0.316823 15 1 0 3.313432 -0.558212 1.135877 16 1 0 2.247527 -1.837727 0.531916 17 1 0 3.243310 -0.911994 -0.599690 18 6 0 2.090431 1.534919 -0.209222 19 1 0 1.277120 2.243393 -0.367056 20 1 0 2.723887 1.903557 0.596963 21 1 0 2.682367 1.474075 -1.121496 22 6 0 0.665904 0.242276 1.398616 23 1 0 1.264174 0.544927 2.258166 24 1 0 -0.129444 0.974850 1.253187 25 1 0 0.217702 -0.726461 1.616663 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4113526 0.8181752 0.8050141 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.2201283964 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001248 0.000010 0.000015 Ang= -0.14 deg. 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(RM062X) = -463.816322180 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000059331 -0.000005408 0.000054059 2 8 -0.000023703 0.000044757 -0.000035579 3 6 -0.000010311 -0.000024329 0.000010049 4 6 0.000011559 -0.000012595 -0.000005407 5 1 -0.000002887 -0.000001784 -0.000003061 6 1 0.000002208 0.000004651 -0.000000879 7 1 -0.000001629 0.000002430 -0.000004478 8 1 -0.000002117 0.000001127 -0.000001026 9 1 0.000002949 0.000000180 -0.000002497 10 1 -0.000001907 0.000000046 -0.000000857 11 8 -0.000031913 -0.000001261 -0.000041425 12 8 -0.000008142 -0.000017189 0.000012083 13 6 0.000001154 0.000007309 -0.000005603 14 6 0.000004535 -0.000007595 0.000004362 15 1 0.000001211 0.000000675 0.000000019 16 1 0.000005006 0.000002235 0.000003706 17 1 -0.000001814 -0.000002581 0.000003437 18 6 0.000001754 0.000002436 0.000003128 19 1 0.000000464 -0.000002183 -0.000003174 20 1 -0.000003993 0.000002181 -0.000000248 21 1 -0.000000329 -0.000000389 0.000004878 22 6 -0.000001064 0.000008810 0.000008598 23 1 -0.000002658 -0.000001865 -0.000004267 24 1 -0.000000895 -0.000001674 0.000004762 25 1 0.000003188 0.000002015 -0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059331 RMS 0.000014293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031883 RMS 0.000007752 Search for a local minimum. Step number 15 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= 1.53D-08 DEPred=-9.59D-08 R=-1.60D-01 Trust test=-1.60D-01 RLast= 6.99D-03 DXMaxT set to 1.06D-01 ITU= -1 0 1 1 1 1 1 1 1 1 -1 0 -1 0 0 Eigenvalues --- 0.00089 0.00345 0.00414 0.00434 0.00551 Eigenvalues --- 0.01264 0.01492 0.01559 0.02698 0.04054 Eigenvalues --- 0.04561 0.05481 0.05665 0.05694 0.05729 Eigenvalues --- 0.05747 0.05754 0.05858 0.06215 0.07248 Eigenvalues --- 0.07767 0.07787 0.08097 0.08144 0.10987 Eigenvalues --- 0.15726 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16015 0.16032 Eigenvalues --- 0.16037 0.16098 0.16196 0.16272 0.16370 Eigenvalues --- 0.16484 0.17691 0.20507 0.23221 0.29141 Eigenvalues --- 0.29964 0.30862 0.32107 0.33733 0.33843 Eigenvalues --- 0.33881 0.33977 0.34073 0.34306 0.34325 Eigenvalues --- 0.34368 0.34399 0.34451 0.34525 0.34682 Eigenvalues --- 0.34820 0.35085 0.35112 0.37796 0.42188 Eigenvalues --- 0.43847 0.44150 0.51567 0.54957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.76936311D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.79742 -0.83646 -0.08381 0.19055 -0.06770 Iteration 1 RMS(Cart)= 0.00046055 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44591 0.00002 -0.00042 -0.00004 -0.00046 3.44545 R2 1.84163 -0.00002 0.00001 -0.00002 -0.00001 1.84162 R3 2.66797 -0.00002 -0.00008 -0.00001 -0.00008 2.66788 R4 2.65962 -0.00001 -0.00001 -0.00001 -0.00002 2.65960 R5 2.05288 0.00000 0.00003 -0.00002 0.00001 2.05289 R6 2.06739 0.00000 0.00004 -0.00001 0.00003 2.06741 R7 2.06903 0.00000 0.00002 0.00000 0.00002 2.06904 R8 2.05444 0.00000 0.00002 -0.00001 0.00001 2.05445 R9 2.06752 0.00000 0.00002 -0.00002 0.00000 2.06752 R10 2.06878 0.00000 0.00003 -0.00001 0.00002 2.06880 R11 2.68561 -0.00001 -0.00014 0.00002 -0.00012 2.68549 R12 2.71155 0.00001 -0.00002 -0.00001 -0.00003 2.71152 R13 2.87487 0.00001 0.00001 0.00003 0.00004 2.87490 R14 2.87421 0.00000 0.00000 0.00000 0.00000 2.87421 R15 2.87775 0.00000 0.00007 -0.00003 0.00003 2.87778 R16 2.06042 0.00000 0.00003 -0.00001 0.00002 2.06044 R17 2.05562 0.00000 0.00003 -0.00001 0.00001 2.05564 R18 2.05910 0.00000 0.00001 -0.00001 0.00000 2.05910 R19 2.05999 0.00000 0.00002 -0.00002 0.00001 2.06000 R20 2.05893 0.00000 0.00002 -0.00001 0.00001 2.05893 R21 2.05827 0.00000 0.00002 -0.00002 0.00000 2.05827 R22 2.06002 -0.00001 0.00002 -0.00002 0.00000 2.06002 R23 2.06179 0.00000 0.00002 0.00000 0.00002 2.06181 R24 2.05875 0.00000 0.00002 0.00000 0.00002 2.05876 A1 2.83438 0.00003 -0.00002 0.00018 0.00016 2.83454 A2 1.87966 0.00003 0.00042 -0.00022 0.00021 1.87987 A3 2.27725 -0.00003 -0.00045 -0.00013 -0.00058 2.27667 A4 1.96608 0.00000 0.00003 -0.00002 0.00001 1.96609 A5 1.87618 0.00000 0.00004 -0.00003 0.00001 1.87619 A6 1.92769 0.00001 0.00002 0.00002 0.00004 1.92774 A7 1.93086 0.00000 0.00005 0.00000 0.00005 1.93092 A8 1.92254 0.00000 -0.00009 0.00001 -0.00008 1.92246 A9 1.90034 0.00000 0.00003 -0.00002 0.00001 1.90036 A10 1.90595 -0.00001 -0.00004 0.00001 -0.00004 1.90591 A11 1.88068 0.00000 0.00000 0.00001 0.00001 1.88070 A12 1.93113 0.00000 0.00002 -0.00005 -0.00002 1.93111 A13 1.93589 0.00000 0.00000 0.00003 0.00003 1.93592 A14 1.90847 0.00000 -0.00001 0.00000 -0.00001 1.90846 A15 1.90719 0.00000 -0.00001 0.00002 0.00001 1.90720 A16 1.90019 0.00000 -0.00001 -0.00001 -0.00002 1.90017 A17 1.76150 -0.00001 0.00000 0.00001 0.00000 1.76151 A18 1.91531 0.00003 0.00008 0.00002 0.00009 1.91540 A19 1.92218 0.00000 0.00000 0.00000 0.00001 1.92218 A20 1.78966 0.00000 0.00002 0.00001 0.00003 1.78969 A21 1.92315 0.00001 0.00003 -0.00005 -0.00002 1.92313 A22 1.94064 0.00000 -0.00001 0.00005 0.00003 1.94067 A23 1.94671 0.00000 -0.00003 0.00000 -0.00003 1.94668 A24 1.93567 0.00000 -0.00001 -0.00001 -0.00002 1.93565 A25 1.92062 0.00000 -0.00002 0.00005 0.00003 1.92065 A26 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A27 1.91896 0.00000 0.00005 -0.00001 0.00004 1.91899 A28 1.89960 0.00000 -0.00004 -0.00001 -0.00005 1.89955 A29 1.89911 0.00000 -0.00001 0.00000 -0.00002 1.89909 A30 1.89650 0.00000 0.00003 -0.00003 0.00000 1.89650 A31 1.92740 0.00000 -0.00001 0.00000 -0.00001 1.92739 A32 1.91743 0.00000 0.00000 0.00002 0.00002 1.91745 A33 1.92447 0.00000 0.00001 -0.00001 0.00000 1.92447 A34 1.89760 0.00000 0.00000 0.00000 0.00000 1.89759 A35 1.89706 0.00000 -0.00001 -0.00001 -0.00001 1.89705 A36 1.89935 0.00000 0.00000 0.00000 0.00000 1.89935 A37 1.92281 0.00000 0.00003 -0.00003 0.00000 1.92281 A38 1.92063 0.00001 -0.00002 0.00004 0.00002 1.92065 A39 1.93279 -0.00001 0.00003 -0.00003 -0.00001 1.93278 A40 1.89522 0.00000 0.00000 0.00001 0.00001 1.89523 A41 1.89109 0.00000 -0.00002 -0.00001 -0.00003 1.89106 A42 1.90056 0.00000 -0.00001 0.00002 0.00001 1.90057 D1 0.41572 0.00000 -0.00231 -0.00239 -0.00469 0.41103 D2 -2.08851 0.00000 -0.00239 -0.00172 -0.00411 -2.09262 D3 0.19036 0.00003 0.00180 0.00283 0.00463 0.19499 D4 0.48480 0.00001 0.00046 0.00073 0.00118 0.48599 D5 2.58277 0.00001 0.00038 0.00074 0.00112 2.58388 D6 -1.58807 0.00001 0.00037 0.00076 0.00113 -1.58694 D7 3.11376 0.00000 0.00030 0.00016 0.00046 3.11422 D8 -1.07146 0.00000 0.00022 0.00017 0.00039 -1.07107 D9 1.04088 0.00000 0.00022 0.00019 0.00041 1.04129 D10 -0.64377 0.00000 -0.00043 -0.00100 -0.00143 -0.64519 D11 -2.72939 0.00000 -0.00043 -0.00098 -0.00141 -2.73080 D12 1.44307 0.00001 -0.00043 -0.00095 -0.00139 1.44168 D13 -3.12387 -0.00001 -0.00062 -0.00025 -0.00086 -3.12474 D14 1.07369 -0.00001 -0.00062 -0.00023 -0.00084 1.07284 D15 -1.03704 -0.00001 -0.00062 -0.00020 -0.00082 -1.03786 D16 1.75202 0.00002 -0.00054 -0.00031 -0.00085 1.75117 D17 1.03205 0.00000 0.00012 -0.00018 -0.00006 1.03199 D18 3.09888 0.00000 0.00011 -0.00012 -0.00001 3.09887 D19 -1.12278 0.00000 0.00013 -0.00015 -0.00002 -1.12280 D20 3.05870 0.00000 0.00029 -0.00008 0.00021 3.05891 D21 -1.12622 0.00000 0.00022 -0.00006 0.00016 -1.12606 D22 0.96712 0.00000 0.00029 -0.00010 0.00019 0.96731 D23 1.08712 0.00000 0.00028 -0.00012 0.00016 1.08727 D24 -3.09780 0.00000 0.00020 -0.00010 0.00011 -3.09769 D25 -1.00446 0.00000 0.00027 -0.00014 0.00014 -1.00433 D26 -1.08344 0.00000 0.00031 -0.00014 0.00017 -1.08327 D27 1.01482 0.00000 0.00024 -0.00012 0.00013 1.01495 D28 3.10816 0.00000 0.00031 -0.00016 0.00015 3.10832 D29 1.04402 0.00000 -0.00013 -0.00018 -0.00031 1.04371 D30 3.13703 0.00000 -0.00013 -0.00017 -0.00031 3.13672 D31 -1.05283 0.00000 -0.00012 -0.00017 -0.00029 -1.05312 D32 3.09779 0.00000 -0.00012 -0.00015 -0.00027 3.09751 D33 -1.09240 0.00000 -0.00012 -0.00014 -0.00027 -1.09267 D34 1.00093 0.00000 -0.00011 -0.00014 -0.00025 1.00068 D35 -1.00861 0.00000 -0.00017 -0.00013 -0.00030 -1.00891 D36 1.08439 0.00000 -0.00017 -0.00012 -0.00029 1.08409 D37 -3.10547 0.00000 -0.00016 -0.00012 -0.00028 -3.10575 D38 -3.08601 0.00000 0.00001 -0.00005 -0.00005 -3.08606 D39 -0.99682 0.00000 0.00001 -0.00003 -0.00002 -0.99684 D40 1.10538 0.00000 0.00000 0.00000 0.00000 1.10538 D41 1.05669 0.00000 0.00000 -0.00002 -0.00002 1.05666 D42 -3.13731 0.00000 0.00000 0.00000 0.00001 -3.13730 D43 -1.03511 0.00000 -0.00001 0.00003 0.00002 -1.03508 D44 -1.11666 0.00000 0.00004 -0.00007 -0.00003 -1.11669 D45 0.97253 0.00000 0.00004 -0.00005 -0.00001 0.97252 D46 3.07473 0.00000 0.00004 -0.00002 0.00001 3.07474 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.001947 0.000006 NO RMS Displacement 0.000462 0.000004 NO Predicted change in Energy=-6.338236D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.736148 -0.977665 -0.923670 2 8 0 -2.246089 -0.246619 -0.209587 3 6 0 -2.266754 1.121485 -0.557433 4 6 0 -2.896189 -0.505207 1.011591 5 1 0 -1.722387 1.229319 -1.491337 6 1 0 -3.296800 1.469406 -0.679310 7 1 0 -1.772270 1.722831 0.212407 8 1 0 -2.818345 -1.571394 1.209366 9 1 0 -3.951781 -0.223397 0.953873 10 1 0 -2.425852 0.049417 1.829930 11 8 0 0.159526 -1.084103 -1.292685 12 8 0 0.721707 0.189398 -1.006901 13 6 0 1.551188 0.102135 0.160666 14 6 0 2.663689 -0.911401 -0.061914 15 1 0 3.341477 -0.915955 0.792147 16 1 0 2.250046 -1.909633 -0.187339 17 1 0 3.228412 -0.652974 -0.957230 18 6 0 2.107732 1.512864 0.276601 19 1 0 1.297678 2.233306 0.391072 20 1 0 2.762743 1.582230 1.144501 21 1 0 2.678200 1.767842 -0.615524 22 6 0 0.708415 -0.251334 1.378814 23 1 0 1.329095 -0.262347 2.274909 24 1 0 -0.083150 0.487463 1.513069 25 1 0 0.256257 -1.235694 1.262672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.823256 0.000000 3 C 2.623607 1.411783 0.000000 4 C 2.938405 1.407399 2.346093 0.000000 5 H 2.483080 2.023744 1.086342 3.263592 0.000000 6 H 3.550325 2.066247 1.094028 2.630348 1.787681 7 H 3.107555 2.069135 1.094891 2.620313 1.774482 8 H 3.039391 2.023841 3.267633 1.087166 4.042142 9 H 3.799261 2.064840 2.632882 1.094085 3.613811 10 H 3.390031 2.068715 2.621858 1.094761 3.594140 11 O 0.974543 2.767935 3.360365 3.870685 2.988809 12 O 1.869306 3.103810 3.162548 4.200709 2.699947 13 C 2.752028 3.831192 4.016394 4.568599 3.836137 14 C 3.507978 4.956780 5.356066 5.677117 5.085627 15 H 4.424349 5.715976 6.117580 6.255026 5.954764 16 H 3.213737 4.793886 5.452167 5.467502 5.228159 17 H 3.977975 5.540240 5.788385 6.434969 5.323411 18 C 3.966237 4.721008 4.470450 5.445369 4.227980 19 H 4.021856 4.366819 3.852400 5.047080 3.697600 20 H 4.803398 5.501513 5.329607 6.033123 5.214267 21 H 4.392099 5.335866 4.987357 6.236030 4.519095 22 C 2.813495 3.354420 3.805958 3.632144 4.042140 23 H 3.873992 4.353724 4.781975 4.416784 5.071609 24 H 2.917311 2.860897 3.075238 3.024907 3.501985 25 H 2.414857 3.067173 3.903160 3.245699 4.192359 6 7 8 9 10 6 H 0.000000 7 H 1.784258 0.000000 8 H 3.611438 3.597237 0.000000 9 H 2.441694 3.014605 1.779621 0.000000 10 H 3.011844 2.417408 1.779375 1.780551 0.000000 11 O 4.340833 3.725053 3.919876 4.763474 4.209486 12 O 4.230147 3.171443 4.532571 5.084931 4.239615 13 C 5.106660 3.697932 4.795131 5.569364 4.313475 14 C 6.448012 5.166446 5.666078 6.728270 5.514134 15 H 7.205683 5.783571 6.208629 7.327852 5.938942 16 H 6.513635 5.434484 5.268185 6.527512 5.456306 17 H 6.867323 5.658561 6.488521 7.442582 6.342895 18 C 5.488590 3.886209 5.886334 6.339637 5.010778 19 H 4.778963 3.117224 5.664537 5.823139 4.550204 20 H 6.329066 4.631944 6.410779 6.955678 5.453517 21 H 5.982789 4.527050 6.685262 7.098217 5.914776 22 C 4.820640 3.378110 3.769523 4.679613 3.180816 23 H 5.755457 4.220582 4.477750 5.443740 3.794053 24 H 4.012267 2.463936 3.436920 3.972950 2.404275 25 H 4.869607 3.737759 3.093333 4.339088 3.027705 11 12 13 14 15 11 O 0.000000 12 O 1.421100 0.000000 13 C 2.335832 1.434875 0.000000 14 C 2.795614 2.424057 1.521334 0.000000 15 H 3.807835 3.364754 2.154161 1.090338 0.000000 16 H 2.504708 2.722761 2.157944 1.087796 1.771444 17 H 3.117124 2.644924 2.152432 1.089627 1.772642 18 C 3.605884 2.306514 1.520966 2.510128 2.772558 19 H 3.890453 2.542367 2.158528 3.458376 3.775688 20 H 4.452634 3.276330 2.150925 2.771903 2.588439 21 H 3.864693 2.544116 2.155738 2.735880 3.102296 22 C 2.851612 2.426120 1.522856 2.516840 2.778294 23 H 3.843293 3.367977 2.156895 2.768240 2.583693 24 H 3.225053 2.662121 2.156045 3.461578 3.770595 25 H 2.561676 2.720016 2.163573 2.766844 3.137230 16 17 18 19 20 16 H 0.000000 17 H 1.768933 0.000000 18 C 3.456730 2.732969 0.000000 19 H 4.290164 3.725086 1.090104 0.000000 20 H 3.772237 3.103266 1.089541 1.771432 0.000000 21 H 3.726994 2.505962 1.089190 1.770800 1.771804 22 C 2.753074 3.459596 2.507061 2.737937 2.763535 23 H 3.102316 3.769179 2.784041 3.126997 2.595310 24 H 3.752501 4.285956 2.716664 2.492695 3.071394 25 H 2.555762 3.755161 3.457581 3.725346 3.773213 21 22 23 24 25 21 H 0.000000 22 C 3.454636 0.000000 23 H 3.781052 1.090115 0.000000 24 H 3.714207 1.091064 1.771173 0.000000 25 H 4.291230 1.089450 1.767204 1.774026 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720632 -1.241623 -0.549355 2 8 0 -2.248311 -0.324487 -0.162935 3 6 0 -2.261405 0.842264 -0.957702 4 6 0 -2.928199 -0.156334 1.057822 5 1 0 -1.694203 0.629590 -1.859473 6 1 0 -3.288386 1.118183 -1.214754 7 1 0 -1.786552 1.674901 -0.428536 8 1 0 -2.854463 -1.090078 1.609741 9 1 0 -3.982255 0.079135 0.883053 10 1 0 -2.478651 0.648738 1.647964 11 8 0 0.183970 -1.459503 -0.839111 12 8 0 0.737955 -0.159892 -0.992850 13 6 0 1.538391 0.164506 0.152984 14 6 0 2.656818 -0.853869 0.315742 15 1 0 3.313293 -0.560216 1.135282 16 1 0 2.247153 -1.838646 0.529496 17 1 0 3.243301 -0.911648 -0.600765 18 6 0 2.090835 1.535017 -0.207353 19 1 0 1.277656 2.243780 -0.364587 20 1 0 2.724143 1.902659 0.599406 21 1 0 2.682986 1.475140 -1.119553 22 6 0 0.666035 0.240690 1.398890 23 1 0 1.264386 0.542107 2.258817 24 1 0 -0.129163 0.973631 1.254397 25 1 0 0.217628 -0.728231 1.615739 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4114657 0.8181192 0.8049785 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.2179297896 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000654 -0.000016 0.000031 Ang= -0.08 deg. 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(RM062X) = -463.816322188 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000042230 -0.000004311 0.000033437 2 8 -0.000030263 0.000018609 -0.000026594 3 6 -0.000006318 0.000014778 -0.000003158 4 6 0.000005183 -0.000010063 0.000010781 5 1 0.000001512 -0.000003521 0.000002964 6 1 0.000007062 -0.000004397 0.000001824 7 1 -0.000003180 -0.000003128 -0.000007607 8 1 0.000000856 0.000004318 -0.000001023 9 1 0.000003988 -0.000003749 -0.000002822 10 1 -0.000004282 -0.000000601 -0.000006924 11 8 -0.000028359 -0.000034965 -0.000033436 12 8 0.000001430 0.000026462 0.000005588 13 6 0.000007966 -0.000007006 0.000007045 14 6 0.000004379 -0.000007145 0.000013712 15 1 -0.000002443 0.000005063 -0.000003747 16 1 0.000004495 0.000007177 0.000002213 17 1 -0.000004705 -0.000001524 0.000002253 18 6 0.000002554 0.000001618 0.000000596 19 1 0.000001552 -0.000004150 -0.000001932 20 1 -0.000004741 0.000000448 -0.000002149 21 1 -0.000001486 -0.000000422 0.000005050 22 6 -0.000002534 0.000007831 0.000004012 23 1 -0.000004150 -0.000000505 -0.000003693 24 1 0.000005377 -0.000005841 0.000003066 25 1 0.000003877 0.000005023 0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042230 RMS 0.000011814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028236 RMS 0.000006992 Search for a local minimum. Step number 16 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -7.99D-09 DEPred=-6.34D-08 R= 1.26D-01 Trust test= 1.26D-01 RLast= 8.68D-03 DXMaxT set to 1.06D-01 ITU= 0 -1 0 1 1 1 1 1 1 1 1 -1 0 -1 0 0 Eigenvalues --- 0.00068 0.00308 0.00418 0.00437 0.00487 Eigenvalues --- 0.01238 0.01479 0.01725 0.02629 0.04023 Eigenvalues --- 0.04575 0.05247 0.05667 0.05695 0.05733 Eigenvalues --- 0.05747 0.05756 0.05780 0.06257 0.06965 Eigenvalues --- 0.07768 0.07786 0.08098 0.08200 0.10521 Eigenvalues --- 0.15742 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16016 0.16017 0.16035 Eigenvalues --- 0.16038 0.16119 0.16207 0.16312 0.16450 Eigenvalues --- 0.16518 0.17541 0.20503 0.21954 0.29175 Eigenvalues --- 0.29958 0.31038 0.31993 0.33774 0.33842 Eigenvalues --- 0.33896 0.34003 0.34207 0.34317 0.34326 Eigenvalues --- 0.34374 0.34402 0.34465 0.34554 0.34686 Eigenvalues --- 0.34824 0.35225 0.36131 0.37733 0.43533 Eigenvalues --- 0.44121 0.45532 0.51342 0.56866 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.27049125D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.19872 -1.57669 0.16383 0.23786 -0.02372 Iteration 1 RMS(Cart)= 0.00046638 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44545 0.00002 0.00002 0.00001 0.00003 3.44548 R2 1.84162 -0.00001 -0.00004 0.00001 -0.00003 1.84159 R3 2.66788 0.00001 -0.00007 0.00002 -0.00005 2.66784 R4 2.65960 0.00000 -0.00002 0.00003 0.00000 2.65960 R5 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R6 2.06741 -0.00001 0.00001 -0.00001 0.00000 2.06741 R7 2.06904 -0.00001 0.00000 -0.00001 0.00000 2.06904 R8 2.05445 0.00000 0.00000 0.00000 -0.00001 2.05444 R9 2.06752 -0.00001 -0.00001 0.00001 0.00000 2.06752 R10 2.06880 -0.00001 0.00000 -0.00001 0.00000 2.06880 R11 2.68549 0.00003 -0.00005 0.00005 0.00000 2.68549 R12 2.71152 0.00002 -0.00001 0.00001 0.00000 2.71152 R13 2.87490 0.00000 0.00004 -0.00004 0.00000 2.87490 R14 2.87421 0.00000 0.00000 -0.00001 -0.00001 2.87420 R15 2.87778 0.00000 0.00001 0.00001 0.00002 2.87780 R16 2.06044 -0.00001 0.00000 -0.00001 -0.00001 2.06044 R17 2.05564 -0.00001 -0.00001 -0.00001 -0.00001 2.05563 R18 2.05910 0.00000 -0.00001 0.00001 0.00000 2.05909 R19 2.06000 0.00000 -0.00001 0.00000 -0.00001 2.05999 R20 2.05893 0.00000 -0.00001 0.00000 -0.00001 2.05893 R21 2.05827 0.00000 -0.00001 0.00001 -0.00001 2.05827 R22 2.06002 -0.00001 -0.00002 0.00001 -0.00001 2.06001 R23 2.06181 -0.00001 0.00002 -0.00002 -0.00001 2.06181 R24 2.05876 -0.00001 0.00000 0.00000 0.00000 2.05877 A1 2.83454 0.00002 0.00026 -0.00009 0.00017 2.83470 A2 1.87987 0.00002 0.00000 0.00031 0.00032 1.88018 A3 2.27667 -0.00002 -0.00040 -0.00041 -0.00081 2.27586 A4 1.96609 0.00001 0.00001 0.00001 0.00002 1.96610 A5 1.87619 0.00000 -0.00001 0.00001 0.00000 1.87619 A6 1.92774 0.00000 0.00005 -0.00005 0.00000 1.92774 A7 1.93092 0.00000 0.00004 0.00000 0.00004 1.93095 A8 1.92246 0.00000 -0.00005 0.00003 -0.00002 1.92244 A9 1.90036 0.00000 0.00000 0.00001 0.00000 1.90036 A10 1.90591 0.00000 -0.00003 0.00001 -0.00002 1.90589 A11 1.88070 0.00000 0.00001 -0.00001 0.00000 1.88070 A12 1.93111 0.00000 -0.00004 0.00004 0.00001 1.93111 A13 1.93592 0.00000 0.00003 -0.00003 0.00000 1.93592 A14 1.90846 0.00000 -0.00001 -0.00001 -0.00001 1.90845 A15 1.90720 0.00000 0.00002 -0.00001 0.00001 1.90721 A16 1.90017 0.00000 -0.00002 0.00001 -0.00001 1.90016 A17 1.76151 -0.00001 -0.00007 -0.00002 -0.00009 1.76142 A18 1.91540 0.00001 0.00011 -0.00006 0.00005 1.91545 A19 1.92218 0.00000 0.00002 0.00002 0.00004 1.92223 A20 1.78969 0.00000 0.00001 -0.00002 -0.00001 1.78967 A21 1.92313 0.00001 -0.00001 0.00002 0.00000 1.92313 A22 1.94067 0.00000 0.00004 -0.00005 0.00000 1.94067 A23 1.94668 0.00000 -0.00002 0.00000 -0.00002 1.94665 A24 1.93565 0.00000 -0.00003 0.00003 0.00000 1.93565 A25 1.92065 0.00000 0.00003 -0.00002 0.00001 1.92066 A26 1.92854 0.00000 0.00002 0.00000 0.00002 1.92856 A27 1.91899 0.00000 0.00000 -0.00003 -0.00003 1.91897 A28 1.89955 0.00000 -0.00002 0.00003 0.00001 1.89956 A29 1.89909 0.00000 -0.00001 0.00001 0.00000 1.89909 A30 1.89650 0.00000 -0.00002 0.00001 -0.00001 1.89649 A31 1.92739 0.00000 -0.00003 -0.00002 -0.00005 1.92734 A32 1.91745 0.00000 0.00002 -0.00002 0.00000 1.91745 A33 1.92447 0.00000 0.00001 0.00002 0.00004 1.92451 A34 1.89759 0.00000 0.00000 0.00000 0.00000 1.89760 A35 1.89705 0.00000 -0.00001 0.00001 0.00000 1.89705 A36 1.89935 0.00000 0.00000 0.00001 0.00001 1.89936 A37 1.92281 0.00000 -0.00001 0.00002 0.00001 1.92282 A38 1.92065 0.00001 0.00007 -0.00003 0.00004 1.92069 A39 1.93278 0.00000 -0.00005 0.00003 -0.00002 1.93276 A40 1.89523 0.00000 0.00002 -0.00001 0.00001 1.89523 A41 1.89106 0.00000 -0.00004 -0.00001 -0.00005 1.89101 A42 1.90057 0.00000 0.00001 0.00000 0.00001 1.90058 D1 0.41103 0.00000 -0.00397 -0.00097 -0.00494 0.40608 D2 -2.09262 0.00000 -0.00332 -0.00089 -0.00421 -2.09683 D3 0.19499 0.00002 0.00414 0.00065 0.00479 0.19977 D4 0.48599 0.00000 0.00106 0.00011 0.00117 0.48715 D5 2.58388 0.00001 0.00102 0.00012 0.00114 2.58503 D6 -1.58694 0.00001 0.00104 0.00010 0.00114 -1.58580 D7 3.11422 -0.00001 0.00037 -0.00015 0.00022 3.11443 D8 -1.07107 0.00000 0.00033 -0.00014 0.00020 -1.07088 D9 1.04129 0.00000 0.00035 -0.00016 0.00019 1.04148 D10 -0.64519 0.00000 -0.00121 0.00017 -0.00104 -0.64623 D11 -2.73080 0.00000 -0.00119 0.00016 -0.00103 -2.73183 D12 1.44168 0.00000 -0.00117 0.00014 -0.00103 1.44065 D13 -3.12474 0.00000 -0.00053 0.00018 -0.00035 -3.12508 D14 1.07284 0.00000 -0.00051 0.00017 -0.00034 1.07251 D15 -1.03786 0.00000 -0.00048 0.00015 -0.00033 -1.03819 D16 1.75117 0.00002 -0.00057 0.00004 -0.00053 1.75065 D17 1.03199 0.00000 -0.00015 0.00020 0.00005 1.03204 D18 3.09887 0.00000 -0.00009 0.00015 0.00006 3.09894 D19 -1.12280 0.00000 -0.00012 0.00018 0.00005 -1.12275 D20 3.05891 -0.00001 -0.00019 -0.00022 -0.00040 3.05851 D21 -1.12606 0.00000 -0.00018 -0.00019 -0.00038 -1.12643 D22 0.96731 -0.00001 -0.00019 -0.00020 -0.00039 0.96692 D23 1.08727 0.00000 -0.00023 -0.00018 -0.00041 1.08686 D24 -3.09769 0.00000 -0.00023 -0.00015 -0.00038 -3.09808 D25 -1.00433 0.00000 -0.00024 -0.00016 -0.00040 -1.00472 D26 -1.08327 0.00000 -0.00020 -0.00018 -0.00038 -1.08365 D27 1.01495 0.00000 -0.00020 -0.00016 -0.00036 1.01459 D28 3.10832 0.00000 -0.00021 -0.00016 -0.00037 3.10794 D29 1.04371 0.00000 -0.00046 0.00003 -0.00042 1.04329 D30 3.13672 0.00000 -0.00046 0.00001 -0.00045 3.13627 D31 -1.05312 0.00000 -0.00043 0.00002 -0.00041 -1.05353 D32 3.09751 0.00000 -0.00041 0.00003 -0.00038 3.09713 D33 -1.09267 0.00000 -0.00041 0.00001 -0.00041 -1.09307 D34 1.00068 0.00000 -0.00039 0.00001 -0.00037 1.00031 D35 -1.00891 0.00000 -0.00043 0.00001 -0.00042 -1.00933 D36 1.08409 0.00000 -0.00043 -0.00001 -0.00044 1.08365 D37 -3.10575 0.00000 -0.00041 0.00000 -0.00041 -3.10615 D38 -3.08606 0.00000 -0.00018 0.00004 -0.00014 -3.08620 D39 -0.99684 0.00000 -0.00012 0.00002 -0.00010 -0.99694 D40 1.10538 0.00000 -0.00009 0.00002 -0.00007 1.10531 D41 1.05666 0.00000 -0.00018 0.00000 -0.00018 1.05648 D42 -3.13730 0.00000 -0.00012 -0.00002 -0.00014 -3.13745 D43 -1.03508 0.00000 -0.00009 -0.00002 -0.00012 -1.03520 D44 -1.11669 0.00000 -0.00020 0.00004 -0.00016 -1.11685 D45 0.97252 0.00000 -0.00014 0.00002 -0.00012 0.97241 D46 3.07474 0.00000 -0.00011 0.00002 -0.00009 3.07465 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001674 0.000006 NO RMS Displacement 0.000467 0.000004 NO Predicted change in Energy=-4.157589D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.736020 -0.977623 -0.922784 2 8 0 -2.246543 -0.246511 -0.209968 3 6 0 -2.267273 1.121607 -0.557655 4 6 0 -2.896437 -0.505263 1.011287 5 1 0 -1.723249 1.229515 -1.491751 6 1 0 -3.297345 1.469587 -0.679133 7 1 0 -1.772502 1.722882 0.212056 8 1 0 -2.818854 -1.571525 1.208743 9 1 0 -3.951963 -0.223147 0.953897 10 1 0 -2.425766 0.049003 1.829673 11 8 0 0.159393 -1.084032 -1.292406 12 8 0 0.721724 0.189410 -1.006667 13 6 0 1.551390 0.102112 0.160765 14 6 0 2.663868 -0.911418 -0.061958 15 1 0 3.342001 -0.915682 0.791827 16 1 0 2.250262 -1.909713 -0.186952 17 1 0 3.228206 -0.653193 -0.957571 18 6 0 2.107944 1.512835 0.276633 19 1 0 1.297852 2.233273 0.390815 20 1 0 2.762739 1.582312 1.144682 21 1 0 2.678620 1.767714 -0.615385 22 6 0 0.708808 -0.251377 1.379053 23 1 0 1.329654 -0.262557 2.275025 24 1 0 -0.082676 0.487460 1.513550 25 1 0 0.256568 -1.235701 1.262910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.823270 0.000000 3 C 2.623895 1.411759 0.000000 4 C 2.937883 1.407401 2.346088 0.000000 5 H 2.483909 2.023724 1.086344 3.263591 0.000000 6 H 3.550857 2.066226 1.094026 2.630262 1.787669 7 H 3.107231 2.069137 1.094890 2.620426 1.774485 8 H 3.038804 2.023844 3.267623 1.087163 4.042134 9 H 3.799139 2.064845 2.632743 1.094083 3.613668 10 H 3.388986 2.068716 2.622009 1.094760 3.594301 11 O 0.974530 2.767967 3.360568 3.870410 2.989412 12 O 1.869230 3.104088 3.163022 4.200690 2.700929 13 C 2.751754 3.831877 4.017174 4.568967 3.837331 14 C 3.507798 4.957434 5.356778 5.677483 5.086718 15 H 4.424249 5.716923 6.118464 6.255775 5.955951 16 H 3.213740 4.794583 5.452931 5.467794 5.229345 17 H 3.977632 5.540504 5.788795 6.435025 5.324175 18 C 3.965995 4.721614 4.471200 5.445758 4.229124 19 H 4.021447 4.367266 3.852988 5.047438 3.698464 20 H 4.803019 5.502052 5.330218 6.033410 5.215298 21 H 4.392168 5.336544 4.988251 6.236486 4.520412 22 C 2.813079 3.355460 3.806965 3.632837 4.043446 23 H 3.873540 4.354840 4.783082 4.417668 5.072977 24 H 2.917027 2.862088 3.076442 3.025727 3.503421 25 H 2.414351 3.068132 3.903989 3.246275 4.193462 6 7 8 9 10 6 H 0.000000 7 H 1.784242 0.000000 8 H 3.611287 3.597409 0.000000 9 H 2.441447 3.014533 1.779608 0.000000 10 H 3.011945 2.417707 1.779377 1.780541 0.000000 11 O 4.341211 3.724835 3.919611 4.763429 4.208824 12 O 4.230726 3.171433 4.532618 5.085014 4.239249 13 C 5.107411 3.698349 4.795660 5.569717 4.313450 14 C 6.448732 5.166818 5.666628 6.728663 5.514078 15 H 7.206534 5.784142 6.209676 7.328559 5.939266 16 H 6.514434 5.434850 5.268612 6.527913 5.456060 17 H 6.867790 5.658696 6.488697 7.442680 6.342650 18 C 5.489309 3.886664 5.886888 6.339937 5.010915 19 H 4.779523 3.117616 5.665048 5.823369 4.550459 20 H 6.329583 4.632274 6.411316 6.955811 5.453515 21 H 5.983736 4.527600 6.685820 7.098649 5.914984 22 C 4.821525 3.378828 3.770437 4.680207 3.181012 23 H 5.756430 4.221514 4.478892 5.444485 3.794547 24 H 4.013294 2.464887 3.437877 3.973608 2.404631 25 H 4.870360 3.738266 3.094177 4.339642 3.027640 11 12 13 14 15 11 O 0.000000 12 O 1.421098 0.000000 13 C 2.335872 1.434874 0.000000 14 C 2.795745 2.424092 1.521334 0.000000 15 H 3.808065 3.364768 2.154166 1.090335 0.000000 16 H 2.505097 2.722991 2.157955 1.087790 1.771440 17 H 3.116946 2.644777 2.152411 1.089624 1.772638 18 C 3.605891 2.306495 1.520959 2.510119 2.772366 19 H 3.890224 2.542097 2.158484 3.458336 3.775615 20 H 4.452662 3.276312 2.150919 2.772083 2.588441 21 H 3.864883 2.544325 2.155756 2.735735 3.101763 22 C 2.851642 2.426133 1.522868 2.516829 2.778460 23 H 3.843292 3.367990 2.156907 2.768147 2.583793 24 H 3.225146 2.662214 2.156082 3.461587 3.770689 25 H 2.561656 2.719980 2.163569 2.766862 3.137551 16 17 18 19 20 16 H 0.000000 17 H 1.768919 0.000000 18 C 3.456733 2.733115 0.000000 19 H 4.290133 3.725064 1.090101 0.000000 20 H 3.772284 3.103806 1.089538 1.771428 0.000000 21 H 3.726998 2.505978 1.089187 1.770792 1.771803 22 C 2.752914 3.459572 2.507061 2.738078 2.763327 23 H 3.101931 3.769187 2.784120 3.127367 2.595178 24 H 3.752432 4.285961 2.716648 2.492841 3.071017 25 H 2.555622 3.755061 3.457570 3.725400 3.773071 21 22 23 24 25 21 H 0.000000 22 C 3.454659 0.000000 23 H 3.781029 1.090110 0.000000 24 H 3.714319 1.091061 1.771170 0.000000 25 H 4.291250 1.089452 1.767173 1.774032 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720587 -1.240071 -0.551155 2 8 0 -2.248746 -0.324125 -0.163748 3 6 0 -2.261989 0.844434 -0.955806 4 6 0 -2.928265 -0.158764 1.057599 5 1 0 -1.695249 0.633729 -1.858332 6 1 0 -3.289033 1.121130 -1.211761 7 1 0 -1.786758 1.675790 -0.424968 8 1 0 -2.854729 -1.093899 1.607178 9 1 0 -3.982281 0.077511 0.883693 10 1 0 -2.478287 0.644684 1.649620 11 8 0 0.183725 -1.457515 -0.842095 12 8 0 0.737869 -0.157650 -0.993073 13 6 0 1.538653 0.164137 0.153252 14 6 0 2.657059 -0.854660 0.313491 15 1 0 3.314000 -0.562638 1.133236 16 1 0 2.247429 -1.839807 0.525564 17 1 0 3.243043 -0.910733 -0.603439 18 6 0 2.091091 1.535396 -0.204210 19 1 0 1.277875 2.244418 -0.360050 20 1 0 2.724293 1.901406 0.603369 21 1 0 2.683324 1.477453 -1.116477 22 6 0 0.666650 0.237636 1.399581 23 1 0 1.265291 0.536955 2.260033 24 1 0 -0.128476 0.971029 1.257019 25 1 0 0.218170 -0.731717 1.614349 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4115654 0.8179385 0.8048306 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1978702030 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001099 -0.000051 0.000010 Ang= -0.13 deg. 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(RM062X) = -463.816322102 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000015920 -0.000005639 0.000013112 2 8 -0.000025676 -0.000006063 -0.000013913 3 6 0.000000279 0.000029477 -0.000008497 4 6 0.000005746 -0.000003208 0.000013630 5 1 0.000002707 -0.000004719 0.000004786 6 1 0.000005104 -0.000005349 -0.000000270 7 1 -0.000001169 -0.000005245 -0.000005715 8 1 0.000002618 0.000002473 -0.000000707 9 1 0.000002808 -0.000003909 -0.000004718 10 1 -0.000004876 0.000000868 -0.000005940 11 8 -0.000010031 -0.000032738 -0.000016949 12 8 0.000005774 0.000031403 0.000004775 13 6 0.000004345 -0.000009213 0.000012520 14 6 0.000001053 -0.000003819 0.000006967 15 1 -0.000002507 0.000003988 -0.000001641 16 1 0.000002528 0.000002434 0.000001049 17 1 -0.000002610 -0.000001181 0.000001647 18 6 0.000000315 0.000003181 0.000002208 19 1 0.000001480 -0.000000752 -0.000000235 20 1 -0.000002411 0.000001377 -0.000001293 21 1 -0.000001534 -0.000001355 0.000002988 22 6 -0.000001055 0.000003019 -0.000003783 23 1 -0.000003075 0.000001710 -0.000001451 24 1 0.000001237 -0.000001473 0.000001285 25 1 0.000003028 0.000004733 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032738 RMS 0.000008792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030764 RMS 0.000004807 Search for a local minimum. Step number 17 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= 8.57D-08 DEPred=-4.16D-08 R=-2.06D+00 Trust test=-2.06D+00 RLast= 8.76D-03 DXMaxT set to 5.30D-02 ITU= -1 0 -1 0 1 1 1 1 1 1 1 1 -1 0 -1 0 0 Eigenvalues --- 0.00056 0.00272 0.00427 0.00444 0.00469 Eigenvalues --- 0.01229 0.01470 0.01854 0.02567 0.03895 Eigenvalues --- 0.04605 0.05052 0.05662 0.05695 0.05732 Eigenvalues --- 0.05746 0.05751 0.05757 0.06259 0.06787 Eigenvalues --- 0.07767 0.07788 0.08091 0.08181 0.09894 Eigenvalues --- 0.15840 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16013 0.16016 0.16022 0.16033 Eigenvalues --- 0.16041 0.16141 0.16232 0.16339 0.16489 Eigenvalues --- 0.16507 0.17431 0.20331 0.21912 0.29442 Eigenvalues --- 0.30000 0.31415 0.32052 0.33794 0.33842 Eigenvalues --- 0.33894 0.34006 0.34236 0.34323 0.34333 Eigenvalues --- 0.34377 0.34399 0.34461 0.34556 0.34682 Eigenvalues --- 0.34823 0.35233 0.37053 0.38077 0.43591 Eigenvalues --- 0.44175 0.49519 0.50882 0.55244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.60907141D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.49448 -0.43925 -0.31642 0.27108 -0.00989 Iteration 1 RMS(Cart)= 0.00043027 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44548 0.00001 0.00027 -0.00007 0.00020 3.44568 R2 1.84159 0.00000 -0.00003 0.00001 -0.00002 1.84158 R3 2.66784 0.00002 -0.00001 0.00003 0.00002 2.66786 R4 2.65960 0.00000 0.00000 0.00001 0.00001 2.65961 R5 2.05289 -0.00001 0.00000 0.00000 -0.00001 2.05288 R6 2.06741 -0.00001 -0.00001 0.00000 -0.00001 2.06740 R7 2.06904 -0.00001 -0.00001 -0.00001 -0.00001 2.06903 R8 2.05444 0.00000 -0.00001 0.00000 -0.00001 2.05443 R9 2.06752 0.00000 -0.00001 0.00000 -0.00001 2.06751 R10 2.06880 0.00000 -0.00001 0.00000 -0.00001 2.06878 R11 2.68549 0.00003 0.00004 0.00002 0.00006 2.68554 R12 2.71152 0.00001 0.00000 0.00001 0.00001 2.71153 R13 2.87490 0.00000 -0.00001 0.00000 0.00000 2.87490 R14 2.87420 0.00000 -0.00001 0.00001 0.00000 2.87420 R15 2.87780 -0.00001 0.00000 -0.00001 -0.00002 2.87779 R16 2.06044 0.00000 -0.00001 0.00000 -0.00001 2.06042 R17 2.05563 0.00000 -0.00001 0.00000 -0.00001 2.05562 R18 2.05909 0.00000 -0.00001 0.00000 0.00000 2.05909 R19 2.05999 0.00000 -0.00001 0.00000 -0.00001 2.05998 R20 2.05893 0.00000 -0.00001 0.00000 -0.00001 2.05892 R21 2.05827 0.00000 -0.00001 0.00000 -0.00001 2.05826 R22 2.06001 0.00000 -0.00001 0.00000 -0.00001 2.06000 R23 2.06181 0.00000 -0.00001 0.00001 0.00000 2.06180 R24 2.05877 -0.00001 0.00000 -0.00001 -0.00001 2.05876 A1 2.83470 0.00000 0.00012 -0.00001 0.00011 2.83481 A2 1.88018 0.00000 0.00006 -0.00014 -0.00009 1.88010 A3 2.27586 -0.00001 -0.00028 -0.00011 -0.00039 2.27547 A4 1.96610 0.00001 0.00001 -0.00002 -0.00001 1.96610 A5 1.87619 0.00000 -0.00001 -0.00002 -0.00003 1.87617 A6 1.92774 0.00000 0.00000 0.00000 0.00000 1.92774 A7 1.93095 0.00000 0.00001 -0.00002 -0.00001 1.93094 A8 1.92244 0.00001 0.00001 0.00002 0.00002 1.92246 A9 1.90036 0.00000 -0.00001 0.00000 -0.00001 1.90035 A10 1.90589 0.00000 -0.00001 0.00003 0.00002 1.90591 A11 1.88070 0.00000 0.00000 0.00000 0.00000 1.88070 A12 1.93111 0.00000 0.00000 -0.00002 -0.00002 1.93110 A13 1.93592 0.00000 0.00000 0.00001 0.00001 1.93593 A14 1.90845 0.00000 0.00000 0.00000 0.00000 1.90845 A15 1.90721 0.00000 0.00000 0.00001 0.00001 1.90722 A16 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A17 1.76142 -0.00001 -0.00004 -0.00005 -0.00008 1.76133 A18 1.91545 -0.00001 0.00000 0.00000 0.00000 1.91545 A19 1.92223 0.00000 0.00001 -0.00002 -0.00001 1.92222 A20 1.78967 0.00000 -0.00001 0.00001 0.00000 1.78967 A21 1.92313 0.00000 0.00000 0.00000 -0.00001 1.92312 A22 1.94067 0.00000 0.00001 0.00000 0.00001 1.94068 A23 1.94665 0.00000 -0.00001 0.00003 0.00002 1.94667 A24 1.93565 0.00000 0.00000 -0.00001 0.00000 1.93565 A25 1.92066 0.00000 0.00000 -0.00001 0.00000 1.92065 A26 1.92856 0.00000 0.00002 0.00001 0.00003 1.92860 A27 1.91897 0.00000 -0.00003 0.00000 -0.00003 1.91894 A28 1.89956 0.00000 0.00002 0.00000 0.00002 1.89958 A29 1.89909 0.00000 0.00000 0.00000 0.00000 1.89910 A30 1.89649 0.00000 -0.00002 -0.00001 -0.00002 1.89647 A31 1.92734 0.00000 -0.00003 0.00002 -0.00001 1.92734 A32 1.91745 0.00000 0.00000 0.00001 0.00001 1.91746 A33 1.92451 0.00000 0.00002 -0.00002 0.00000 1.92451 A34 1.89760 0.00000 0.00000 -0.00001 0.00000 1.89760 A35 1.89705 0.00000 0.00000 0.00000 0.00000 1.89704 A36 1.89936 0.00000 0.00001 0.00000 0.00000 1.89936 A37 1.92282 0.00000 0.00000 0.00001 0.00000 1.92282 A38 1.92069 0.00000 0.00004 -0.00001 0.00002 1.92072 A39 1.93276 0.00000 -0.00003 0.00001 -0.00002 1.93274 A40 1.89523 0.00000 0.00001 -0.00001 0.00000 1.89523 A41 1.89101 0.00000 -0.00002 0.00000 -0.00002 1.89099 A42 1.90058 0.00000 0.00001 0.00001 0.00001 1.90060 D1 0.40608 0.00000 -0.00180 -0.00078 -0.00259 0.40350 D2 -2.09683 0.00000 -0.00146 -0.00030 -0.00175 -2.09858 D3 0.19977 0.00001 0.00187 0.00097 0.00285 0.20262 D4 0.48715 0.00000 0.00045 0.00030 0.00074 0.48790 D5 2.58503 0.00000 0.00045 0.00030 0.00076 2.58579 D6 -1.58580 0.00000 0.00045 0.00032 0.00078 -1.58502 D7 3.11443 -0.00001 0.00005 -0.00012 -0.00008 3.11436 D8 -1.07088 0.00000 0.00005 -0.00012 -0.00006 -1.07094 D9 1.04148 0.00000 0.00005 -0.00010 -0.00004 1.04144 D10 -0.64623 0.00000 -0.00032 -0.00034 -0.00066 -0.64689 D11 -2.73183 0.00000 -0.00032 -0.00033 -0.00065 -2.73248 D12 1.44065 0.00000 -0.00031 -0.00033 -0.00064 1.44001 D13 -3.12508 0.00000 0.00003 0.00020 0.00024 -3.12484 D14 1.07251 0.00000 0.00004 0.00021 0.00025 1.07276 D15 -1.03819 0.00000 0.00004 0.00021 0.00025 -1.03794 D16 1.75065 0.00001 -0.00013 -0.00010 -0.00023 1.75041 D17 1.03204 0.00000 -0.00004 -0.00010 -0.00014 1.03190 D18 3.09894 0.00000 -0.00003 -0.00011 -0.00014 3.09880 D19 -1.12275 0.00000 -0.00003 -0.00012 -0.00015 -1.12290 D20 3.05851 0.00000 -0.00037 -0.00001 -0.00038 3.05812 D21 -1.12643 0.00000 -0.00033 -0.00001 -0.00034 -1.12677 D22 0.96692 0.00000 -0.00036 -0.00001 -0.00036 0.96655 D23 1.08686 0.00000 -0.00037 -0.00001 -0.00038 1.08649 D24 -3.09808 0.00000 -0.00033 0.00000 -0.00034 -3.09841 D25 -1.00472 0.00000 -0.00036 0.00000 -0.00036 -1.00509 D26 -1.08365 0.00000 -0.00037 -0.00001 -0.00039 -1.08404 D27 1.01459 0.00000 -0.00034 -0.00001 -0.00035 1.01425 D28 3.10794 0.00000 -0.00036 -0.00001 -0.00037 3.10757 D29 1.04329 0.00000 -0.00027 0.00008 -0.00019 1.04310 D30 3.13627 0.00000 -0.00028 0.00009 -0.00019 3.13608 D31 -1.05353 0.00000 -0.00026 0.00008 -0.00018 -1.05371 D32 3.09713 0.00000 -0.00025 0.00005 -0.00020 3.09693 D33 -1.09307 0.00000 -0.00027 0.00007 -0.00020 -1.09327 D34 1.00031 0.00000 -0.00025 0.00006 -0.00019 1.00012 D35 -1.00933 0.00000 -0.00026 0.00008 -0.00018 -1.00951 D36 1.08365 0.00000 -0.00027 0.00010 -0.00018 1.08348 D37 -3.10615 0.00000 -0.00025 0.00008 -0.00017 -3.10632 D38 -3.08620 0.00000 -0.00017 0.00012 -0.00005 -3.08625 D39 -0.99694 0.00000 -0.00014 0.00011 -0.00004 -0.99698 D40 1.10531 0.00000 -0.00013 0.00011 -0.00002 1.10529 D41 1.05648 0.00000 -0.00018 0.00014 -0.00004 1.05644 D42 -3.13745 0.00000 -0.00015 0.00012 -0.00003 -3.13747 D43 -1.03520 0.00000 -0.00013 0.00013 -0.00001 -1.03521 D44 -1.11685 0.00000 -0.00018 0.00012 -0.00006 -1.11691 D45 0.97241 0.00000 -0.00016 0.00011 -0.00005 0.97236 D46 3.07465 0.00000 -0.00014 0.00011 -0.00002 3.07463 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001446 0.000006 NO RMS Displacement 0.000430 0.000004 NO Predicted change in Energy=-1.729228D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735902 -0.977505 -0.922437 2 8 0 -2.246946 -0.246591 -0.210251 3 6 0 -2.267722 1.121483 -0.558155 4 6 0 -2.896394 -0.505092 1.011300 5 1 0 -1.723978 1.229185 -1.492434 6 1 0 -3.297807 1.469494 -0.679357 7 1 0 -1.772657 1.722842 0.211291 8 1 0 -2.818595 -1.571285 1.209024 9 1 0 -3.951974 -0.223144 0.954168 10 1 0 -2.425544 0.049473 1.829373 11 8 0 0.159378 -1.083759 -1.292403 12 8 0 0.721668 0.189674 -1.006390 13 6 0 1.551472 0.102127 0.160930 14 6 0 2.663866 -0.911420 -0.062121 15 1 0 3.342317 -0.915598 0.791404 16 1 0 2.250246 -1.909732 -0.186908 17 1 0 3.227852 -0.653244 -0.957967 18 6 0 2.108106 1.512806 0.276983 19 1 0 1.298047 2.233272 0.391200 20 1 0 2.762855 1.582161 1.145071 21 1 0 2.678837 1.767750 -0.614974 22 6 0 0.709011 -0.251525 1.379245 23 1 0 1.329962 -0.262948 2.275136 24 1 0 -0.082400 0.487339 1.514003 25 1 0 0.256701 -1.235794 1.262955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.823376 0.000000 3 C 2.623914 1.411770 0.000000 4 C 2.937727 1.407406 2.346095 0.000000 5 H 2.484084 2.023710 1.086339 3.263580 0.000000 6 H 3.551091 2.066232 1.094018 2.630293 1.787674 7 H 3.106779 2.069134 1.094883 2.620398 1.774470 8 H 3.038636 2.023843 3.267626 1.087159 4.042115 9 H 3.799187 2.064834 2.632840 1.094078 3.613736 10 H 3.388514 2.068723 2.621908 1.094754 3.594205 11 O 0.974521 2.768086 3.360509 3.870354 2.989440 12 O 1.869189 3.104326 3.163168 4.200493 2.701483 13 C 2.751612 3.832409 4.017762 4.568956 3.838287 14 C 3.507554 4.957824 5.357173 5.677484 5.087353 15 H 4.424133 5.717582 6.119113 6.256068 5.956790 16 H 3.213585 4.794927 5.453267 5.467780 5.229881 17 H 3.977154 5.540565 5.788854 6.434776 5.324454 18 C 3.965935 4.722219 4.471964 5.445746 4.230384 19 H 4.021403 4.367888 3.853837 5.047425 3.699852 20 H 4.802893 5.502667 5.331033 6.033376 5.216579 21 H 4.392198 5.337107 4.988921 6.236487 4.521589 22 C 2.812927 3.356219 3.807835 3.632991 4.044561 23 H 3.873352 4.355650 4.784090 4.417918 5.074209 24 H 2.917031 2.863034 3.077598 3.025920 3.504822 25 H 2.414107 3.068731 3.904601 3.246424 4.194208 6 7 8 9 10 6 H 0.000000 7 H 1.784242 0.000000 8 H 3.611366 3.597323 0.000000 9 H 2.441591 3.014656 1.779601 0.000000 10 H 3.011814 2.417564 1.779376 1.780531 0.000000 11 O 4.341319 3.724361 3.919585 4.763502 4.208505 12 O 4.230965 3.170963 4.532384 5.084991 4.238649 13 C 5.107962 3.698525 4.795445 5.569824 4.313134 14 C 6.449130 5.166897 5.666446 6.728737 5.513906 15 H 7.207152 5.784536 6.209764 7.328892 5.939441 16 H 6.514796 5.434879 5.268427 6.527953 5.455904 17 H 6.867886 5.658448 6.488310 7.442522 6.342236 18 C 5.490023 3.886998 5.886655 6.340084 5.010513 19 H 4.780306 3.118033 5.664825 5.823542 4.549995 20 H 6.330312 4.632776 6.410998 6.955897 5.453154 21 H 5.984427 4.527751 6.685648 7.098839 5.914559 22 C 4.822275 3.379485 3.770245 4.680414 3.180983 23 H 5.757311 4.222448 4.478713 5.444757 3.794751 24 H 4.014262 2.465866 3.437689 3.973890 2.404477 25 H 4.870902 3.738693 3.094012 4.339787 3.027735 11 12 13 14 15 11 O 0.000000 12 O 1.421128 0.000000 13 C 2.335900 1.434878 0.000000 14 C 2.795667 2.424084 1.521332 0.000000 15 H 3.808100 3.364742 2.154156 1.090329 0.000000 16 H 2.505210 2.723161 2.157975 1.087787 1.771445 17 H 3.116524 2.644581 2.152386 1.089622 1.772633 18 C 3.605920 2.306498 1.520962 2.510127 2.772193 19 H 3.890216 2.541999 2.158478 3.458330 3.775524 20 H 4.452695 3.276316 2.150926 2.772193 2.588369 21 H 3.864930 2.544413 2.155755 2.735658 3.101364 22 C 2.851738 2.426122 1.522859 2.516834 2.778642 23 H 3.843349 3.367982 2.156899 2.768138 2.583987 24 H 3.225324 2.662237 2.156091 3.461599 3.770818 25 H 2.561726 2.719941 2.163544 2.766855 3.137819 16 17 18 19 20 16 H 0.000000 17 H 1.768900 0.000000 18 C 3.456757 2.733259 0.000000 19 H 4.290149 3.725100 1.090097 0.000000 20 H 3.772301 3.104195 1.089534 1.771420 0.000000 21 H 3.727037 2.506047 1.089182 1.770784 1.771796 22 C 2.752797 3.459551 2.507052 2.738140 2.763244 23 H 3.101691 3.769254 2.784139 3.127515 2.595122 24 H 3.752371 4.285945 2.716637 2.492911 3.070867 25 H 2.555488 3.754943 3.457549 3.725423 3.773006 21 22 23 24 25 21 H 0.000000 22 C 3.454648 0.000000 23 H 3.780997 1.090106 0.000000 24 H 3.714354 1.091060 1.771164 0.000000 25 H 4.291228 1.089446 1.767152 1.774036 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720538 -1.240473 -0.549374 2 8 0 -2.249130 -0.324451 -0.163356 3 6 0 -2.262471 0.843100 -0.956918 4 6 0 -2.928061 -0.157353 1.058087 5 1 0 -1.696121 0.631103 -1.859380 6 1 0 -3.289558 1.119661 -1.212815 7 1 0 -1.786854 1.675030 -0.427344 8 1 0 -2.854278 -1.091714 1.608943 9 1 0 -3.982150 0.078686 0.884339 10 1 0 -2.477803 0.646923 1.648758 11 8 0 0.183609 -1.458243 -0.840556 12 8 0 0.737726 -0.158481 -0.992804 13 6 0 1.538794 0.164302 0.153047 14 6 0 2.657114 -0.854475 0.313996 15 1 0 3.314485 -0.561555 1.133067 16 1 0 2.247461 -1.839316 0.527427 17 1 0 3.242641 -0.911727 -0.603149 18 6 0 2.091306 1.535163 -0.205834 19 1 0 1.278126 2.244072 -0.362353 20 1 0 2.724569 1.901961 0.601335 21 1 0 2.683484 1.476258 -1.118069 22 6 0 0.667063 0.239087 1.399479 23 1 0 1.265920 0.539102 2.259532 24 1 0 -0.127993 0.972458 1.256422 25 1 0 0.218512 -0.730009 1.615233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4115494 0.8178408 0.8047501 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1854486846 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000543 -0.000047 0.000007 Ang= 0.06 deg. 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(RM062X) = -463.816322178 A.U. after 6 cycles NFock= 6 Conv=0.34D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001790 -0.000010243 0.000003175 2 8 -0.000014604 -0.000004694 -0.000007325 3 6 0.000006396 0.000018644 -0.000004808 4 6 0.000002812 -0.000002267 0.000007705 5 1 0.000002697 -0.000002597 0.000000269 6 1 0.000001348 -0.000004445 -0.000002011 7 1 0.000000278 -0.000003372 -0.000002933 8 1 0.000002371 0.000000290 0.000000095 9 1 -0.000000834 -0.000002986 -0.000003432 10 1 -0.000003075 0.000001124 -0.000003607 11 8 0.000000437 -0.000011064 -0.000001501 12 8 0.000003954 0.000019621 -0.000000372 13 6 0.000004101 -0.000007269 0.000005484 14 6 0.000001114 -0.000001117 0.000005588 15 1 -0.000000389 0.000002540 0.000002168 16 1 0.000000927 0.000001453 0.000001729 17 1 -0.000000305 0.000000284 0.000001418 18 6 -0.000000272 0.000000694 0.000000091 19 1 -0.000000411 0.000000567 0.000000320 20 1 -0.000000822 0.000000279 0.000000799 21 1 -0.000000063 0.000000050 0.000000133 22 6 -0.000001493 0.000000721 -0.000004455 23 1 -0.000001841 0.000002044 0.000001340 24 1 -0.000000068 0.000000874 -0.000000788 25 1 -0.000000468 0.000000867 0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019621 RMS 0.000004786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016574 RMS 0.000002951 Search for a local minimum. Step number 18 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -7.55D-08 DEPred=-1.73D-08 R= 4.36D+00 Trust test= 4.36D+00 RLast= 4.79D-03 DXMaxT set to 5.30D-02 ITU= 0 -1 0 -1 0 1 1 1 1 1 1 1 1 -1 0 -1 0 0 Eigenvalues --- 0.00063 0.00260 0.00412 0.00430 0.00453 Eigenvalues --- 0.01185 0.01415 0.01545 0.02528 0.03882 Eigenvalues --- 0.04603 0.05030 0.05655 0.05692 0.05699 Eigenvalues --- 0.05746 0.05757 0.05772 0.06269 0.06755 Eigenvalues --- 0.07762 0.07792 0.08068 0.08125 0.09986 Eigenvalues --- 0.15874 0.15967 0.15996 0.15999 0.16000 Eigenvalues --- 0.16001 0.16004 0.16012 0.16019 0.16027 Eigenvalues --- 0.16042 0.16110 0.16272 0.16365 0.16375 Eigenvalues --- 0.16631 0.17624 0.20219 0.23168 0.29449 Eigenvalues --- 0.29988 0.31429 0.32136 0.33796 0.33849 Eigenvalues --- 0.33892 0.34003 0.34196 0.34321 0.34325 Eigenvalues --- 0.34371 0.34395 0.34458 0.34576 0.34677 Eigenvalues --- 0.34829 0.35220 0.36269 0.38060 0.43085 Eigenvalues --- 0.44172 0.44915 0.51271 0.54803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.23164965D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.29255 -0.00245 -0.80620 0.64591 -0.12981 Iteration 1 RMS(Cart)= 0.00016618 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44568 0.00000 0.00015 0.00006 0.00021 3.44589 R2 1.84158 0.00000 0.00000 0.00000 0.00000 1.84158 R3 2.66786 0.00001 0.00003 0.00000 0.00003 2.66789 R4 2.65961 0.00001 0.00001 0.00000 0.00001 2.65962 R5 2.05288 0.00000 0.00000 0.00000 -0.00001 2.05288 R6 2.06740 0.00000 -0.00001 0.00000 -0.00001 2.06739 R7 2.06903 0.00000 -0.00001 0.00000 -0.00001 2.06902 R8 2.05443 0.00000 0.00000 0.00000 0.00000 2.05443 R9 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R10 2.06878 0.00000 -0.00001 0.00000 -0.00001 2.06878 R11 2.68554 0.00002 0.00006 0.00000 0.00006 2.68560 R12 2.71153 0.00000 0.00002 -0.00001 0.00001 2.71154 R13 2.87490 0.00000 -0.00002 0.00001 0.00000 2.87490 R14 2.87420 0.00000 0.00000 0.00001 0.00000 2.87421 R15 2.87779 0.00000 -0.00001 -0.00001 -0.00002 2.87777 R16 2.06042 0.00000 -0.00001 0.00001 0.00000 2.06042 R17 2.05562 0.00000 -0.00001 0.00000 -0.00001 2.05561 R18 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R21 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R22 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R23 2.06180 0.00000 -0.00001 0.00001 0.00000 2.06180 R24 2.05876 0.00000 -0.00001 0.00000 0.00000 2.05875 A1 2.83481 -0.00001 -0.00002 -0.00004 -0.00006 2.83475 A2 1.88010 0.00000 0.00002 0.00006 0.00008 1.88017 A3 2.27547 0.00000 -0.00012 -0.00014 -0.00026 2.27521 A4 1.96610 0.00001 0.00000 0.00001 0.00001 1.96611 A5 1.87617 0.00000 -0.00001 -0.00001 -0.00002 1.87614 A6 1.92774 0.00000 -0.00002 0.00001 -0.00001 1.92773 A7 1.93094 0.00000 -0.00001 0.00000 -0.00002 1.93092 A8 1.92246 0.00000 0.00003 0.00000 0.00003 1.92249 A9 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A10 1.90591 0.00000 0.00002 0.00000 0.00002 1.90593 A11 1.88070 0.00000 -0.00001 0.00000 -0.00001 1.88069 A12 1.93110 0.00000 0.00001 -0.00001 0.00000 1.93110 A13 1.93593 0.00000 -0.00001 0.00001 0.00000 1.93593 A14 1.90845 0.00000 0.00000 0.00000 0.00000 1.90845 A15 1.90722 0.00000 0.00000 0.00000 0.00000 1.90722 A16 1.90016 0.00000 0.00001 0.00000 0.00001 1.90017 A17 1.76133 0.00000 -0.00005 0.00003 -0.00002 1.76132 A18 1.91545 -0.00001 -0.00002 -0.00002 -0.00004 1.91542 A19 1.92222 0.00000 0.00001 0.00001 0.00002 1.92223 A20 1.78967 0.00000 -0.00002 0.00001 -0.00001 1.78966 A21 1.92312 0.00000 0.00001 -0.00004 -0.00003 1.92310 A22 1.94068 0.00000 -0.00002 0.00001 -0.00001 1.94067 A23 1.94667 0.00000 0.00001 0.00001 0.00002 1.94669 A24 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565 A25 1.92065 0.00000 -0.00001 0.00000 -0.00001 1.92065 A26 1.92860 0.00000 0.00001 0.00001 0.00002 1.92862 A27 1.91894 0.00000 -0.00002 0.00000 -0.00003 1.91891 A28 1.89958 0.00000 0.00003 -0.00001 0.00002 1.89960 A29 1.89910 0.00000 0.00001 0.00000 0.00000 1.89910 A30 1.89647 0.00000 -0.00001 0.00000 -0.00001 1.89646 A31 1.92734 0.00000 -0.00001 0.00001 0.00000 1.92734 A32 1.91746 0.00000 -0.00001 0.00000 0.00000 1.91746 A33 1.92451 0.00000 0.00001 -0.00001 0.00000 1.92451 A34 1.89760 0.00000 0.00000 0.00000 0.00000 1.89759 A35 1.89704 0.00000 0.00000 0.00000 0.00000 1.89705 A36 1.89936 0.00000 0.00000 0.00000 0.00000 1.89936 A37 1.92282 0.00000 0.00001 0.00000 0.00000 1.92282 A38 1.92072 0.00000 0.00000 0.00000 0.00000 1.92072 A39 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A40 1.89523 0.00000 -0.00001 0.00000 -0.00001 1.89522 A41 1.89099 0.00000 0.00000 0.00000 0.00000 1.89099 A42 1.90060 0.00000 0.00000 0.00000 0.00001 1.90060 D1 0.40350 0.00000 -0.00022 -0.00030 -0.00053 0.40297 D2 -2.09858 0.00000 -0.00005 -0.00021 -0.00025 -2.09883 D3 0.20262 0.00000 0.00021 0.00009 0.00031 0.20293 D4 0.48790 0.00000 0.00004 0.00007 0.00011 0.48801 D5 2.58579 0.00000 0.00007 0.00007 0.00013 2.58592 D6 -1.58502 0.00000 0.00006 0.00007 0.00013 -1.58489 D7 3.11436 0.00000 -0.00015 -0.00007 -0.00022 3.11413 D8 -1.07094 0.00000 -0.00013 -0.00007 -0.00021 -1.07115 D9 1.04144 0.00000 -0.00013 -0.00007 -0.00020 1.04124 D10 -0.64689 0.00000 0.00010 0.00011 0.00022 -0.64668 D11 -2.73248 0.00000 0.00010 0.00012 0.00022 -2.73226 D12 1.44001 0.00000 0.00009 0.00012 0.00021 1.44022 D13 -3.12484 0.00000 0.00029 0.00020 0.00049 -3.12436 D14 1.07276 0.00001 0.00028 0.00021 0.00049 1.07324 D15 -1.03794 0.00000 0.00027 0.00021 0.00048 -1.03746 D16 1.75041 0.00000 0.00013 -0.00004 0.00009 1.75050 D17 1.03190 0.00000 0.00004 0.00001 0.00005 1.03195 D18 3.09880 0.00000 0.00001 0.00003 0.00004 3.09884 D19 -1.12290 0.00000 0.00001 0.00002 0.00003 -1.12287 D20 3.05812 0.00000 -0.00024 0.00001 -0.00023 3.05789 D21 -1.12677 0.00000 -0.00021 0.00001 -0.00020 -1.12697 D22 0.96655 0.00000 -0.00023 0.00001 -0.00022 0.96634 D23 1.08649 0.00000 -0.00022 -0.00001 -0.00023 1.08625 D24 -3.09841 0.00000 -0.00019 -0.00001 -0.00020 -3.09861 D25 -1.00509 0.00000 -0.00020 -0.00001 -0.00022 -1.00530 D26 -1.08404 0.00000 -0.00021 -0.00003 -0.00024 -1.08428 D27 1.01425 0.00000 -0.00018 -0.00003 -0.00021 1.01404 D28 3.10757 0.00000 -0.00020 -0.00003 -0.00023 3.10735 D29 1.04310 0.00000 0.00001 -0.00002 -0.00002 1.04308 D30 3.13608 0.00000 0.00000 -0.00002 -0.00002 3.13606 D31 -1.05371 0.00000 0.00000 -0.00002 -0.00002 -1.05373 D32 3.09693 0.00000 0.00000 0.00000 -0.00001 3.09693 D33 -1.09327 0.00000 -0.00001 0.00000 -0.00001 -1.09328 D34 1.00012 0.00000 -0.00001 0.00000 -0.00001 1.00011 D35 -1.00951 0.00000 0.00000 0.00002 0.00002 -1.00949 D36 1.08348 0.00000 -0.00001 0.00002 0.00001 1.08349 D37 -3.10632 0.00000 0.00000 0.00002 0.00001 -3.10631 D38 -3.08625 0.00000 0.00002 -0.00002 0.00000 -3.08625 D39 -0.99698 0.00000 0.00002 -0.00002 -0.00001 -0.99698 D40 1.10529 0.00000 0.00002 -0.00002 0.00000 1.10529 D41 1.05644 0.00000 -0.00001 -0.00001 -0.00002 1.05643 D42 -3.13747 0.00000 -0.00001 -0.00001 -0.00002 -3.13750 D43 -1.03521 0.00000 -0.00001 -0.00001 -0.00001 -1.03522 D44 -1.11691 0.00000 0.00001 -0.00003 -0.00002 -1.11693 D45 0.97236 0.00000 0.00000 -0.00003 -0.00003 0.97233 D46 3.07463 0.00000 0.00001 -0.00003 -0.00002 3.07461 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000535 0.000006 NO RMS Displacement 0.000166 0.000004 NO Predicted change in Energy=-6.139687D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735930 -0.977639 -0.922361 2 8 0 -2.247106 -0.246510 -0.210387 3 6 0 -2.267719 1.121614 -0.558170 4 6 0 -2.896416 -0.505033 1.011241 5 1 0 -1.723896 1.229325 -1.492398 6 1 0 -3.297760 1.469731 -0.679391 7 1 0 -1.772626 1.722830 0.211362 8 1 0 -2.818313 -1.571181 1.209089 9 1 0 -3.952074 -0.223381 0.954134 10 1 0 -2.425666 0.049756 1.829214 11 8 0 0.159362 -1.083911 -1.292294 12 8 0 0.721621 0.189586 -1.006346 13 6 0 1.551472 0.102069 0.160949 14 6 0 2.663929 -0.911401 -0.062134 15 1 0 3.342526 -0.915365 0.791272 16 1 0 2.250410 -1.909776 -0.186724 17 1 0 3.227723 -0.653280 -0.958118 18 6 0 2.108020 1.512784 0.276998 19 1 0 1.297920 2.233200 0.391234 20 1 0 2.762777 1.582173 1.145077 21 1 0 2.678720 1.767767 -0.614967 22 6 0 0.709043 -0.251632 1.379260 23 1 0 1.329999 -0.263040 2.275146 24 1 0 -0.082394 0.487198 1.514039 25 1 0 0.256777 -1.235918 1.262961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.823488 0.000000 3 C 2.624095 1.411787 0.000000 4 C 2.937664 1.407413 2.346122 0.000000 5 H 2.484293 2.023707 1.086337 3.263588 0.000000 6 H 3.551286 2.066234 1.094013 2.630400 1.787687 7 H 3.106863 2.069131 1.094878 2.620321 1.774464 8 H 3.038369 2.023844 3.267645 1.087159 4.042106 9 H 3.799174 2.064839 2.633083 1.094077 3.613953 10 H 3.388496 2.068726 2.621722 1.094749 3.594019 11 O 0.974522 2.768186 3.360655 3.870291 2.989610 12 O 1.869203 3.104363 3.163177 4.200397 2.701455 13 C 2.751643 3.832570 4.017813 4.568947 3.838268 14 C 3.507623 4.958057 5.357271 5.677562 5.087374 15 H 4.424276 5.717926 6.119242 6.256289 5.956801 16 H 3.213762 4.795275 5.453511 5.467927 5.230091 17 H 3.977063 5.540606 5.788790 6.434705 5.324302 18 C 3.965945 4.722265 4.471869 5.445647 4.230212 19 H 4.021388 4.367850 3.853670 5.047254 3.699622 20 H 4.802904 5.502753 5.330952 6.033308 5.216417 21 H 4.392218 5.337111 4.988787 6.236370 4.521375 22 C 2.812914 3.356459 3.807958 3.633040 4.044607 23 H 3.873340 4.355896 4.784195 4.417986 5.074231 24 H 2.917002 2.863206 3.077690 3.025895 3.504846 25 H 2.414085 3.069057 3.904812 3.246564 4.194341 6 7 8 9 10 6 H 0.000000 7 H 1.784246 0.000000 8 H 3.611561 3.597142 0.000000 9 H 2.441958 3.014870 1.779601 0.000000 10 H 3.011640 2.417247 1.779371 1.780531 0.000000 11 O 4.341479 3.724427 3.919298 4.763492 4.208489 12 O 4.230969 3.170949 4.532062 5.085022 4.238557 13 C 5.108006 3.698518 4.795141 5.569926 4.313174 14 C 6.449228 5.166914 5.666242 6.728869 5.514073 15 H 7.207283 5.784561 6.209718 7.329158 5.939765 16 H 6.515058 5.434990 5.268291 6.528115 5.456138 17 H 6.867809 5.658363 6.487980 7.442513 6.342261 18 C 5.489900 3.886881 5.886289 6.340152 5.010402 19 H 4.780104 3.117865 5.664413 5.823580 4.549759 20 H 6.330200 4.632654 6.410640 6.955984 5.453098 21 H 5.984254 4.527618 6.685292 7.098886 5.914418 22 C 4.822406 3.379521 3.769934 4.680549 3.181146 23 H 5.757425 4.222460 4.478415 5.444901 3.794959 24 H 4.014360 2.465895 3.437320 3.974020 2.404498 25 H 4.871140 3.738787 3.093781 4.339935 3.028052 11 12 13 14 15 11 O 0.000000 12 O 1.421160 0.000000 13 C 2.335901 1.434883 0.000000 14 C 2.795695 2.424102 1.521331 0.000000 15 H 3.808174 3.364742 2.154147 1.090327 0.000000 16 H 2.505358 2.723288 2.157987 1.087784 1.771454 17 H 3.116401 2.644484 2.152366 1.089622 1.772635 18 C 3.605936 2.306497 1.520964 2.510123 2.772073 19 H 3.890219 2.541989 2.158481 3.458329 3.775434 20 H 4.452701 3.276314 2.150924 2.772190 2.588238 21 H 3.864971 2.544419 2.155756 2.735650 3.101184 22 C 2.851672 2.426097 1.522850 2.516842 2.778759 23 H 3.843286 3.367964 2.156892 2.768144 2.584119 24 H 3.225265 2.662209 2.156084 3.461603 3.770895 25 H 2.561625 2.719907 2.163532 2.766870 3.138007 16 17 18 19 20 16 H 0.000000 17 H 1.768891 0.000000 18 C 3.456766 2.733327 0.000000 19 H 4.290165 3.725138 1.090097 0.000000 20 H 3.772256 3.104327 1.089533 1.771418 0.000000 21 H 3.727085 2.506117 1.089182 1.770784 1.771797 22 C 2.752736 3.459538 2.507047 2.738131 2.763242 23 H 3.101563 3.769302 2.784145 3.127517 2.595133 24 H 3.752339 4.285922 2.716618 2.492887 3.070847 25 H 2.555433 3.754887 3.457541 3.725408 3.773005 21 22 23 24 25 21 H 0.000000 22 C 3.454640 0.000000 23 H 3.781002 1.090105 0.000000 24 H 3.714334 1.091058 1.771156 0.000000 25 H 4.291217 1.089445 1.767150 1.774036 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720532 -1.240218 -0.550050 2 8 0 -2.249262 -0.324361 -0.163657 3 6 0 -2.262500 0.843799 -0.956354 4 6 0 -2.928021 -0.158074 1.058000 5 1 0 -1.696096 0.632434 -1.858927 6 1 0 -3.289559 1.120595 -1.212088 7 1 0 -1.786861 1.675289 -0.426120 8 1 0 -2.853896 -1.092706 1.608350 9 1 0 -3.982201 0.077781 0.884563 10 1 0 -2.477863 0.646003 1.649011 11 8 0 0.183622 -1.457781 -0.841366 12 8 0 0.737670 -0.157868 -0.992864 13 6 0 1.538816 0.164206 0.153139 14 6 0 2.657231 -0.854585 0.313329 15 1 0 3.314770 -0.562021 1.132390 16 1 0 2.247706 -1.839567 0.526338 17 1 0 3.242541 -0.911321 -0.603987 18 6 0 2.091195 1.535349 -0.204880 19 1 0 1.277949 2.244297 -0.360874 20 1 0 2.724482 1.901663 0.602488 21 1 0 2.683313 1.477089 -1.117195 22 6 0 0.667154 0.238106 1.399661 23 1 0 1.266039 0.537586 2.259881 24 1 0 -0.127951 0.971524 1.257142 25 1 0 0.218680 -0.731161 1.614793 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4115310 0.8178262 0.8047352 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1821008327 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000323 -0.000010 -0.000009 Ang= -0.04 deg. 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(RM062X) = -463.816322144 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002387 -0.000006937 0.000000524 2 8 -0.000005225 -0.000000637 -0.000002020 3 6 0.000005524 0.000002037 -0.000002254 4 6 0.000001498 -0.000000858 -0.000000760 5 1 0.000000836 -0.000001077 -0.000001921 6 1 -0.000000319 -0.000001533 -0.000002811 7 1 0.000000994 -0.000000912 -0.000001727 8 1 0.000000998 -0.000000252 -0.000000106 9 1 -0.000001393 -0.000001303 -0.000002252 10 1 -0.000001749 0.000001335 -0.000001685 11 8 0.000005336 0.000005363 0.000001271 12 8 0.000000498 -0.000001399 -0.000000951 13 6 -0.000001441 -0.000000732 0.000001898 14 6 -0.000000536 0.000002440 0.000001320 15 1 -0.000000042 0.000000501 0.000003186 16 1 -0.000000181 -0.000000204 0.000002361 17 1 0.000001415 0.000000222 0.000002205 18 6 -0.000000432 -0.000000480 0.000000072 19 1 -0.000000436 0.000000348 -0.000000094 20 1 -0.000000278 0.000000838 0.000000988 21 1 0.000000546 0.000000258 -0.000000031 22 6 0.000000235 -0.000000467 0.000000489 23 1 -0.000001372 0.000001540 0.000002387 24 1 -0.000001336 0.000001669 -0.000001157 25 1 -0.000000750 0.000000240 0.000001069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006937 RMS 0.000001958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010946 RMS 0.000001554 Search for a local minimum. Step number 19 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= 3.38D-08 DEPred=-6.14D-09 R=-5.51D+00 Trust test=-5.51D+00 RLast= 1.43D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 1 1 1 1 1 1 1 1 -1 0 -1 0 0 Eigenvalues --- 0.00060 0.00292 0.00407 0.00427 0.00466 Eigenvalues --- 0.00778 0.01362 0.01504 0.02546 0.03951 Eigenvalues --- 0.04596 0.05045 0.05651 0.05694 0.05701 Eigenvalues --- 0.05746 0.05760 0.05770 0.06260 0.07004 Eigenvalues --- 0.07759 0.07794 0.08054 0.08124 0.09843 Eigenvalues --- 0.15674 0.15972 0.15996 0.16000 0.16000 Eigenvalues --- 0.16003 0.16004 0.16014 0.16019 0.16043 Eigenvalues --- 0.16103 0.16109 0.16264 0.16363 0.16416 Eigenvalues --- 0.16722 0.17532 0.20154 0.22437 0.29114 Eigenvalues --- 0.30092 0.31055 0.32138 0.33780 0.33841 Eigenvalues --- 0.33891 0.33983 0.34120 0.34307 0.34330 Eigenvalues --- 0.34376 0.34401 0.34468 0.34604 0.34683 Eigenvalues --- 0.34829 0.35309 0.35388 0.37926 0.42642 Eigenvalues --- 0.44144 0.44233 0.51250 0.56026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.68113885D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.46187 -0.32057 -0.39533 0.39186 -0.13784 Iteration 1 RMS(Cart)= 0.00010594 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44589 0.00000 0.00006 -0.00001 0.00005 3.44594 R2 1.84158 0.00000 0.00000 0.00000 0.00001 1.84159 R3 2.66789 0.00000 0.00002 0.00000 0.00002 2.66791 R4 2.65962 0.00000 0.00000 0.00000 0.00001 2.65963 R5 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R6 2.06739 0.00000 0.00000 0.00000 0.00000 2.06738 R7 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R8 2.05443 0.00000 0.00000 0.00000 0.00000 2.05443 R9 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R10 2.06878 0.00000 0.00000 0.00000 0.00000 2.06877 R11 2.68560 0.00000 0.00002 -0.00001 0.00001 2.68561 R12 2.71154 0.00000 0.00000 0.00000 0.00000 2.71154 R13 2.87490 0.00000 0.00000 -0.00001 -0.00001 2.87489 R14 2.87421 0.00000 0.00001 -0.00001 0.00000 2.87421 R15 2.87777 0.00000 -0.00001 0.00001 0.00000 2.87777 R16 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R17 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R18 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R21 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R22 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R23 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R24 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 A1 2.83475 -0.00001 -0.00003 -0.00003 -0.00006 2.83468 A2 1.88017 0.00000 -0.00003 -0.00002 -0.00004 1.88013 A3 2.27521 0.00000 -0.00005 -0.00004 -0.00009 2.27512 A4 1.96611 0.00000 0.00000 0.00001 0.00001 1.96611 A5 1.87614 0.00000 -0.00001 0.00001 0.00000 1.87614 A6 1.92773 0.00000 0.00000 -0.00001 -0.00001 1.92772 A7 1.93092 0.00000 -0.00001 0.00000 -0.00001 1.93091 A8 1.92249 0.00000 0.00001 0.00000 0.00001 1.92250 A9 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A10 1.90593 0.00000 0.00001 0.00000 0.00001 1.90594 A11 1.88069 0.00000 0.00000 0.00000 0.00000 1.88069 A12 1.93110 0.00000 -0.00001 0.00001 0.00001 1.93110 A13 1.93593 0.00000 0.00001 -0.00001 0.00000 1.93593 A14 1.90845 0.00000 0.00000 0.00000 0.00000 1.90845 A15 1.90722 0.00000 0.00000 0.00000 0.00000 1.90721 A16 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A17 1.76132 0.00000 0.00000 0.00000 0.00000 1.76132 A18 1.91542 0.00000 -0.00002 0.00001 -0.00001 1.91541 A19 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A20 1.78966 0.00000 0.00000 -0.00001 -0.00001 1.78966 A21 1.92310 0.00000 -0.00002 0.00002 0.00001 1.92310 A22 1.94067 0.00000 0.00000 -0.00002 -0.00001 1.94066 A23 1.94669 0.00000 0.00001 0.00000 0.00001 1.94670 A24 1.93565 0.00000 0.00000 0.00001 0.00000 1.93565 A25 1.92065 0.00000 0.00000 0.00000 0.00000 1.92064 A26 1.92862 0.00000 0.00001 -0.00001 0.00000 1.92861 A27 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A28 1.89960 0.00000 0.00000 0.00000 0.00000 1.89960 A29 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A30 1.89646 0.00000 0.00000 0.00001 0.00000 1.89646 A31 1.92734 0.00000 0.00001 -0.00001 0.00000 1.92734 A32 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A33 1.92451 0.00000 -0.00001 0.00001 0.00000 1.92451 A34 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A35 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A36 1.89936 0.00000 0.00000 0.00000 0.00000 1.89936 A37 1.92282 0.00000 0.00000 0.00001 0.00001 1.92283 A38 1.92072 0.00000 0.00000 -0.00001 -0.00002 1.92070 A39 1.93274 0.00000 0.00000 0.00001 0.00001 1.93274 A40 1.89522 0.00000 0.00000 0.00000 -0.00001 1.89522 A41 1.89099 0.00000 0.00000 0.00000 0.00000 1.89099 A42 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 D1 0.40297 0.00000 0.00000 -0.00015 -0.00015 0.40282 D2 -2.09883 0.00000 0.00014 -0.00008 0.00006 -2.09877 D3 0.20293 0.00000 -0.00003 0.00012 0.00008 0.20301 D4 0.48801 0.00000 0.00002 0.00009 0.00012 0.48813 D5 2.58592 0.00000 0.00003 0.00009 0.00012 2.58604 D6 -1.58489 0.00000 0.00004 0.00009 0.00013 -1.58476 D7 3.11413 0.00000 -0.00011 0.00001 -0.00009 3.11404 D8 -1.07115 0.00000 -0.00010 0.00001 -0.00009 -1.07123 D9 1.04124 0.00000 -0.00009 0.00001 -0.00008 1.04116 D10 -0.64668 0.00000 0.00007 0.00000 0.00008 -0.64660 D11 -2.73226 0.00000 0.00008 0.00000 0.00008 -2.73219 D12 1.44022 0.00000 0.00008 0.00000 0.00007 1.44029 D13 -3.12436 0.00000 0.00023 0.00009 0.00032 -3.12404 D14 1.07324 0.00000 0.00023 0.00009 0.00032 1.07356 D15 -1.03746 0.00000 0.00023 0.00008 0.00031 -1.03715 D16 1.75050 -0.00001 0.00002 -0.00002 0.00000 1.75050 D17 1.03195 0.00000 -0.00002 -0.00002 -0.00004 1.03191 D18 3.09884 0.00000 -0.00002 -0.00004 -0.00006 3.09878 D19 -1.12287 0.00000 -0.00002 -0.00003 -0.00006 -1.12293 D20 3.05789 0.00000 -0.00003 0.00003 0.00000 3.05789 D21 -1.12697 0.00000 -0.00002 0.00003 0.00001 -1.12697 D22 0.96634 0.00000 -0.00003 0.00003 0.00000 0.96634 D23 1.08625 0.00000 -0.00003 0.00005 0.00002 1.08627 D24 -3.09861 0.00000 -0.00003 0.00005 0.00002 -3.09859 D25 -1.00530 0.00000 -0.00003 0.00005 0.00002 -1.00528 D26 -1.08428 0.00000 -0.00004 0.00006 0.00001 -1.08427 D27 1.01404 0.00000 -0.00004 0.00005 0.00002 1.01406 D28 3.10735 0.00000 -0.00004 0.00005 0.00001 3.10736 D29 1.04308 0.00000 0.00003 0.00004 0.00007 1.04315 D30 3.13606 0.00000 0.00003 0.00004 0.00007 3.13613 D31 -1.05373 0.00000 0.00003 0.00004 0.00007 -1.05367 D32 3.09693 0.00000 0.00003 0.00003 0.00006 3.09698 D33 -1.09328 0.00000 0.00003 0.00002 0.00006 -1.09322 D34 1.00011 0.00000 0.00003 0.00003 0.00006 1.00016 D35 -1.00949 0.00000 0.00005 0.00002 0.00007 -1.00943 D36 1.08349 0.00000 0.00005 0.00001 0.00007 1.08355 D37 -3.10631 0.00000 0.00005 0.00002 0.00006 -3.10625 D38 -3.08625 0.00000 0.00002 0.00002 0.00004 -3.08621 D39 -0.99698 0.00000 0.00002 0.00001 0.00003 -0.99695 D40 1.10529 0.00000 0.00002 0.00001 0.00003 1.10532 D41 1.05643 0.00000 0.00003 0.00001 0.00003 1.05646 D42 -3.13750 0.00000 0.00002 0.00000 0.00002 -3.13747 D43 -1.03522 0.00000 0.00002 0.00000 0.00002 -1.03520 D44 -1.11693 0.00000 0.00002 0.00002 0.00004 -1.11689 D45 0.97233 0.00000 0.00001 0.00002 0.00003 0.97236 D46 3.07461 0.00000 0.00001 0.00001 0.00002 3.07463 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000512 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-1.928260D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735941 -0.977691 -0.922408 2 8 0 -2.247148 -0.246532 -0.210464 3 6 0 -2.267631 1.121615 -0.558197 4 6 0 -2.896322 -0.505026 1.011245 5 1 0 -1.723842 1.229300 -1.492448 6 1 0 -3.297644 1.469838 -0.679347 7 1 0 -1.772426 1.722739 0.211333 8 1 0 -2.818042 -1.571142 1.209197 9 1 0 -3.952029 -0.223538 0.954202 10 1 0 -2.425587 0.049914 1.829122 11 8 0 0.159363 -1.083911 -1.292335 12 8 0 0.721563 0.189605 -1.006338 13 6 0 1.551406 0.102069 0.160964 14 6 0 2.663864 -0.911389 -0.062135 15 1 0 3.342454 -0.915371 0.791277 16 1 0 2.250344 -1.909760 -0.186753 17 1 0 3.227662 -0.653243 -0.958109 18 6 0 2.107964 1.512780 0.277022 19 1 0 1.297875 2.233196 0.391327 20 1 0 2.762774 1.582139 1.145063 21 1 0 2.678613 1.767786 -0.614971 22 6 0 0.708973 -0.251639 1.379269 23 1 0 1.329909 -0.263023 2.275172 24 1 0 -0.082473 0.487185 1.514023 25 1 0 0.256720 -1.235932 1.262978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.823514 0.000000 3 C 2.624083 1.411795 0.000000 4 C 2.937631 1.407416 2.346138 0.000000 5 H 2.484292 2.023713 1.086336 3.263599 0.000000 6 H 3.551310 2.066233 1.094013 2.630447 1.787692 7 H 3.106766 2.069131 1.094876 2.620293 1.774461 8 H 3.038267 2.023845 3.267657 1.087160 4.042108 9 H 3.799162 2.064847 2.633246 1.094077 3.614090 10 H 3.388479 2.068727 2.621600 1.094747 3.593914 11 O 0.974525 2.768203 3.360596 3.870246 2.989557 12 O 1.869209 3.104332 3.163029 4.200268 2.701347 13 C 2.751643 3.832558 4.017675 4.568789 3.838186 14 C 3.507584 4.958032 5.357129 5.677407 5.087270 15 H 4.424241 5.717909 6.119105 6.256125 5.956708 16 H 3.213696 4.795240 5.453376 5.467784 5.229981 17 H 3.977021 5.540572 5.788635 6.434556 5.324179 18 C 3.965965 4.722269 4.471737 5.445504 4.230145 19 H 4.021456 4.367882 3.853575 5.047123 3.699620 20 H 4.802934 5.502800 5.330867 6.033203 5.216386 21 H 4.392191 5.337061 4.988595 6.236197 4.521232 22 C 2.812943 3.356476 3.807857 3.632878 4.044568 23 H 3.873371 4.355915 4.784088 4.417817 5.074188 24 H 2.917033 2.863218 3.077582 3.025726 3.504810 25 H 2.414120 3.069087 3.904747 3.246424 4.194325 6 7 8 9 10 6 H 0.000000 7 H 1.784253 0.000000 8 H 3.611673 3.597040 0.000000 9 H 2.442176 3.015048 1.779603 0.000000 10 H 3.011492 2.417064 1.779368 1.780530 0.000000 11 O 4.341461 3.724260 3.919184 4.763477 4.208446 12 O 4.230832 3.170679 4.531846 5.084964 4.238384 13 C 5.107857 3.698239 4.794842 5.569833 4.312997 14 C 6.449091 5.166632 5.665939 6.728754 5.513934 15 H 7.207140 5.784286 6.209381 7.329029 5.939629 16 H 6.514945 5.434722 5.268005 6.527983 5.456043 17 H 6.867664 5.658071 6.487704 7.442415 6.342106 18 C 5.489725 3.886622 5.886006 6.340102 5.010197 19 H 4.779943 3.117646 5.664157 5.823561 4.549521 20 H 6.330067 4.632457 6.410367 6.955966 5.452956 21 H 5.984025 4.527312 6.685002 7.098808 5.914180 22 C 4.822278 3.379287 3.769595 4.680428 3.181001 23 H 5.757277 4.222223 4.478055 5.444758 3.794818 24 H 4.014200 2.465672 3.437000 3.973914 2.404304 25 H 4.871069 3.738599 3.093448 4.339798 3.027984 11 12 13 14 15 11 O 0.000000 12 O 1.421164 0.000000 13 C 2.335896 1.434886 0.000000 14 C 2.795654 2.424096 1.521326 0.000000 15 H 3.808138 3.364738 2.154143 1.090327 0.000000 16 H 2.505303 2.723275 2.157980 1.087784 1.771456 17 H 3.116351 2.644476 2.152361 1.089622 1.772637 18 C 3.605930 2.306493 1.520964 2.510109 2.772065 19 H 3.890261 2.542020 2.158483 3.458319 3.775412 20 H 4.452693 3.276311 2.150923 2.772146 2.588194 21 H 3.864921 2.544379 2.155756 2.735658 3.101218 22 C 2.851704 2.426103 1.522849 2.516847 2.778758 23 H 3.843324 3.367976 2.156902 2.768180 2.584151 24 H 3.225286 2.662188 2.156071 3.461596 3.770895 25 H 2.561682 2.719931 2.163537 2.766875 3.137996 16 17 18 19 20 16 H 0.000000 17 H 1.768891 0.000000 18 C 3.456753 2.733300 0.000000 19 H 4.290159 3.725129 1.090096 0.000000 20 H 3.772224 3.104253 1.089533 1.771418 0.000000 21 H 3.727081 2.506108 1.089183 1.770785 1.771798 22 C 2.752747 3.459540 2.507050 2.738109 2.763275 23 H 3.101615 3.769329 2.784142 3.127460 2.595163 24 H 3.752335 4.285908 2.716621 2.492861 3.070909 25 H 2.555446 3.754897 3.457547 3.725403 3.773027 21 22 23 24 25 21 H 0.000000 22 C 3.454642 0.000000 23 H 3.781020 1.090107 0.000000 24 H 3.714316 1.091057 1.771153 0.000000 25 H 4.291221 1.089444 1.767151 1.774037 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720539 -1.240468 -0.549633 2 8 0 -2.249291 -0.324449 -0.163590 3 6 0 -2.262397 0.843475 -0.956652 4 6 0 -2.927910 -0.157676 1.058082 5 1 0 -1.696032 0.631760 -1.859167 6 1 0 -3.289429 1.120311 -1.212447 7 1 0 -1.786638 1.675060 -0.426678 8 1 0 -2.853613 -1.092050 1.608848 9 1 0 -3.982139 0.077992 0.884682 10 1 0 -2.477756 0.646713 1.648668 11 8 0 0.183624 -1.458086 -0.840889 12 8 0 0.737620 -0.158195 -0.992805 13 6 0 1.538765 0.164258 0.153095 14 6 0 2.657176 -0.854479 0.313616 15 1 0 3.314714 -0.561649 1.132583 16 1 0 2.247647 -1.839390 0.526942 17 1 0 3.242486 -0.911511 -0.603683 18 6 0 2.091160 1.535271 -0.205394 19 1 0 1.277927 2.244194 -0.361566 20 1 0 2.724507 1.901823 0.601819 21 1 0 2.683223 1.476702 -1.117727 22 6 0 0.667107 0.238588 1.399593 23 1 0 1.265976 0.538392 2.259713 24 1 0 -0.128003 0.971947 1.256800 25 1 0 0.218640 -0.730605 1.615075 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4114953 0.8178604 0.8047659 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1854852385 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000172 0.000000 0.000002 Ang= 0.02 deg. 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(RM062X) = -463.816322167 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000803 -0.000005995 -0.000000762 2 8 -0.000000353 0.000002327 -0.000000380 3 6 0.000002050 -0.000004488 -0.000000447 4 6 0.000000146 -0.000000145 -0.000003531 5 1 0.000000111 -0.000001109 -0.000002424 6 1 -0.000000314 -0.000000110 -0.000002738 7 1 0.000000665 0.000000002 -0.000001898 8 1 0.000000184 -0.000000165 -0.000000588 9 1 -0.000000826 -0.000000452 -0.000002555 10 1 -0.000001207 0.000000837 -0.000000909 11 8 0.000002038 0.000007272 0.000002786 12 8 0.000000382 -0.000005790 0.000000890 13 6 0.000000984 0.000002003 -0.000000791 14 6 0.000000440 0.000000252 0.000001478 15 1 -0.000000098 0.000000438 0.000003020 16 1 0.000000554 -0.000000407 0.000002498 17 1 0.000001387 -0.000000072 0.000002581 18 6 -0.000000533 0.000000472 0.000000963 19 1 -0.000000675 0.000000920 -0.000000247 20 1 -0.000000459 0.000001075 0.000001268 21 1 0.000000141 -0.000000215 0.000000618 22 6 -0.000000579 0.000000899 0.000000036 23 1 -0.000000930 0.000001315 0.000000841 24 1 -0.000001490 0.000001201 -0.000000429 25 1 -0.000000816 -0.000000067 0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007272 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005430 RMS 0.000000923 Search for a local minimum. Step number 20 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.33D-08 DEPred=-1.93D-09 R= 1.21D+01 Trust test= 1.21D+01 RLast= 7.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 1 1 1 1 1 1 1 1 -1 0 -1 0 0 Eigenvalues --- 0.00057 0.00277 0.00376 0.00434 0.00441 Eigenvalues --- 0.00670 0.01392 0.01616 0.02532 0.03945 Eigenvalues --- 0.04608 0.05052 0.05658 0.05696 0.05714 Eigenvalues --- 0.05742 0.05751 0.05762 0.06342 0.06933 Eigenvalues --- 0.07764 0.07797 0.08091 0.08150 0.09855 Eigenvalues --- 0.15616 0.15986 0.15995 0.15999 0.16001 Eigenvalues --- 0.16004 0.16005 0.16019 0.16025 0.16045 Eigenvalues --- 0.16115 0.16166 0.16269 0.16419 0.16525 Eigenvalues --- 0.16780 0.17391 0.19517 0.20664 0.29153 Eigenvalues --- 0.30133 0.31247 0.32217 0.33798 0.33839 Eigenvalues --- 0.33896 0.34003 0.34261 0.34325 0.34352 Eigenvalues --- 0.34385 0.34397 0.34480 0.34620 0.34685 Eigenvalues --- 0.34834 0.35299 0.36702 0.37845 0.43540 Eigenvalues --- 0.44218 0.45475 0.51134 0.55705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.18056743D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.24103 -0.15833 -0.17175 0.10660 -0.01755 Iteration 1 RMS(Cart)= 0.00006130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44594 0.00000 0.00001 0.00000 0.00001 3.44596 R2 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R3 2.66791 0.00000 0.00000 0.00000 0.00000 2.66791 R4 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R5 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R6 2.06738 0.00000 0.00000 0.00000 0.00000 2.06739 R7 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R8 2.05443 0.00000 0.00000 0.00000 0.00000 2.05444 R9 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R10 2.06877 0.00000 0.00000 0.00000 0.00000 2.06877 R11 2.68561 0.00000 0.00000 -0.00001 0.00000 2.68560 R12 2.71154 0.00000 0.00000 0.00000 0.00000 2.71154 R13 2.87489 0.00000 0.00000 0.00000 0.00000 2.87489 R14 2.87421 0.00000 0.00000 0.00000 0.00000 2.87421 R15 2.87777 0.00000 0.00000 0.00000 0.00000 2.87777 R16 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R17 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R18 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R21 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R22 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R23 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R24 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 A1 2.83468 -0.00001 -0.00003 -0.00002 -0.00004 2.83464 A2 1.88013 0.00000 0.00001 -0.00002 -0.00001 1.88012 A3 2.27512 0.00000 -0.00002 -0.00001 -0.00003 2.27509 A4 1.96611 0.00000 0.00000 0.00000 0.00000 1.96612 A5 1.87614 0.00000 0.00000 0.00000 0.00000 1.87614 A6 1.92772 0.00000 0.00000 0.00001 0.00000 1.92772 A7 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A8 1.92250 0.00000 0.00000 0.00000 0.00000 1.92250 A9 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A10 1.90594 0.00000 0.00000 0.00000 0.00000 1.90595 A11 1.88069 0.00000 0.00000 0.00000 0.00000 1.88068 A12 1.93110 0.00000 0.00000 -0.00001 0.00000 1.93110 A13 1.93593 0.00000 0.00000 0.00001 0.00000 1.93594 A14 1.90845 0.00000 0.00000 0.00000 0.00000 1.90845 A15 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A16 1.90017 0.00000 0.00000 0.00000 0.00000 1.90017 A17 1.76132 0.00000 0.00000 0.00001 0.00002 1.76134 A18 1.91541 0.00000 0.00000 0.00001 0.00000 1.91541 A19 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A20 1.78966 0.00000 0.00000 0.00001 0.00001 1.78966 A21 1.92310 0.00000 0.00000 -0.00001 -0.00001 1.92309 A22 1.94066 0.00000 0.00000 0.00001 0.00000 1.94066 A23 1.94670 0.00000 0.00000 0.00000 0.00000 1.94670 A24 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565 A25 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A26 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A27 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A28 1.89960 0.00000 0.00000 0.00000 0.00000 1.89960 A29 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A30 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A31 1.92734 0.00000 0.00000 0.00000 0.00001 1.92735 A32 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A33 1.92451 0.00000 0.00000 -0.00001 0.00000 1.92450 A34 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A35 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A36 1.89936 0.00000 0.00000 0.00000 0.00000 1.89936 A37 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A38 1.92070 0.00000 -0.00001 0.00000 0.00000 1.92070 A39 1.93274 0.00000 0.00000 0.00000 0.00000 1.93275 A40 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A41 1.89099 0.00000 0.00000 0.00000 0.00000 1.89099 A42 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 D1 0.40282 0.00000 0.00006 -0.00012 -0.00006 0.40276 D2 -2.09877 0.00000 0.00008 -0.00007 0.00001 -2.09877 D3 0.20301 0.00000 -0.00012 0.00011 -0.00001 0.20300 D4 0.48813 0.00000 -0.00001 0.00009 0.00008 0.48821 D5 2.58604 0.00000 -0.00001 0.00009 0.00008 2.58612 D6 -1.58476 0.00000 -0.00001 0.00009 0.00008 -1.58468 D7 3.11404 0.00000 -0.00003 0.00004 0.00001 3.11406 D8 -1.07123 0.00000 -0.00003 0.00004 0.00001 -1.07122 D9 1.04116 0.00000 -0.00003 0.00005 0.00002 1.04117 D10 -0.64660 0.00000 0.00008 -0.00002 0.00005 -0.64654 D11 -2.73219 0.00000 0.00008 -0.00002 0.00006 -2.73213 D12 1.44029 0.00000 0.00007 -0.00002 0.00005 1.44035 D13 -3.12404 0.00000 0.00009 0.00004 0.00013 -3.12391 D14 1.07356 0.00000 0.00009 0.00004 0.00013 1.07369 D15 -1.03715 0.00000 0.00009 0.00004 0.00013 -1.03702 D16 1.75050 0.00000 0.00002 -0.00002 0.00000 1.75051 D17 1.03191 0.00000 0.00001 0.00001 0.00002 1.03193 D18 3.09878 0.00000 0.00000 0.00003 0.00003 3.09881 D19 -1.12293 0.00000 0.00000 0.00002 0.00003 -1.12290 D20 3.05789 0.00000 0.00001 0.00004 0.00005 3.05795 D21 -1.12697 0.00000 0.00001 0.00004 0.00005 -1.12692 D22 0.96634 0.00000 0.00001 0.00004 0.00005 0.96639 D23 1.08627 0.00000 0.00001 0.00003 0.00004 1.08631 D24 -3.09859 0.00000 0.00001 0.00003 0.00004 -3.09855 D25 -1.00528 0.00000 0.00001 0.00003 0.00004 -1.00524 D26 -1.08427 0.00000 0.00001 0.00003 0.00004 -1.08423 D27 1.01406 0.00000 0.00001 0.00002 0.00003 1.01409 D28 3.10736 0.00000 0.00001 0.00003 0.00004 3.10740 D29 1.04315 0.00000 0.00002 0.00000 0.00002 1.04317 D30 3.13613 0.00000 0.00002 0.00000 0.00002 3.13616 D31 -1.05367 0.00000 0.00002 0.00000 0.00002 -1.05364 D32 3.09698 0.00000 0.00002 0.00000 0.00003 3.09701 D33 -1.09322 0.00000 0.00002 0.00001 0.00003 -1.09319 D34 1.00016 0.00000 0.00002 0.00000 0.00003 1.00019 D35 -1.00943 0.00000 0.00003 0.00001 0.00003 -1.00939 D36 1.08355 0.00000 0.00002 0.00001 0.00003 1.08359 D37 -3.10625 0.00000 0.00002 0.00001 0.00003 -3.10621 D38 -3.08621 0.00000 0.00001 0.00000 0.00001 -3.08620 D39 -0.99695 0.00000 0.00001 0.00000 0.00001 -0.99695 D40 1.10532 0.00000 0.00001 0.00000 0.00001 1.10532 D41 1.05646 0.00000 0.00001 0.00001 0.00001 1.05647 D42 -3.13747 0.00000 0.00000 0.00001 0.00001 -3.13746 D43 -1.03520 0.00000 0.00000 0.00001 0.00001 -1.03519 D44 -1.11689 0.00000 0.00001 0.00000 0.00001 -1.11689 D45 0.97236 0.00000 0.00001 0.00000 0.00001 0.97237 D46 3.07463 0.00000 0.00000 0.00000 0.00001 3.07464 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-5.352793D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735965 -0.977747 -0.922402 2 8 0 -2.247163 -0.246531 -0.210478 3 6 0 -2.267555 1.121625 -0.558181 4 6 0 -2.896314 -0.505009 1.011246 5 1 0 -1.723802 1.229286 -1.492454 6 1 0 -3.297547 1.469933 -0.679277 7 1 0 -1.772266 1.722693 0.211339 8 1 0 -2.817990 -1.571117 1.209230 9 1 0 -3.952032 -0.223563 0.954201 10 1 0 -2.425593 0.049974 1.829102 11 8 0 0.159346 -1.083954 -1.292320 12 8 0 0.721540 0.189566 -1.006347 13 6 0 1.551386 0.102061 0.160955 14 6 0 2.663870 -0.911373 -0.062132 15 1 0 3.342428 -0.915365 0.791306 16 1 0 2.250372 -1.909749 -0.186789 17 1 0 3.227698 -0.653195 -0.958079 18 6 0 2.107905 1.512789 0.277014 19 1 0 1.297800 2.233185 0.391340 20 1 0 2.762730 1.582160 1.145044 21 1 0 2.678530 1.767814 -0.614988 22 6 0 0.708948 -0.251663 1.379250 23 1 0 1.329872 -0.263019 2.275161 24 1 0 -0.082523 0.487139 1.513985 25 1 0 0.256725 -1.235972 1.262961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.823521 0.000000 3 C 2.624079 1.411795 0.000000 4 C 2.937615 1.407415 2.346141 0.000000 5 H 2.484306 2.023711 1.086336 3.263599 0.000000 6 H 3.551330 2.066236 1.094013 2.630448 1.787692 7 H 3.106712 2.069130 1.094876 2.620303 1.774460 8 H 3.038218 2.023843 3.267657 1.087161 4.042104 9 H 3.799147 2.064845 2.633305 1.094078 3.614126 10 H 3.388485 2.068729 2.621551 1.094748 3.593887 11 O 0.974526 2.768202 3.360564 3.870226 2.989546 12 O 1.869222 3.104317 3.162954 4.200236 2.701299 13 C 2.751658 3.832551 4.017584 4.568759 3.838131 14 C 3.507613 4.958050 5.357061 5.677404 5.087230 15 H 4.424249 5.717905 6.119016 6.256090 5.956658 16 H 3.213716 4.795276 5.453332 5.467811 5.229949 17 H 3.977089 5.540612 5.788585 6.434572 5.324157 18 C 3.965976 4.722231 4.471601 5.445439 4.230055 19 H 4.021468 4.367830 3.853429 5.047037 3.699536 20 H 4.802950 5.502779 5.330744 6.033155 5.216309 21 H 4.392196 5.337008 4.988441 6.236124 4.521115 22 C 2.812930 3.356464 3.807772 3.632839 4.044523 23 H 3.873362 4.355898 4.783989 4.417769 5.074133 24 H 2.916995 2.863164 3.077468 3.025644 3.504747 25 H 2.414110 3.069115 3.904717 3.246433 4.194317 6 7 8 9 10 6 H 0.000000 7 H 1.784255 0.000000 8 H 3.611706 3.597013 0.000000 9 H 2.442239 3.015151 1.779605 0.000000 10 H 3.011404 2.417019 1.779368 1.780530 0.000000 11 O 4.341460 3.724162 3.919134 4.763461 4.208441 12 O 4.230766 3.170537 4.531784 5.084949 4.238361 13 C 5.107760 3.698059 4.794773 5.569818 4.312979 14 C 6.449029 5.166467 5.665899 6.728757 5.513945 15 H 7.207047 5.784099 6.209301 7.329002 5.939611 16 H 6.514922 5.434589 5.268001 6.528009 5.456096 17 H 6.867622 5.657916 6.487692 7.442441 6.342123 18 C 5.489557 3.886399 5.885910 6.340058 5.010131 19 H 4.779748 3.117420 5.664043 5.823501 4.549421 20 H 6.329905 4.632250 6.410281 6.955939 5.452910 21 H 5.983841 4.527078 6.684905 7.098752 5.914104 22 C 4.822181 3.379130 3.769503 4.680405 3.180990 23 H 5.757155 4.222046 4.477955 5.444722 3.794793 24 H 4.014058 2.465504 3.436869 3.973859 2.404245 25 H 4.871043 3.738503 3.093393 4.339809 3.028037 11 12 13 14 15 11 O 0.000000 12 O 1.421161 0.000000 13 C 2.335897 1.434885 0.000000 14 C 2.795673 2.424098 1.521327 0.000000 15 H 3.808140 3.364741 2.154143 1.090327 0.000000 16 H 2.505300 2.723257 2.157982 1.087785 1.771455 17 H 3.116417 2.644504 2.152364 1.089623 1.772637 18 C 3.605935 2.306500 1.520965 2.510115 2.772088 19 H 3.890270 2.542043 2.158489 3.458327 3.775427 20 H 4.452698 3.276317 2.150925 2.772139 2.588206 21 H 3.864925 2.544373 2.155753 2.735672 3.101269 22 C 2.851676 2.426090 1.522848 2.516847 2.778740 23 H 3.843304 3.367966 2.156900 2.768186 2.584137 24 H 3.225241 2.662168 2.156068 3.461597 3.770885 25 H 2.561650 2.719921 2.163537 2.766872 3.137962 16 17 18 19 20 16 H 0.000000 17 H 1.768893 0.000000 18 C 3.456758 2.733291 0.000000 19 H 4.290167 3.725135 1.090097 0.000000 20 H 3.772230 3.104212 1.089533 1.771418 0.000000 21 H 3.727082 2.506108 1.089183 1.770786 1.771798 22 C 2.752765 3.459543 2.507049 2.738099 2.763292 23 H 3.101651 3.769326 2.784137 3.127435 2.595175 24 H 3.752346 4.285910 2.716620 2.492850 3.070937 25 H 2.555460 3.754907 3.457548 3.725401 3.773040 21 22 23 24 25 21 H 0.000000 22 C 3.454638 0.000000 23 H 3.781021 1.090107 0.000000 24 H 3.714305 1.091058 1.771154 0.000000 25 H 4.291218 1.089445 1.767153 1.774038 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720551 -1.240485 -0.549679 2 8 0 -2.249298 -0.324445 -0.163629 3 6 0 -2.262316 0.843541 -0.956600 4 6 0 -2.927899 -0.157721 1.058059 5 1 0 -1.695982 0.631847 -1.859139 6 1 0 -3.289328 1.120487 -1.212362 7 1 0 -1.786476 1.675044 -0.426568 8 1 0 -2.853557 -1.092105 1.608802 9 1 0 -3.982139 0.077913 0.884681 10 1 0 -2.477764 0.646671 1.648655 11 8 0 0.183621 -1.458069 -0.840939 12 8 0 0.737607 -0.158172 -0.992807 13 6 0 1.538750 0.164250 0.153103 14 6 0 2.657190 -0.854464 0.313575 15 1 0 3.314692 -0.561678 1.132587 16 1 0 2.247685 -1.839406 0.526812 17 1 0 3.242531 -0.911406 -0.603709 18 6 0 2.091102 1.535301 -0.205315 19 1 0 1.277851 2.244218 -0.361426 20 1 0 2.724461 1.901819 0.601904 21 1 0 2.683145 1.476798 -1.117665 22 6 0 0.667082 0.238491 1.399598 23 1 0 1.265936 0.538280 2.259734 24 1 0 -0.128054 0.971828 1.256831 25 1 0 0.218649 -0.730729 1.615033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4114954 0.8178754 0.8047780 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1872767083 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000002 -0.000001 Ang= 0.00 deg. 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(RM062X) = -463.816322165 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000969 -0.000003475 -0.000000686 2 8 0.000001566 0.000002317 -0.000000065 3 6 0.000000523 -0.000004368 -0.000001193 4 6 -0.000001254 -0.000000217 -0.000003574 5 1 0.000000068 -0.000000891 -0.000002306 6 1 0.000000166 -0.000000487 -0.000002428 7 1 0.000000342 0.000000072 -0.000002084 8 1 -0.000000250 0.000000020 -0.000000594 9 1 -0.000000455 -0.000000278 -0.000002144 10 1 -0.000000947 0.000000605 -0.000001124 11 8 0.000002281 0.000004424 0.000001804 12 8 -0.000000187 -0.000003878 -0.000000372 13 6 -0.000000468 0.000000935 0.000000239 14 6 0.000000447 0.000000756 0.000001780 15 1 -0.000000055 0.000000488 0.000002718 16 1 0.000000353 0.000000195 0.000002555 17 1 0.000001115 -0.000000122 0.000002639 18 6 -0.000000443 -0.000000189 0.000000258 19 1 -0.000000540 0.000000186 -0.000000407 20 1 -0.000000779 0.000000814 0.000000875 21 1 0.000000354 0.000000061 0.000000686 22 6 -0.000000375 0.000000613 0.000001793 23 1 -0.000001153 0.000001221 0.000001032 24 1 -0.000000849 0.000000635 -0.000000310 25 1 -0.000000431 0.000000563 0.000000906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004424 RMS 0.000001485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003543 RMS 0.000000580 Search for a local minimum. Step number 21 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= 1.92D-09 DEPred=-5.35D-10 R=-3.60D+00 Trust test=-3.60D+00 RLast= 3.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 1 1 1 1 1 1 1 1 -1 0 -1 0 ITU= 0 Eigenvalues --- 0.00058 0.00262 0.00378 0.00427 0.00435 Eigenvalues --- 0.00534 0.01420 0.01716 0.02534 0.03889 Eigenvalues --- 0.04623 0.05051 0.05659 0.05689 0.05698 Eigenvalues --- 0.05741 0.05754 0.05767 0.06398 0.07216 Eigenvalues --- 0.07764 0.07797 0.08089 0.08130 0.10313 Eigenvalues --- 0.15602 0.15948 0.15993 0.15998 0.16000 Eigenvalues --- 0.16001 0.16005 0.16018 0.16027 0.16061 Eigenvalues --- 0.16121 0.16184 0.16281 0.16407 0.16570 Eigenvalues --- 0.16854 0.17946 0.18322 0.20445 0.29164 Eigenvalues --- 0.30461 0.31173 0.32263 0.33800 0.33859 Eigenvalues --- 0.33892 0.33998 0.34215 0.34315 0.34344 Eigenvalues --- 0.34389 0.34415 0.34488 0.34623 0.34685 Eigenvalues --- 0.34845 0.35225 0.35886 0.37856 0.42896 Eigenvalues --- 0.44116 0.44470 0.51212 0.55630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-8.79854363D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.38434 -0.26393 -0.23733 0.11724 -0.00032 Iteration 1 RMS(Cart)= 0.00003719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44596 0.00000 -0.00001 0.00002 0.00001 3.44596 R2 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R3 2.66791 0.00000 0.00000 0.00000 -0.00001 2.66790 R4 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R5 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R6 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R7 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R8 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R9 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R10 2.06877 0.00000 0.00000 0.00000 0.00000 2.06877 R11 2.68560 0.00000 -0.00001 0.00000 -0.00001 2.68559 R12 2.71154 0.00000 0.00000 0.00000 0.00000 2.71154 R13 2.87489 0.00000 0.00000 0.00000 0.00000 2.87489 R14 2.87421 0.00000 0.00000 0.00000 0.00000 2.87421 R15 2.87777 0.00000 0.00000 0.00000 0.00000 2.87777 R16 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R17 2.05561 0.00000 0.00000 0.00000 0.00000 2.05562 R18 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R21 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R22 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R23 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R24 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 A1 2.83464 0.00000 -0.00002 -0.00002 -0.00004 2.83460 A2 1.88012 0.00000 -0.00002 0.00003 0.00001 1.88013 A3 2.27509 0.00000 0.00001 -0.00001 -0.00001 2.27508 A4 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A5 1.87614 0.00000 0.00000 0.00000 0.00000 1.87614 A6 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A7 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A8 1.92250 0.00000 0.00000 0.00000 -0.00001 1.92250 A9 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A10 1.90595 0.00000 0.00000 0.00000 0.00000 1.90595 A11 1.88068 0.00000 0.00000 0.00000 0.00000 1.88069 A12 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 A13 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A14 1.90845 0.00000 0.00000 0.00000 0.00000 1.90845 A15 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A16 1.90017 0.00000 0.00000 0.00000 0.00000 1.90016 A17 1.76134 0.00000 0.00001 0.00000 0.00001 1.76135 A18 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A19 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A20 1.78966 0.00000 0.00000 0.00000 0.00000 1.78966 A21 1.92309 0.00000 0.00000 0.00000 0.00000 1.92309 A22 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A23 1.94670 0.00000 0.00000 0.00000 0.00000 1.94670 A24 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565 A25 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A26 1.92861 0.00000 0.00000 0.00000 -0.00001 1.92861 A27 1.91891 0.00000 0.00000 0.00000 0.00000 1.91892 A28 1.89960 0.00000 0.00000 0.00000 0.00000 1.89959 A29 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A30 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A31 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A32 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A33 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A34 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A35 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A36 1.89936 0.00000 0.00000 0.00000 0.00000 1.89936 A37 1.92283 0.00000 0.00000 0.00000 0.00000 1.92284 A38 1.92070 0.00000 0.00000 0.00000 0.00000 1.92070 A39 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A40 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A41 1.89099 0.00000 0.00000 0.00000 0.00000 1.89099 A42 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 D1 0.40276 0.00000 0.00002 0.00002 0.00004 0.40279 D2 -2.09877 0.00000 0.00004 -0.00001 0.00003 -2.09874 D3 0.20300 0.00000 -0.00003 -0.00003 -0.00006 0.20294 D4 0.48821 0.00000 0.00003 0.00003 0.00006 0.48827 D5 2.58612 0.00000 0.00003 0.00003 0.00006 2.58618 D6 -1.58468 0.00000 0.00003 0.00003 0.00006 -1.58461 D7 3.11406 0.00000 0.00002 0.00005 0.00007 3.11412 D8 -1.07122 0.00000 0.00002 0.00005 0.00006 -1.07116 D9 1.04117 0.00000 0.00002 0.00004 0.00006 1.04124 D10 -0.64654 0.00000 0.00001 0.00006 0.00006 -0.64648 D11 -2.73213 0.00000 0.00000 0.00006 0.00006 -2.73207 D12 1.44035 0.00000 0.00000 0.00006 0.00006 1.44041 D13 -3.12391 0.00000 0.00003 0.00002 0.00005 -3.12386 D14 1.07369 0.00000 0.00003 0.00002 0.00005 1.07374 D15 -1.03702 0.00000 0.00003 0.00002 0.00005 -1.03697 D16 1.75051 0.00000 -0.00001 0.00001 0.00001 1.75051 D17 1.03193 0.00000 0.00000 0.00000 -0.00001 1.03192 D18 3.09881 0.00000 0.00000 0.00000 -0.00001 3.09881 D19 -1.12290 0.00000 0.00000 -0.00001 -0.00001 -1.12290 D20 3.05795 0.00000 0.00005 0.00000 0.00005 3.05800 D21 -1.12692 0.00000 0.00004 0.00000 0.00004 -1.12687 D22 0.96639 0.00000 0.00005 0.00000 0.00005 0.96644 D23 1.08631 0.00000 0.00005 0.00001 0.00005 1.08637 D24 -3.09855 0.00000 0.00004 0.00000 0.00004 -3.09850 D25 -1.00524 0.00000 0.00004 0.00000 0.00005 -1.00519 D26 -1.08423 0.00000 0.00004 0.00001 0.00005 -1.08418 D27 1.01409 0.00000 0.00004 0.00001 0.00005 1.01414 D28 3.10740 0.00000 0.00004 0.00001 0.00005 3.10745 D29 1.04317 0.00000 0.00002 0.00000 0.00002 1.04319 D30 3.13616 0.00000 0.00002 0.00000 0.00002 3.13617 D31 -1.05364 0.00000 0.00002 0.00000 0.00002 -1.05363 D32 3.09701 0.00000 0.00002 0.00000 0.00002 3.09703 D33 -1.09319 0.00000 0.00002 0.00000 0.00002 -1.09317 D34 1.00019 0.00000 0.00002 0.00000 0.00002 1.00021 D35 -1.00939 0.00000 0.00002 0.00000 0.00001 -1.00938 D36 1.08359 0.00000 0.00002 -0.00001 0.00001 1.08360 D37 -3.10621 0.00000 0.00002 -0.00001 0.00001 -3.10620 D38 -3.08620 0.00000 0.00001 0.00000 0.00001 -3.08619 D39 -0.99695 0.00000 0.00001 0.00000 0.00000 -0.99694 D40 1.10532 0.00000 0.00001 0.00000 0.00000 1.10533 D41 1.05647 0.00000 0.00001 -0.00001 0.00000 1.05648 D42 -3.13746 0.00000 0.00001 -0.00001 0.00000 -3.13746 D43 -1.03519 0.00000 0.00001 -0.00001 0.00000 -1.03519 D44 -1.11689 0.00000 0.00001 -0.00001 0.00001 -1.11688 D45 0.97237 0.00000 0.00001 0.00000 0.00000 0.97237 D46 3.07464 0.00000 0.00001 0.00000 0.00000 3.07464 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.464451D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735970 -0.977778 -0.922417 2 8 0 -2.247151 -0.246526 -0.210482 3 6 0 -2.267517 1.121631 -0.558169 4 6 0 -2.896304 -0.505010 1.011238 5 1 0 -1.723822 1.229286 -1.492477 6 1 0 -3.297504 1.469980 -0.679198 7 1 0 -1.772157 1.722675 0.211325 8 1 0 -2.817952 -1.571113 1.209236 9 1 0 -3.952030 -0.223593 0.954184 10 1 0 -2.425606 0.049994 1.829094 11 8 0 0.159348 -1.083969 -1.292323 12 8 0 0.721526 0.189552 -1.006351 13 6 0 1.551370 0.102059 0.160952 14 6 0 2.663863 -0.911367 -0.062126 15 1 0 3.342392 -0.915386 0.791336 16 1 0 2.250365 -1.909739 -0.186820 17 1 0 3.227724 -0.653168 -0.958045 18 6 0 2.107878 1.512790 0.277003 19 1 0 1.297768 2.233181 0.391340 20 1 0 2.762714 1.582166 1.145023 21 1 0 2.678488 1.767820 -0.615008 22 6 0 0.708936 -0.251665 1.379252 23 1 0 1.329861 -0.263005 2.275164 24 1 0 -0.082542 0.487131 1.513979 25 1 0 0.256723 -1.235979 1.262973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.823526 0.000000 3 C 2.624087 1.411792 0.000000 4 C 2.937613 1.407414 2.346140 0.000000 5 H 2.484342 2.023711 1.086336 3.263600 0.000000 6 H 3.551356 2.066235 1.094014 2.630421 1.787689 7 H 3.106687 2.069129 1.094877 2.620334 1.774461 8 H 3.038196 2.023844 3.267655 1.087161 4.042105 9 H 3.799140 2.064845 2.633329 1.094078 3.614128 10 H 3.388509 2.068729 2.621531 1.094748 3.593893 11 O 0.974527 2.768199 3.360555 3.870219 2.989572 12 O 1.869224 3.104289 3.162913 4.200211 2.701313 13 C 2.751665 3.832523 4.017531 4.568733 3.838144 14 C 3.507617 4.958032 5.357019 5.677384 5.087247 15 H 4.424238 5.717867 6.118961 6.256044 5.956672 16 H 3.213698 4.795257 5.453289 5.467798 5.229950 17 H 3.977124 5.540619 5.788565 6.434574 5.324196 18 C 3.965982 4.722193 4.471531 5.445407 4.230054 19 H 4.021480 4.367789 3.853357 5.046999 3.699537 20 H 4.802959 5.502750 5.330683 6.033133 5.216315 21 H 4.392190 5.336961 4.988362 6.236084 4.521095 22 C 2.812948 3.356446 3.807731 3.632819 4.044547 23 H 3.873381 4.355883 4.783943 4.417753 5.074153 24 H 2.917011 2.863136 3.077418 3.025615 3.504765 25 H 2.414133 3.069116 3.904699 3.246424 4.194353 6 7 8 9 10 6 H 0.000000 7 H 1.784256 0.000000 8 H 3.611703 3.597020 0.000000 9 H 2.442238 3.015235 1.779606 0.000000 10 H 3.011327 2.417030 1.779367 1.780530 0.000000 11 O 4.341474 3.724100 3.919110 4.763451 4.208456 12 O 4.230736 3.170435 4.531740 5.084930 4.238356 13 C 5.107703 3.697941 4.794724 5.569800 4.312974 14 C 6.448991 5.166355 5.665856 6.728741 5.513948 15 H 7.206986 5.783977 6.209223 7.328962 5.939587 16 H 6.514889 5.434486 5.267967 6.527992 5.456113 17 H 6.867613 5.657815 6.487675 7.442447 6.342138 18 C 5.489472 3.886262 5.885857 6.340038 5.010113 19 H 4.779649 3.117284 5.663987 5.823479 4.549390 20 H 6.329819 4.632126 6.410237 6.955931 5.452905 21 H 5.983754 4.526931 6.684848 7.098722 5.914079 22 C 4.822120 3.379038 3.769455 4.680393 3.180992 23 H 5.757082 4.221951 4.477912 5.444714 3.794796 24 H 4.013975 2.465416 3.436816 3.973844 2.404233 25 H 4.871013 3.738443 3.093353 4.339802 3.028053 11 12 13 14 15 11 O 0.000000 12 O 1.421154 0.000000 13 C 2.335894 1.434885 0.000000 14 C 2.795670 2.424099 1.521327 0.000000 15 H 3.808126 3.364744 2.154144 1.090328 0.000000 16 H 2.505271 2.723234 2.157979 1.087785 1.771454 17 H 3.116451 2.644530 2.152368 1.089623 1.772636 18 C 3.605928 2.306497 1.520964 2.510113 2.772112 19 H 3.890270 2.542049 2.158488 3.458327 3.775441 20 H 4.452691 3.276315 2.150923 2.772127 2.588221 21 H 3.864910 2.544363 2.155752 2.735678 3.101317 22 C 2.851683 2.426095 1.522849 2.516847 2.778716 23 H 3.843312 3.367970 2.156902 2.768187 2.584111 24 H 3.225244 2.662169 2.156068 3.461596 3.770867 25 H 2.561665 2.719929 2.163540 2.766872 3.137925 16 17 18 19 20 16 H 0.000000 17 H 1.768895 0.000000 18 C 3.456753 2.733272 0.000000 19 H 4.290162 3.725128 1.090097 0.000000 20 H 3.772229 3.104167 1.089534 1.771420 0.000000 21 H 3.727073 2.506096 1.089183 1.770786 1.771799 22 C 2.752780 3.459546 2.507049 2.738092 2.763296 23 H 3.101682 3.769317 2.784135 3.127421 2.595177 24 H 3.752354 4.285913 2.716620 2.492843 3.070947 25 H 2.555477 3.754921 3.457548 3.725397 3.773042 21 22 23 24 25 21 H 0.000000 22 C 3.454638 0.000000 23 H 3.781023 1.090107 0.000000 24 H 3.714302 1.091058 1.771154 0.000000 25 H 4.291219 1.089446 1.767154 1.774038 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720552 -1.240516 -0.549688 2 8 0 -2.249284 -0.324442 -0.163638 3 6 0 -2.262276 0.843555 -0.956589 4 6 0 -2.927889 -0.157730 1.058047 5 1 0 -1.695998 0.631847 -1.859160 6 1 0 -3.289285 1.120561 -1.212301 7 1 0 -1.786368 1.675026 -0.426568 8 1 0 -2.853519 -1.092108 1.608798 9 1 0 -3.982137 0.077873 0.884669 10 1 0 -2.477778 0.646679 1.648640 11 8 0 0.183626 -1.458078 -0.840943 12 8 0 0.737596 -0.158180 -0.992805 13 6 0 1.538735 0.164251 0.153104 14 6 0 2.657184 -0.854453 0.313580 15 1 0 3.314654 -0.561687 1.132625 16 1 0 2.247681 -1.839405 0.526775 17 1 0 3.242559 -0.911360 -0.603685 18 6 0 2.091075 1.535304 -0.205317 19 1 0 1.277818 2.244218 -0.361413 20 1 0 2.724444 1.901820 0.601896 21 1 0 2.683105 1.476807 -1.117676 22 6 0 0.667070 0.238487 1.399603 23 1 0 1.265921 0.538287 2.259736 24 1 0 -0.128075 0.971815 1.256833 25 1 0 0.218646 -0.730736 1.615045 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4114901 0.8178860 0.8047873 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1885502777 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 0.000000 Ang= 0.00 deg. 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(RM062X) = -463.816322166 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001848 -0.000002167 -0.000000320 2 8 0.000001993 0.000000375 -0.000000495 3 6 -0.000000325 -0.000001411 -0.000001736 4 6 -0.000001565 -0.000000038 -0.000001867 5 1 0.000000523 -0.000001248 -0.000001855 6 1 0.000000305 -0.000000860 -0.000002497 7 1 -0.000000100 -0.000000340 -0.000002365 8 1 -0.000000386 0.000000119 -0.000000897 9 1 -0.000000198 -0.000000182 -0.000002272 10 1 -0.000000929 0.000000344 -0.000001567 11 8 0.000000508 0.000000153 0.000000668 12 8 0.000000747 -0.000001133 0.000000546 13 6 -0.000000010 0.000000607 0.000000968 14 6 0.000000316 0.000000152 0.000002130 15 1 -0.000000190 0.000000880 0.000002436 16 1 0.000000657 0.000000201 0.000002502 17 1 0.000000821 -0.000000225 0.000002378 18 6 -0.000000275 0.000000538 0.000000613 19 1 -0.000000255 0.000000122 -0.000000434 20 1 -0.000000874 0.000001024 0.000000819 21 1 0.000000240 -0.000000038 0.000000908 22 6 -0.000000777 0.000000845 0.000000806 23 1 -0.000001139 0.000001229 0.000000857 24 1 -0.000000644 0.000000365 -0.000000152 25 1 -0.000000292 0.000000685 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002502 RMS 0.000001106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001406 RMS 0.000000295 Search for a local minimum. Step number 22 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -4.63D-10 DEPred=-2.46D-10 R= 1.88D+00 Trust test= 1.88D+00 RLast= 2.75D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 1 1 1 1 1 1 1 1 -1 0 -1 ITU= 0 0 Eigenvalues --- 0.00059 0.00282 0.00362 0.00415 0.00440 Eigenvalues --- 0.00580 0.01184 0.01537 0.02536 0.03909 Eigenvalues --- 0.04643 0.05037 0.05660 0.05693 0.05698 Eigenvalues --- 0.05744 0.05758 0.05769 0.06449 0.07331 Eigenvalues --- 0.07766 0.07796 0.08092 0.08136 0.10359 Eigenvalues --- 0.15479 0.15749 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16009 0.16020 0.16037 0.16060 Eigenvalues --- 0.16093 0.16182 0.16303 0.16414 0.16627 Eigenvalues --- 0.16917 0.17073 0.18292 0.20361 0.28964 Eigenvalues --- 0.30394 0.31163 0.32319 0.33801 0.33854 Eigenvalues --- 0.33878 0.33972 0.34247 0.34311 0.34354 Eigenvalues --- 0.34399 0.34421 0.34505 0.34630 0.34692 Eigenvalues --- 0.34844 0.35252 0.35702 0.37788 0.41870 Eigenvalues --- 0.43848 0.44329 0.51364 0.55864 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.04500588D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.51260 -0.64430 -0.01770 0.17995 -0.03055 Iteration 1 RMS(Cart)= 0.00002807 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44596 0.00000 0.00000 0.00001 0.00001 3.44598 R2 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R3 2.66790 0.00000 0.00000 0.00000 0.00000 2.66790 R4 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R5 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R6 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R7 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R8 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R9 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R10 2.06877 0.00000 0.00000 0.00000 0.00000 2.06877 R11 2.68559 0.00000 0.00000 0.00000 0.00000 2.68559 R12 2.71154 0.00000 0.00000 0.00000 0.00000 2.71154 R13 2.87489 0.00000 0.00000 0.00000 0.00000 2.87489 R14 2.87421 0.00000 0.00000 0.00000 0.00000 2.87421 R15 2.87777 0.00000 0.00000 0.00000 0.00000 2.87777 R16 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R17 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R18 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R21 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R22 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R23 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R24 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 A1 2.83460 0.00000 -0.00001 -0.00001 -0.00002 2.83458 A2 1.88013 0.00000 0.00001 -0.00001 0.00000 1.88013 A3 2.27508 0.00000 0.00001 0.00001 0.00001 2.27510 A4 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A5 1.87614 0.00000 0.00000 0.00000 0.00000 1.87615 A6 1.92772 0.00000 0.00000 0.00000 0.00000 1.92773 A7 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A8 1.92250 0.00000 0.00000 0.00000 0.00000 1.92249 A9 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A10 1.90595 0.00000 0.00000 0.00000 0.00000 1.90595 A11 1.88069 0.00000 0.00000 0.00000 0.00000 1.88069 A12 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 A13 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A14 1.90845 0.00000 0.00000 0.00000 0.00000 1.90845 A15 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A16 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A17 1.76135 0.00000 0.00000 0.00000 0.00000 1.76135 A18 1.91541 0.00000 0.00000 0.00000 0.00000 1.91542 A19 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A20 1.78966 0.00000 0.00000 0.00000 0.00000 1.78967 A21 1.92309 0.00000 0.00000 0.00000 0.00000 1.92310 A22 1.94066 0.00000 0.00000 0.00000 0.00000 1.94067 A23 1.94670 0.00000 0.00000 0.00000 0.00000 1.94669 A24 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565 A25 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A26 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A27 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A28 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A29 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A30 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A31 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A32 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A33 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A34 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A35 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A36 1.89936 0.00000 0.00000 0.00000 0.00000 1.89936 A37 1.92284 0.00000 0.00000 0.00000 0.00000 1.92283 A38 1.92070 0.00000 0.00000 0.00000 0.00000 1.92070 A39 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A40 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A41 1.89099 0.00000 0.00000 0.00000 0.00000 1.89099 A42 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 D1 0.40279 0.00000 0.00003 -0.00002 0.00001 0.40281 D2 -2.09874 0.00000 0.00000 -0.00001 -0.00002 -2.09876 D3 0.20294 0.00000 -0.00003 0.00004 0.00001 0.20295 D4 0.48827 0.00000 0.00001 0.00003 0.00003 0.48831 D5 2.58618 0.00000 0.00001 0.00002 0.00003 2.58621 D6 -1.58461 0.00000 0.00001 0.00003 0.00003 -1.58458 D7 3.11412 0.00000 0.00004 0.00003 0.00006 3.11419 D8 -1.07116 0.00000 0.00004 0.00002 0.00006 -1.07109 D9 1.04124 0.00000 0.00004 0.00003 0.00006 1.04130 D10 -0.64648 0.00000 0.00002 0.00000 0.00002 -0.64646 D11 -2.73207 0.00000 0.00002 0.00000 0.00002 -2.73205 D12 1.44041 0.00000 0.00002 0.00000 0.00002 1.44043 D13 -3.12386 0.00000 -0.00002 0.00000 -0.00002 -3.12388 D14 1.07374 0.00000 -0.00002 0.00000 -0.00002 1.07372 D15 -1.03697 0.00000 -0.00002 0.00000 -0.00002 -1.03699 D16 1.75051 0.00000 0.00001 0.00000 0.00001 1.75052 D17 1.03192 0.00000 0.00000 0.00000 0.00000 1.03193 D18 3.09881 0.00000 0.00000 0.00000 0.00001 3.09881 D19 -1.12290 0.00000 0.00000 0.00000 0.00001 -1.12290 D20 3.05800 0.00000 0.00001 -0.00001 0.00000 3.05800 D21 -1.12687 0.00000 0.00001 -0.00001 0.00000 -1.12688 D22 0.96644 0.00000 0.00001 -0.00001 0.00000 0.96644 D23 1.08637 0.00000 0.00001 -0.00001 0.00000 1.08636 D24 -3.09850 0.00000 0.00001 -0.00001 0.00000 -3.09851 D25 -1.00519 0.00000 0.00001 -0.00001 0.00000 -1.00520 D26 -1.08418 0.00000 0.00001 -0.00002 0.00000 -1.08418 D27 1.01414 0.00000 0.00001 -0.00002 0.00000 1.01413 D28 3.10745 0.00000 0.00001 -0.00002 0.00000 3.10745 D29 1.04319 0.00000 -0.00001 0.00000 -0.00001 1.04318 D30 3.13617 0.00000 -0.00001 0.00000 -0.00001 3.13617 D31 -1.05363 0.00000 -0.00001 0.00000 -0.00001 -1.05364 D32 3.09703 0.00000 0.00000 -0.00001 -0.00001 3.09702 D33 -1.09317 0.00000 0.00000 -0.00001 -0.00001 -1.09318 D34 1.00021 0.00000 0.00000 -0.00001 -0.00001 1.00020 D35 -1.00938 0.00000 -0.00001 0.00000 -0.00001 -1.00939 D36 1.08360 0.00000 -0.00001 0.00000 -0.00001 1.08359 D37 -3.10620 0.00000 -0.00001 0.00000 -0.00001 -3.10621 D38 -3.08619 0.00000 0.00000 0.00000 -0.00001 -3.08620 D39 -0.99694 0.00000 0.00000 0.00000 -0.00001 -0.99695 D40 1.10533 0.00000 0.00000 0.00000 -0.00001 1.10532 D41 1.05648 0.00000 -0.00001 0.00000 0.00000 1.05647 D42 -3.13746 0.00000 0.00000 0.00000 0.00000 -3.13746 D43 -1.03519 0.00000 0.00000 0.00000 0.00000 -1.03519 D44 -1.11688 0.00000 0.00000 0.00000 0.00000 -1.11688 D45 0.97237 0.00000 0.00000 0.00000 0.00000 0.97237 D46 3.07464 0.00000 0.00000 0.00000 0.00000 3.07464 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-8.475048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735967 -0.977793 -0.922408 2 8 0 -2.247146 -0.246521 -0.210471 3 6 0 -2.267517 1.121628 -0.558184 4 6 0 -2.896320 -0.504988 1.011241 5 1 0 -1.723862 1.229261 -1.492518 6 1 0 -3.297507 1.469982 -0.679178 7 1 0 -1.772121 1.722686 0.211276 8 1 0 -2.817978 -1.571090 1.209252 9 1 0 -3.952043 -0.223564 0.954167 10 1 0 -2.425632 0.050022 1.829099 11 8 0 0.159350 -1.083977 -1.292315 12 8 0 0.721521 0.189544 -1.006340 13 6 0 1.551374 0.102056 0.160957 14 6 0 2.663876 -0.911357 -0.062137 15 1 0 3.342412 -0.915374 0.791319 16 1 0 2.250386 -1.909733 -0.186831 17 1 0 3.227726 -0.653149 -0.958060 18 6 0 2.107865 1.512793 0.277015 19 1 0 1.297747 2.233173 0.391353 20 1 0 2.762700 1.582173 1.145037 21 1 0 2.678475 1.767833 -0.614993 22 6 0 0.708954 -0.251689 1.379261 23 1 0 1.329888 -0.263034 2.275166 24 1 0 -0.082531 0.487096 1.514004 25 1 0 0.256750 -1.236007 1.262975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.823533 0.000000 3 C 2.624095 1.411790 0.000000 4 C 2.937629 1.407413 2.346139 0.000000 5 H 2.484361 2.023711 1.086336 3.263600 0.000000 6 H 3.551373 2.066235 1.094015 2.630394 1.787688 7 H 3.106676 2.069129 1.094877 2.620362 1.774461 8 H 3.038213 2.023844 3.267654 1.087161 4.042105 9 H 3.799150 2.064845 2.633320 1.094078 3.614106 10 H 3.388533 2.068729 2.621537 1.094749 3.593915 11 O 0.974525 2.768202 3.360555 3.870235 2.989589 12 O 1.869222 3.104278 3.162906 4.200212 2.701347 13 C 2.751669 3.832521 4.017539 4.568749 3.838195 14 C 3.507622 4.958038 5.357026 5.677416 5.087286 15 H 4.424244 5.717876 6.118974 6.256083 5.956719 16 H 3.213704 4.795272 5.453302 5.467840 5.229986 17 H 3.977126 5.540619 5.788561 6.434598 5.324222 18 C 3.965983 4.722177 4.471526 5.445402 4.230103 19 H 4.021475 4.367762 3.853345 5.046978 3.699585 20 H 4.802960 5.502734 5.330680 6.033130 5.216366 21 H 4.392195 5.336947 4.988351 6.236080 4.521137 22 C 2.812953 3.356457 3.807765 3.632851 4.044617 23 H 3.873386 4.355896 4.783982 4.417792 5.074227 24 H 2.917016 2.863139 3.077460 3.025626 3.504847 25 H 2.414137 3.069140 3.904739 3.246477 4.194414 6 7 8 9 10 6 H 0.000000 7 H 1.784256 0.000000 8 H 3.611680 3.597044 0.000000 9 H 2.442199 3.015267 1.779606 0.000000 10 H 3.011297 2.417071 1.779367 1.780530 0.000000 11 O 4.341487 3.724074 3.919132 4.763459 4.208480 12 O 4.230737 3.170388 4.531747 5.084923 4.238366 13 C 5.107709 3.697918 4.794744 5.569812 4.313001 14 C 6.449000 5.166334 5.665897 6.728768 5.513992 15 H 7.206998 5.783966 6.209270 7.328997 5.939639 16 H 6.514906 5.434476 5.268021 6.528030 5.456167 17 H 6.867615 5.657775 6.487711 7.442462 6.342173 18 C 5.489462 3.886216 5.885858 6.340029 5.010116 19 H 4.779630 3.117229 5.663971 5.823454 4.549375 20 H 6.329807 4.632090 6.410238 6.955925 5.452909 21 H 5.983744 4.526872 6.684854 7.098711 5.914082 22 C 4.822142 3.379065 3.769479 4.680427 3.181040 23 H 5.757107 4.221989 4.477943 5.444758 3.794853 24 H 4.013999 2.465462 3.436811 3.973862 2.404255 25 H 4.871045 3.738483 3.093400 4.339856 3.028125 11 12 13 14 15 11 O 0.000000 12 O 1.421153 0.000000 13 C 2.335895 1.434884 0.000000 14 C 2.795672 2.424097 1.521327 0.000000 15 H 3.808128 3.364743 2.154144 1.090328 0.000000 16 H 2.505274 2.723231 2.157978 1.087785 1.771454 17 H 3.116452 2.644528 2.152369 1.089623 1.772636 18 C 3.605929 2.306499 1.520964 2.510115 2.772113 19 H 3.890266 2.542047 2.158488 3.458328 3.775444 20 H 4.452693 3.276317 2.150924 2.772134 2.588228 21 H 3.864916 2.544370 2.155753 2.735676 3.101311 22 C 2.851681 2.426095 1.522850 2.516845 2.778715 23 H 3.843309 3.367969 2.156902 2.768182 2.584106 24 H 3.225245 2.662174 2.156070 3.461595 3.770866 25 H 2.561660 2.719926 2.163540 2.766870 3.137925 16 17 18 19 20 16 H 0.000000 17 H 1.768895 0.000000 18 C 3.456754 2.733277 0.000000 19 H 4.290162 3.725129 1.090097 0.000000 20 H 3.772234 3.104180 1.089534 1.771419 0.000000 21 H 3.727073 2.506098 1.089183 1.770786 1.771798 22 C 2.752775 3.459545 2.507049 2.738098 2.763293 23 H 3.101671 3.769314 2.784137 3.127432 2.595175 24 H 3.752350 4.285914 2.716622 2.492850 3.070940 25 H 2.555470 3.754919 3.457549 3.725400 3.773040 21 22 23 24 25 21 H 0.000000 22 C 3.454640 0.000000 23 H 3.781022 1.090107 0.000000 24 H 3.714306 1.091058 1.771155 0.000000 25 H 4.291220 1.089446 1.767153 1.774038 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720548 -1.240547 -0.549635 2 8 0 -2.249280 -0.324446 -0.163617 3 6 0 -2.262282 0.843508 -0.956627 4 6 0 -2.927903 -0.157684 1.058051 5 1 0 -1.696044 0.631743 -1.859211 6 1 0 -3.289295 1.120521 -1.212315 7 1 0 -1.786337 1.675000 -0.426670 8 1 0 -2.853539 -1.092037 1.608844 9 1 0 -3.982149 0.077910 0.884647 10 1 0 -2.477803 0.646752 1.648617 11 8 0 0.183630 -1.458110 -0.840888 12 8 0 0.737588 -0.158213 -0.992792 13 6 0 1.538738 0.164258 0.153098 14 6 0 2.657200 -0.854429 0.313585 15 1 0 3.314679 -0.561635 1.132612 16 1 0 2.247709 -1.839379 0.526814 17 1 0 3.242563 -0.911357 -0.603686 18 6 0 2.091057 1.535309 -0.205365 19 1 0 1.277789 2.244207 -0.361477 20 1 0 2.724425 1.901859 0.601834 21 1 0 2.683084 1.476796 -1.117724 22 6 0 0.667089 0.238514 1.399607 23 1 0 1.265952 0.538338 2.259725 24 1 0 -0.128065 0.971831 1.256834 25 1 0 0.218679 -0.730709 1.615077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4114905 0.8178836 0.8047849 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1882597787 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 -0.000001 -0.000001 Ang= 0.00 deg. 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(RM062X) = -463.816322168 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000962 -0.000001998 -0.000000040 2 8 0.000000974 -0.000000586 -0.000001150 3 6 -0.000000180 -0.000000619 -0.000001847 4 6 -0.000000900 0.000000313 -0.000001816 5 1 0.000000668 -0.000001221 -0.000001583 6 1 0.000000570 -0.000001110 -0.000002516 7 1 -0.000000067 -0.000000435 -0.000002101 8 1 -0.000000294 0.000000166 -0.000000908 9 1 -0.000000209 -0.000000341 -0.000002203 10 1 -0.000000992 0.000000416 -0.000001413 11 8 0.000001307 -0.000000837 0.000000684 12 8 0.000000802 0.000000734 0.000000144 13 6 -0.000000096 -0.000000232 0.000001322 14 6 0.000000592 0.000000112 0.000002410 15 1 -0.000000181 0.000000852 0.000002540 16 1 0.000000617 0.000000176 0.000002331 17 1 0.000000840 -0.000000136 0.000002369 18 6 -0.000000306 0.000000346 0.000000326 19 1 -0.000000359 0.000000193 -0.000000366 20 1 -0.000000914 0.000000858 0.000000729 21 1 0.000000185 -0.000000059 0.000000833 22 6 -0.000000730 0.000000834 0.000000673 23 1 -0.000001241 0.000001330 0.000000921 24 1 -0.000000735 0.000000511 -0.000000201 25 1 -0.000000314 0.000000735 0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002540 RMS 0.000001062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001512 RMS 0.000000228 Search for a local minimum. Step number 23 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -2.14D-09 DEPred=-8.48D-11 R= 2.53D+01 Trust test= 2.53D+01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 1 1 1 1 1 1 1 1 -1 0 ITU= -1 0 0 Eigenvalues --- 0.00060 0.00227 0.00285 0.00428 0.00441 Eigenvalues --- 0.00499 0.00899 0.01560 0.02548 0.03910 Eigenvalues --- 0.04649 0.05170 0.05660 0.05699 0.05723 Eigenvalues --- 0.05744 0.05757 0.05768 0.06620 0.07530 Eigenvalues --- 0.07766 0.07821 0.08106 0.08179 0.10454 Eigenvalues --- 0.14909 0.15830 0.15995 0.15999 0.16000 Eigenvalues --- 0.16004 0.16019 0.16036 0.16046 0.16057 Eigenvalues --- 0.16143 0.16173 0.16307 0.16408 0.16497 Eigenvalues --- 0.16826 0.16987 0.18420 0.20352 0.29393 Eigenvalues --- 0.30533 0.31404 0.32341 0.33816 0.33868 Eigenvalues --- 0.33944 0.34000 0.34297 0.34328 0.34366 Eigenvalues --- 0.34401 0.34432 0.34519 0.34650 0.34694 Eigenvalues --- 0.34862 0.35300 0.37595 0.38407 0.43203 Eigenvalues --- 0.44377 0.46837 0.51246 0.55993 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.77116477D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.22302 0.25861 -0.49751 0.00726 0.00861 Iteration 1 RMS(Cart)= 0.00002423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44598 0.00000 0.00001 0.00002 0.00002 3.44600 R2 1.84159 0.00000 0.00000 0.00000 0.00000 1.84159 R3 2.66790 0.00000 0.00000 0.00000 0.00000 2.66789 R4 2.65963 0.00000 0.00000 0.00000 0.00000 2.65962 R5 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R6 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R7 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R8 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R9 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R10 2.06877 0.00000 0.00000 0.00000 0.00000 2.06878 R11 2.68559 0.00000 -0.00001 0.00000 0.00000 2.68559 R12 2.71154 0.00000 0.00000 0.00000 0.00000 2.71154 R13 2.87489 0.00000 0.00000 0.00000 0.00000 2.87489 R14 2.87421 0.00000 0.00000 0.00000 0.00000 2.87420 R15 2.87777 0.00000 0.00000 0.00000 0.00000 2.87777 R16 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R17 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R18 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R21 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R22 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R23 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R24 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 A1 2.83458 0.00000 -0.00002 -0.00001 -0.00003 2.83455 A2 1.88013 0.00000 0.00000 0.00002 0.00002 1.88015 A3 2.27510 0.00000 0.00000 -0.00001 -0.00001 2.27509 A4 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A5 1.87615 0.00000 0.00000 0.00000 0.00000 1.87615 A6 1.92773 0.00000 0.00000 0.00000 0.00000 1.92773 A7 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A8 1.92249 0.00000 0.00000 0.00000 0.00000 1.92249 A9 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A10 1.90595 0.00000 0.00000 0.00000 0.00000 1.90594 A11 1.88069 0.00000 0.00000 0.00000 0.00000 1.88069 A12 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 A13 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A14 1.90845 0.00000 0.00000 0.00000 0.00000 1.90845 A15 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A16 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A17 1.76135 0.00000 0.00000 0.00000 0.00000 1.76135 A18 1.91542 0.00000 0.00000 0.00000 0.00000 1.91542 A19 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A20 1.78967 0.00000 0.00000 0.00000 0.00000 1.78966 A21 1.92310 0.00000 0.00000 0.00000 0.00000 1.92310 A22 1.94067 0.00000 0.00000 0.00000 0.00000 1.94067 A23 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A24 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565 A25 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A26 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A27 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A28 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A29 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A30 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A31 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A32 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A33 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A34 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A35 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A36 1.89936 0.00000 0.00000 0.00000 0.00000 1.89936 A37 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A38 1.92070 0.00000 0.00000 0.00000 0.00000 1.92070 A39 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A40 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A41 1.89099 0.00000 0.00000 0.00000 0.00000 1.89099 A42 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 D1 0.40281 0.00000 0.00002 0.00001 0.00003 0.40284 D2 -2.09876 0.00000 0.00001 0.00000 0.00000 -2.09875 D3 0.20295 0.00000 -0.00003 -0.00002 -0.00005 0.20291 D4 0.48831 0.00000 0.00004 0.00000 0.00004 0.48834 D5 2.58621 0.00000 0.00003 0.00000 0.00004 2.58625 D6 -1.58458 0.00000 0.00003 0.00000 0.00004 -1.58454 D7 3.11419 0.00000 0.00005 0.00001 0.00006 3.11424 D8 -1.07109 0.00000 0.00004 0.00001 0.00006 -1.07104 D9 1.04130 0.00000 0.00005 0.00001 0.00006 1.04136 D10 -0.64646 0.00000 0.00003 0.00003 0.00006 -0.64641 D11 -2.73205 0.00000 0.00003 0.00003 0.00006 -2.73200 D12 1.44043 0.00000 0.00003 0.00002 0.00006 1.44048 D13 -3.12388 0.00000 0.00002 0.00001 0.00002 -3.12385 D14 1.07372 0.00000 0.00002 0.00001 0.00002 1.07374 D15 -1.03699 0.00000 0.00002 0.00001 0.00002 -1.03696 D16 1.75052 0.00000 0.00000 0.00000 0.00001 1.75053 D17 1.03193 0.00000 0.00000 0.00000 0.00000 1.03192 D18 3.09881 0.00000 0.00000 0.00000 0.00000 3.09881 D19 -1.12290 0.00000 0.00000 0.00000 0.00000 -1.12290 D20 3.05800 0.00000 0.00002 -0.00001 0.00001 3.05801 D21 -1.12688 0.00000 0.00002 -0.00001 0.00001 -1.12686 D22 0.96644 0.00000 0.00002 -0.00001 0.00001 0.96645 D23 1.08636 0.00000 0.00002 -0.00001 0.00001 1.08638 D24 -3.09851 0.00000 0.00002 -0.00001 0.00001 -3.09850 D25 -1.00520 0.00000 0.00002 -0.00001 0.00001 -1.00518 D26 -1.08418 0.00000 0.00002 -0.00001 0.00002 -1.08417 D27 1.01413 0.00000 0.00002 -0.00001 0.00001 1.01415 D28 3.10745 0.00000 0.00002 -0.00001 0.00001 3.10746 D29 1.04318 0.00000 0.00001 0.00000 0.00000 1.04318 D30 3.13617 0.00000 0.00001 0.00000 0.00000 3.13617 D31 -1.05364 0.00000 0.00000 0.00000 0.00000 -1.05364 D32 3.09702 0.00000 0.00001 0.00000 0.00000 3.09702 D33 -1.09318 0.00000 0.00001 0.00000 0.00000 -1.09318 D34 1.00020 0.00000 0.00001 0.00000 0.00000 1.00020 D35 -1.00939 0.00000 0.00000 0.00000 0.00000 -1.00939 D36 1.08359 0.00000 0.00000 0.00000 0.00000 1.08359 D37 -3.10621 0.00000 0.00000 0.00000 0.00000 -3.10621 D38 -3.08620 0.00000 0.00000 0.00000 0.00000 -3.08620 D39 -0.99695 0.00000 0.00000 0.00000 0.00000 -0.99695 D40 1.10532 0.00000 0.00000 0.00000 0.00000 1.10532 D41 1.05647 0.00000 0.00000 0.00000 0.00000 1.05647 D42 -3.13746 0.00000 0.00000 0.00000 0.00000 -3.13746 D43 -1.03519 0.00000 0.00000 0.00000 0.00000 -1.03519 D44 -1.11688 0.00000 0.00000 0.00000 0.00000 -1.11689 D45 0.97237 0.00000 0.00000 0.00000 0.00000 0.97236 D46 3.07464 0.00000 0.00000 0.00000 0.00000 3.07463 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.591182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735964 -0.977824 -0.922417 2 8 0 -2.247132 -0.246510 -0.210471 3 6 0 -2.267498 1.121641 -0.558170 4 6 0 -2.896319 -0.504985 1.011231 5 1 0 -1.723885 1.229276 -1.492529 6 1 0 -3.297488 1.470013 -0.679116 7 1 0 -1.772059 1.722685 0.211272 8 1 0 -2.817961 -1.571085 1.209246 9 1 0 -3.952046 -0.223580 0.954142 10 1 0 -2.425653 0.050033 1.829096 11 8 0 0.159358 -1.083999 -1.292315 12 8 0 0.721514 0.189528 -1.006342 13 6 0 1.551366 0.102051 0.160956 14 6 0 2.663877 -0.911354 -0.062131 15 1 0 3.342406 -0.915371 0.791331 16 1 0 2.250394 -1.909732 -0.186833 17 1 0 3.227736 -0.653141 -0.958048 18 6 0 2.107846 1.512793 0.277006 19 1 0 1.297722 2.233167 0.391341 20 1 0 2.762681 1.582184 1.145026 21 1 0 2.678452 1.767834 -0.615004 22 6 0 0.708951 -0.251695 1.379263 23 1 0 1.329887 -0.263032 2.275166 24 1 0 -0.082539 0.487085 1.514006 25 1 0 0.256754 -1.236016 1.262981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.823545 0.000000 3 C 2.624124 1.411788 0.000000 4 C 2.937637 1.407413 2.346135 0.000000 5 H 2.484412 2.023710 1.086336 3.263599 0.000000 6 H 3.551409 2.066235 1.094015 2.630367 1.787686 7 H 3.106685 2.069128 1.094877 2.620384 1.774460 8 H 3.038199 2.023843 3.267651 1.087161 4.042104 9 H 3.799151 2.064845 2.633327 1.094078 3.614096 10 H 3.388563 2.068729 2.621525 1.094749 3.593923 11 O 0.974525 2.768207 3.360573 3.870239 2.989637 12 O 1.869223 3.104255 3.162892 4.200199 2.701375 13 C 2.751673 3.832498 4.017516 4.568739 3.838218 14 C 3.507624 4.958027 5.357013 5.677414 5.087317 15 H 4.424243 5.717859 6.118954 6.256074 5.956746 16 H 3.213700 4.795269 5.453299 5.467845 5.230020 17 H 3.977135 5.540614 5.788554 6.434599 5.324257 18 C 3.965985 4.722141 4.471483 5.445382 4.230106 19 H 4.021480 4.367719 3.853292 5.046952 3.699577 20 H 4.802965 5.502701 5.330636 6.033113 5.216369 21 H 4.392194 5.336910 4.988308 6.236058 4.521135 22 C 2.812965 3.356442 3.807748 3.632847 4.044644 23 H 3.873397 4.355884 4.783962 4.417793 5.074251 24 H 2.917032 2.863118 3.077438 3.025615 3.504870 25 H 2.414149 3.069141 3.904739 3.246483 4.194452 6 7 8 9 10 6 H 0.000000 7 H 1.784255 0.000000 8 H 3.611666 3.597052 0.000000 9 H 2.442179 3.015319 1.779606 0.000000 10 H 3.011240 2.417086 1.779366 1.780529 0.000000 11 O 4.341518 3.724060 3.919118 4.763459 4.208505 12 O 4.230732 3.170341 4.531718 5.084912 4.238375 13 C 5.107683 3.697856 4.794717 5.569806 4.313013 14 C 6.448989 5.166279 5.665879 6.728766 5.514011 15 H 7.206973 5.783905 6.209245 7.328991 5.939651 16 H 6.514907 5.434434 5.268011 6.528032 5.456195 17 H 6.867615 5.657721 6.487698 7.442464 6.342194 18 C 5.489411 3.886134 5.885826 6.340016 5.010116 19 H 4.779564 3.117142 5.663934 5.823437 4.549366 20 H 6.329749 4.632008 6.410209 6.955917 5.452911 21 H 5.983700 4.526789 6.684820 7.098694 5.914080 22 C 4.822111 3.379022 3.769456 4.680429 3.181058 23 H 5.757067 4.221942 4.477927 5.444766 3.794874 24 H 4.013954 2.465421 3.436782 3.973862 2.404262 25 H 4.871033 3.738460 3.093384 4.339863 3.028154 11 12 13 14 15 11 O 0.000000 12 O 1.421151 0.000000 13 C 2.335893 1.434884 0.000000 14 C 2.795670 2.424098 1.521328 0.000000 15 H 3.808124 3.364744 2.154145 1.090328 0.000000 16 H 2.505266 2.723226 2.157978 1.087785 1.771453 17 H 3.116459 2.644536 2.152370 1.089623 1.772636 18 C 3.605926 2.306497 1.520964 2.510115 2.772120 19 H 3.890265 2.542046 2.158487 3.458328 3.775449 20 H 4.452690 3.276315 2.150923 2.772133 2.588235 21 H 3.864910 2.544366 2.155752 2.735678 3.101323 22 C 2.851685 2.426097 1.522850 2.516844 2.778708 23 H 3.843311 3.367970 2.156901 2.768178 2.584095 24 H 3.225252 2.662179 2.156071 3.461595 3.770860 25 H 2.561666 2.719927 2.163540 2.766870 3.137915 16 17 18 19 20 16 H 0.000000 17 H 1.768895 0.000000 18 C 3.456754 2.733273 0.000000 19 H 4.290161 3.725128 1.090097 0.000000 20 H 3.772235 3.104170 1.089533 1.771419 0.000000 21 H 3.727070 2.506094 1.089183 1.770785 1.771798 22 C 2.752779 3.459546 2.507049 2.738098 2.763292 23 H 3.101676 3.769308 2.784137 3.127434 2.595175 24 H 3.752354 4.285917 2.716621 2.492850 3.070938 25 H 2.555476 3.754923 3.457548 3.725399 3.773040 21 22 23 24 25 21 H 0.000000 22 C 3.454639 0.000000 23 H 3.781022 1.090107 0.000000 24 H 3.714306 1.091058 1.771154 0.000000 25 H 4.291219 1.089446 1.767153 1.774037 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720540 -1.240558 -0.549682 2 8 0 -2.249265 -0.324435 -0.163634 3 6 0 -2.262267 0.843556 -0.956587 4 6 0 -2.927902 -0.157735 1.058034 5 1 0 -1.696070 0.631820 -1.859203 6 1 0 -3.289283 1.120607 -1.212225 7 1 0 -1.786282 1.675010 -0.426608 8 1 0 -2.853519 -1.092106 1.608794 9 1 0 -3.982153 0.077839 0.884631 10 1 0 -2.477828 0.646691 1.648633 11 8 0 0.183643 -1.458095 -0.840938 12 8 0 0.737581 -0.158187 -0.992795 13 6 0 1.538729 0.164255 0.153104 14 6 0 2.657203 -0.854425 0.313556 15 1 0 3.314673 -0.561657 1.132602 16 1 0 2.247723 -1.839389 0.526741 17 1 0 3.242575 -0.911308 -0.603712 18 6 0 2.091031 1.535324 -0.205315 19 1 0 1.277755 2.244218 -0.361401 20 1 0 2.724397 1.901853 0.601894 21 1 0 2.683055 1.476847 -1.117678 22 6 0 0.667084 0.238460 1.399620 23 1 0 1.265947 0.538259 2.259745 24 1 0 -0.128078 0.971774 1.256876 25 1 0 0.218684 -0.730775 1.615057 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4114843 0.8178890 0.8047890 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1887441114 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000000 -0.000002 Ang= 0.00 deg. 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(RM062X) = -463.816322166 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001287 -0.000001008 0.000000276 2 8 0.000000639 -0.000001349 -0.000001122 3 6 -0.000000135 0.000000534 -0.000002433 4 6 -0.000000633 0.000000025 -0.000000965 5 1 0.000000980 -0.000001382 -0.000001616 6 1 0.000000489 -0.000001296 -0.000002622 7 1 -0.000000145 -0.000000430 -0.000002057 8 1 -0.000000449 0.000000038 -0.000000835 9 1 -0.000000289 -0.000000213 -0.000002345 10 1 -0.000000922 0.000000378 -0.000001575 11 8 0.000000781 -0.000002140 -0.000000068 12 8 0.000000795 0.000000979 0.000000655 13 6 0.000000138 -0.000000363 0.000001431 14 6 0.000000312 0.000000161 0.000002391 15 1 -0.000000250 0.000000969 0.000002416 16 1 0.000000729 0.000000321 0.000002398 17 1 0.000000699 -0.000000107 0.000002336 18 6 -0.000000074 0.000000290 0.000000567 19 1 -0.000000567 0.000000334 -0.000000317 20 1 -0.000000771 0.000000948 0.000000921 21 1 0.000000340 0.000000039 0.000000640 22 6 -0.000000553 0.000000598 0.000000317 23 1 -0.000001221 0.000001310 0.000000983 24 1 -0.000000867 0.000000665 -0.000000215 25 1 -0.000000313 0.000000699 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002622 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001652 RMS 0.000000308 Search for a local minimum. Step number 24 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= 1.83D-09 DEPred=-9.59D-11 R=-1.91D+01 Trust test=-1.91D+01 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 1 1 1 1 1 1 1 1 -1 ITU= 0 -1 0 0 Eigenvalues --- 0.00065 0.00193 0.00282 0.00433 0.00445 Eigenvalues --- 0.00484 0.00779 0.01570 0.02600 0.03879 Eigenvalues --- 0.04643 0.05221 0.05661 0.05699 0.05708 Eigenvalues --- 0.05751 0.05757 0.05772 0.06613 0.07645 Eigenvalues --- 0.07771 0.07836 0.08112 0.08175 0.10258 Eigenvalues --- 0.14797 0.15858 0.15992 0.15997 0.16000 Eigenvalues --- 0.16004 0.16016 0.16023 0.16047 0.16090 Eigenvalues --- 0.16142 0.16220 0.16298 0.16412 0.16477 Eigenvalues --- 0.16803 0.17081 0.17876 0.20190 0.30061 Eigenvalues --- 0.30559 0.31406 0.32381 0.33820 0.33874 Eigenvalues --- 0.33950 0.34001 0.34280 0.34348 0.34373 Eigenvalues --- 0.34408 0.34474 0.34544 0.34691 0.34697 Eigenvalues --- 0.34878 0.35271 0.37497 0.38439 0.43585 Eigenvalues --- 0.44493 0.46478 0.51308 0.56095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.24203904D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.47212 0.90936 -0.08775 -0.31059 0.01686 Iteration 1 RMS(Cart)= 0.00001977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44600 0.00000 0.00000 0.00001 0.00001 3.44601 R2 1.84159 0.00000 0.00000 0.00000 0.00000 1.84158 R3 2.66789 0.00000 0.00000 0.00000 0.00000 2.66789 R4 2.65962 0.00000 0.00000 0.00000 0.00000 2.65962 R5 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R6 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R7 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R8 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R9 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R10 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R11 2.68559 0.00000 0.00000 0.00000 0.00000 2.68559 R12 2.71154 0.00000 0.00000 0.00000 0.00000 2.71154 R13 2.87489 0.00000 0.00000 0.00000 0.00000 2.87489 R14 2.87420 0.00000 0.00000 0.00000 0.00000 2.87420 R15 2.87777 0.00000 0.00000 0.00000 0.00000 2.87777 R16 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R17 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R18 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R21 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R22 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R23 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R24 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 A1 2.83455 0.00000 0.00000 -0.00001 -0.00001 2.83454 A2 1.88015 0.00000 -0.00001 0.00000 -0.00001 1.88014 A3 2.27509 0.00000 0.00001 0.00000 0.00001 2.27510 A4 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A5 1.87615 0.00000 0.00000 0.00000 0.00000 1.87615 A6 1.92773 0.00000 0.00000 0.00000 0.00000 1.92773 A7 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A8 1.92249 0.00000 0.00000 0.00000 0.00000 1.92249 A9 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A10 1.90594 0.00000 0.00000 0.00000 0.00000 1.90594 A11 1.88069 0.00000 0.00000 0.00000 0.00000 1.88069 A12 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 A13 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A14 1.90845 0.00000 0.00000 0.00000 0.00000 1.90845 A15 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A16 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A17 1.76135 0.00000 0.00000 0.00000 0.00000 1.76135 A18 1.91542 0.00000 0.00000 0.00000 0.00000 1.91542 A19 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A20 1.78966 0.00000 0.00000 0.00000 0.00000 1.78966 A21 1.92310 0.00000 0.00000 0.00000 0.00000 1.92310 A22 1.94067 0.00000 0.00000 0.00000 0.00000 1.94067 A23 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A24 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565 A25 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A26 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A27 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A28 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A29 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A30 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A31 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A32 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A33 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A34 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A35 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A36 1.89936 0.00000 0.00000 0.00000 0.00000 1.89936 A37 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A38 1.92070 0.00000 0.00000 0.00000 0.00000 1.92070 A39 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A40 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A41 1.89099 0.00000 0.00000 0.00000 0.00000 1.89099 A42 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 D1 0.40284 0.00000 0.00000 -0.00003 -0.00003 0.40281 D2 -2.09875 0.00000 0.00000 -0.00002 -0.00002 -2.09877 D3 0.20291 0.00000 0.00001 0.00003 0.00004 0.20295 D4 0.48834 0.00000 0.00001 0.00002 0.00003 0.48837 D5 2.58625 0.00000 0.00001 0.00002 0.00003 2.58628 D6 -1.58454 0.00000 0.00001 0.00002 0.00003 -1.58451 D7 3.11424 0.00000 0.00001 0.00001 0.00002 3.11427 D8 -1.07104 0.00000 0.00001 0.00001 0.00002 -1.07101 D9 1.04136 0.00000 0.00001 0.00001 0.00003 1.04138 D10 -0.64641 0.00000 -0.00001 -0.00001 -0.00001 -0.64642 D11 -2.73200 0.00000 -0.00001 -0.00001 -0.00001 -2.73201 D12 1.44048 0.00000 -0.00001 -0.00001 -0.00001 1.44047 D13 -3.12385 0.00000 0.00000 0.00001 0.00000 -3.12385 D14 1.07374 0.00000 -0.00001 0.00001 0.00000 1.07374 D15 -1.03696 0.00000 0.00000 0.00001 0.00000 -1.03696 D16 1.75053 0.00000 0.00000 0.00000 0.00000 1.75052 D17 1.03192 0.00000 0.00000 0.00000 0.00000 1.03192 D18 3.09881 0.00000 0.00000 0.00000 0.00000 3.09881 D19 -1.12290 0.00000 0.00000 0.00000 0.00000 -1.12290 D20 3.05801 0.00000 0.00001 -0.00001 0.00000 3.05801 D21 -1.12686 0.00000 0.00001 -0.00001 0.00000 -1.12686 D22 0.96645 0.00000 0.00001 -0.00001 0.00000 0.96645 D23 1.08638 0.00000 0.00001 -0.00001 0.00000 1.08638 D24 -3.09850 0.00000 0.00000 0.00000 0.00000 -3.09850 D25 -1.00518 0.00000 0.00000 -0.00001 0.00000 -1.00518 D26 -1.08417 0.00000 0.00001 -0.00001 0.00000 -1.08417 D27 1.01415 0.00000 0.00000 0.00000 0.00000 1.01415 D28 3.10746 0.00000 0.00001 -0.00001 0.00000 3.10746 D29 1.04318 0.00000 0.00000 0.00000 0.00000 1.04318 D30 3.13617 0.00000 0.00000 0.00000 0.00000 3.13617 D31 -1.05364 0.00000 0.00000 0.00000 0.00000 -1.05364 D32 3.09702 0.00000 0.00000 0.00000 0.00000 3.09702 D33 -1.09318 0.00000 0.00000 0.00000 0.00000 -1.09318 D34 1.00020 0.00000 0.00000 0.00000 0.00000 1.00020 D35 -1.00939 0.00000 0.00000 0.00000 0.00000 -1.00939 D36 1.08359 0.00000 0.00000 0.00000 0.00000 1.08359 D37 -3.10621 0.00000 0.00000 0.00000 0.00000 -3.10621 D38 -3.08620 0.00000 0.00000 0.00000 0.00000 -3.08620 D39 -0.99695 0.00000 0.00000 0.00000 0.00000 -0.99695 D40 1.10532 0.00000 0.00000 0.00000 0.00000 1.10532 D41 1.05647 0.00000 0.00000 0.00000 0.00000 1.05647 D42 -3.13746 0.00000 0.00000 0.00000 0.00000 -3.13746 D43 -1.03519 0.00000 0.00000 0.00000 0.00000 -1.03519 D44 -1.11689 0.00000 0.00000 0.00000 0.00000 -1.11689 D45 0.97236 0.00000 0.00000 0.00000 0.00000 0.97236 D46 3.07463 0.00000 0.00000 0.00000 0.00000 3.07463 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.216027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735960 -0.977830 -0.922414 2 8 0 -2.247135 -0.246515 -0.210470 3 6 0 -2.267496 1.121631 -0.558188 4 6 0 -2.896319 -0.504969 1.011239 5 1 0 -1.723908 1.229248 -1.492562 6 1 0 -3.297486 1.470012 -0.679109 7 1 0 -1.772028 1.722681 0.211232 8 1 0 -2.817964 -1.571066 1.209270 9 1 0 -3.952045 -0.223559 0.954149 10 1 0 -2.425647 0.050060 1.829094 11 8 0 0.159360 -1.083996 -1.292319 12 8 0 0.721509 0.189533 -1.006336 13 6 0 1.551365 0.102050 0.160960 14 6 0 2.663880 -0.911348 -0.062138 15 1 0 3.342411 -0.915368 0.791322 16 1 0 2.250402 -1.909727 -0.186847 17 1 0 3.227735 -0.653124 -0.958054 18 6 0 2.107837 1.512794 0.277020 19 1 0 1.297710 2.233163 0.391363 20 1 0 2.762674 1.582181 1.145039 21 1 0 2.678439 1.767845 -0.614990 22 6 0 0.708953 -0.251710 1.379266 23 1 0 1.329892 -0.263052 2.275167 24 1 0 -0.082539 0.487065 1.514017 25 1 0 0.256761 -1.236032 1.262977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.823550 0.000000 3 C 2.624119 1.411789 0.000000 4 C 2.937645 1.407413 2.346134 0.000000 5 H 2.484412 2.023710 1.086336 3.263599 0.000000 6 H 3.551414 2.066235 1.094015 2.630354 1.787686 7 H 3.106662 2.069128 1.094877 2.620394 1.774460 8 H 3.038214 2.023843 3.267650 1.087161 4.042105 9 H 3.799159 2.064844 2.633326 1.094078 3.614089 10 H 3.388568 2.068730 2.621524 1.094749 3.593928 11 O 0.974525 2.768210 3.360561 3.870248 2.989630 12 O 1.869223 3.104252 3.162878 4.200192 2.701386 13 C 2.751671 3.832500 4.017514 4.568734 3.838244 14 C 3.507621 4.958031 5.357009 5.677420 5.087332 15 H 4.424240 5.717864 6.118954 6.256080 5.956768 16 H 3.213697 4.795276 5.453296 5.467860 5.230028 17 H 3.977132 5.540614 5.788541 6.434602 5.324264 18 C 3.965984 4.722138 4.471479 5.445367 4.230140 19 H 4.021479 4.367714 3.853290 5.046928 3.699621 20 H 4.802963 5.502701 5.330638 6.033100 5.216409 21 H 4.392193 5.336905 4.988296 6.236043 4.521159 22 C 2.812962 3.356448 3.807761 3.632846 4.044681 23 H 3.873393 4.355891 4.783978 4.417793 5.074292 24 H 2.917031 2.863122 3.077458 3.025603 3.504918 25 H 2.414145 3.069150 3.904752 3.246496 4.194478 6 7 8 9 10 6 H 0.000000 7 H 1.784256 0.000000 8 H 3.611658 3.597058 0.000000 9 H 2.442164 3.015335 1.779606 0.000000 10 H 3.011220 2.417096 1.779366 1.780529 0.000000 11 O 4.341516 3.724024 3.919138 4.763466 4.208510 12 O 4.230723 3.170290 4.531720 5.084904 4.238361 13 C 5.107679 3.697825 4.794716 5.569801 4.313003 14 C 6.448985 5.166248 5.665891 6.728770 5.514014 15 H 7.206971 5.783882 6.209255 7.328997 5.939656 16 H 6.514907 5.434409 5.268033 6.528046 5.456209 17 H 6.867606 5.657677 6.487710 7.442464 6.342191 18 C 5.489401 3.886095 5.885813 6.339999 5.010090 19 H 4.779553 3.117103 5.663912 5.823412 4.549329 20 H 6.329742 4.631982 6.410196 6.955903 5.452890 21 H 5.983685 4.526736 6.684811 7.098676 5.914053 22 C 4.822114 3.379022 3.769449 4.680429 3.181058 23 H 5.757072 4.221951 4.477918 5.444769 3.794878 24 H 4.013959 2.465435 3.436761 3.973853 2.404247 25 H 4.871041 3.738467 3.093391 4.339876 3.028174 11 12 13 14 15 11 O 0.000000 12 O 1.421152 0.000000 13 C 2.335894 1.434884 0.000000 14 C 2.795670 2.424099 1.521328 0.000000 15 H 3.808124 3.364745 2.154145 1.090328 0.000000 16 H 2.505266 2.723227 2.157978 1.087785 1.771454 17 H 3.116457 2.644536 2.152370 1.089623 1.772636 18 C 3.605926 2.306497 1.520964 2.510115 2.772120 19 H 3.890265 2.542045 2.158487 3.458328 3.775449 20 H 4.452690 3.276315 2.150923 2.772133 2.588234 21 H 3.864910 2.544366 2.155752 2.735678 3.101323 22 C 2.851687 2.426097 1.522850 2.516844 2.778708 23 H 3.843312 3.367970 2.156901 2.768178 2.584094 24 H 3.225255 2.662179 2.156071 3.461595 3.770860 25 H 2.561667 2.719927 2.163539 2.766870 3.137916 16 17 18 19 20 16 H 0.000000 17 H 1.768895 0.000000 18 C 3.456754 2.733273 0.000000 19 H 4.290161 3.725128 1.090097 0.000000 20 H 3.772235 3.104169 1.089533 1.771419 0.000000 21 H 3.727071 2.506095 1.089183 1.770786 1.771798 22 C 2.752779 3.459546 2.507049 2.738097 2.763292 23 H 3.101675 3.769308 2.784137 3.127433 2.595176 24 H 3.752355 4.285917 2.716621 2.492849 3.070938 25 H 2.555476 3.754923 3.457548 3.725399 3.773040 21 22 23 24 25 21 H 0.000000 22 C 3.454639 0.000000 23 H 3.781022 1.090107 0.000000 24 H 3.714306 1.091058 1.771154 0.000000 25 H 4.291219 1.089445 1.767153 1.774037 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720536 -1.240618 -0.549554 2 8 0 -2.249267 -0.324457 -0.163596 3 6 0 -2.262266 0.843445 -0.956680 4 6 0 -2.927899 -0.157613 1.058055 5 1 0 -1.696094 0.631597 -1.859286 6 1 0 -3.289282 1.120487 -1.212324 7 1 0 -1.786251 1.674949 -0.426807 8 1 0 -2.853519 -1.091922 1.608922 9 1 0 -3.982149 0.077946 0.884628 10 1 0 -2.477819 0.646877 1.648562 11 8 0 0.183645 -1.458177 -0.840799 12 8 0 0.737575 -0.158278 -0.992777 13 6 0 1.538728 0.164271 0.153089 14 6 0 2.657208 -0.854389 0.313627 15 1 0 3.314682 -0.561544 1.132642 16 1 0 2.247734 -1.839336 0.526904 17 1 0 3.242574 -0.911353 -0.603640 18 6 0 2.091021 1.535310 -0.205458 19 1 0 1.277741 2.244186 -0.361603 20 1 0 2.724391 1.901915 0.601714 21 1 0 2.683040 1.476753 -1.117820 22 6 0 0.667089 0.238585 1.399602 23 1 0 1.265957 0.538464 2.259697 24 1 0 -0.128076 0.971883 1.256797 25 1 0 0.218695 -0.730632 1.615130 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4114828 0.8178897 0.8047895 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1887867418 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 -0.000001 0.000000 Ang= 0.01 deg. 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(RM062X) = -463.816322172 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000933 -0.000001174 0.000000069 2 8 0.000000527 -0.000001047 -0.000001204 3 6 0.000000122 0.000000247 -0.000002265 4 6 -0.000000504 -0.000000042 -0.000001084 5 1 0.000000957 -0.000001264 -0.000001576 6 1 0.000000460 -0.000001279 -0.000002689 7 1 -0.000000220 -0.000000439 -0.000001993 8 1 -0.000000395 0.000000019 -0.000000865 9 1 -0.000000323 -0.000000257 -0.000002337 10 1 -0.000000995 0.000000321 -0.000001548 11 8 0.000001027 -0.000001642 0.000000537 12 8 0.000000896 0.000000577 0.000000400 13 6 0.000000075 -0.000000185 0.000001240 14 6 0.000000350 0.000000216 0.000002288 15 1 -0.000000223 0.000000974 0.000002515 16 1 0.000000651 0.000000216 0.000002413 17 1 0.000000774 -0.000000099 0.000002318 18 6 -0.000000087 0.000000433 0.000000540 19 1 -0.000000466 0.000000245 -0.000000353 20 1 -0.000000809 0.000000936 0.000000892 21 1 0.000000259 -0.000000018 0.000000733 22 6 -0.000000639 0.000000662 0.000000361 23 1 -0.000001195 0.000001311 0.000001013 24 1 -0.000000818 0.000000650 -0.000000275 25 1 -0.000000356 0.000000638 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002689 RMS 0.000001054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000973 RMS 0.000000173 Search for a local minimum. Step number 25 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -5.91D-09 DEPred=-4.22D-11 R= 1.40D+02 Trust test= 1.40D+02 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 1 1 1 1 1 1 1 ITU= -1 0 -1 0 0 Eigenvalues --- 0.00073 0.00183 0.00270 0.00427 0.00446 Eigenvalues --- 0.00555 0.00757 0.01652 0.02847 0.03995 Eigenvalues --- 0.04649 0.05176 0.05653 0.05681 0.05700 Eigenvalues --- 0.05750 0.05762 0.05780 0.06557 0.07766 Eigenvalues --- 0.07790 0.07967 0.08095 0.08140 0.11958 Eigenvalues --- 0.14569 0.15765 0.15894 0.15999 0.16001 Eigenvalues --- 0.16004 0.16011 0.16034 0.16056 0.16091 Eigenvalues --- 0.16149 0.16200 0.16258 0.16450 0.16606 Eigenvalues --- 0.16847 0.17178 0.18526 0.19780 0.30226 Eigenvalues --- 0.30634 0.31756 0.32411 0.33802 0.33887 Eigenvalues --- 0.33921 0.33983 0.34044 0.34330 0.34376 Eigenvalues --- 0.34411 0.34468 0.34551 0.34688 0.34707 Eigenvalues --- 0.34843 0.35024 0.37188 0.38073 0.42400 Eigenvalues --- 0.44117 0.44479 0.51409 0.56333 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-7.30958519D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.15403 0.17310 -0.19071 -0.25750 0.12108 Iteration 1 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44601 0.00000 0.00001 0.00001 0.00002 3.44602 R2 1.84158 0.00000 0.00000 0.00000 0.00000 1.84158 R3 2.66789 0.00000 0.00000 0.00000 0.00000 2.66790 R4 2.65962 0.00000 0.00000 0.00000 0.00000 2.65963 R5 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R6 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R7 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R8 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R9 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R10 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R11 2.68559 0.00000 0.00000 0.00000 0.00000 2.68559 R12 2.71154 0.00000 0.00000 0.00000 0.00000 2.71154 R13 2.87489 0.00000 0.00000 0.00000 0.00000 2.87489 R14 2.87420 0.00000 0.00000 0.00000 0.00000 2.87420 R15 2.87777 0.00000 0.00000 0.00000 0.00000 2.87777 R16 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R17 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R18 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R21 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R22 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R23 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R24 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 A1 2.83454 0.00000 -0.00001 -0.00001 -0.00002 2.83452 A2 1.88014 0.00000 0.00001 0.00000 0.00000 1.88015 A3 2.27510 0.00000 0.00000 0.00000 0.00000 2.27510 A4 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A5 1.87615 0.00000 0.00000 0.00000 0.00000 1.87615 A6 1.92773 0.00000 0.00000 0.00000 0.00000 1.92773 A7 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A8 1.92249 0.00000 0.00000 0.00000 0.00000 1.92249 A9 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A10 1.90594 0.00000 0.00000 0.00000 0.00000 1.90595 A11 1.88069 0.00000 0.00000 0.00000 0.00000 1.88069 A12 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 A13 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A14 1.90845 0.00000 0.00000 0.00000 0.00000 1.90846 A15 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A16 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A17 1.76135 0.00000 0.00000 0.00000 0.00000 1.76135 A18 1.91542 0.00000 0.00000 0.00000 0.00000 1.91541 A19 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A20 1.78966 0.00000 0.00000 0.00000 0.00000 1.78966 A21 1.92310 0.00000 0.00000 0.00000 0.00000 1.92310 A22 1.94067 0.00000 0.00000 0.00000 0.00000 1.94066 A23 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A24 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565 A25 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A26 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A27 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A28 1.89959 0.00000 0.00000 0.00000 0.00000 1.89959 A29 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A30 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A31 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A32 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A33 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A34 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A35 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A36 1.89936 0.00000 0.00000 0.00000 0.00000 1.89936 A37 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A38 1.92070 0.00000 0.00000 0.00000 0.00000 1.92070 A39 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A40 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A41 1.89099 0.00000 0.00000 0.00000 0.00000 1.89099 A42 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 D1 0.40281 0.00000 0.00000 0.00000 0.00000 0.40281 D2 -2.09877 0.00000 -0.00001 0.00000 -0.00001 -2.09878 D3 0.20295 0.00000 0.00000 -0.00001 -0.00001 0.20294 D4 0.48837 0.00000 0.00001 0.00000 0.00002 0.48839 D5 2.58628 0.00000 0.00001 0.00000 0.00002 2.58629 D6 -1.58451 0.00000 0.00001 0.00000 0.00002 -1.58450 D7 3.11427 0.00000 0.00002 0.00000 0.00003 3.11430 D8 -1.07101 0.00000 0.00002 0.00001 0.00003 -1.07098 D9 1.04138 0.00000 0.00002 0.00000 0.00003 1.04141 D10 -0.64642 0.00000 0.00001 0.00000 0.00001 -0.64640 D11 -2.73201 0.00000 0.00001 0.00000 0.00001 -2.73199 D12 1.44047 0.00000 0.00001 0.00000 0.00001 1.44048 D13 -3.12385 0.00000 0.00000 0.00000 0.00000 -3.12385 D14 1.07374 0.00000 0.00000 0.00000 0.00000 1.07374 D15 -1.03696 0.00000 0.00000 0.00000 0.00000 -1.03696 D16 1.75052 0.00000 0.00000 0.00001 0.00001 1.75053 D17 1.03192 0.00000 0.00000 0.00001 0.00000 1.03193 D18 3.09881 0.00000 0.00000 0.00000 0.00000 3.09881 D19 -1.12290 0.00000 0.00000 0.00000 0.00000 -1.12290 D20 3.05801 0.00000 0.00000 0.00000 -0.00001 3.05800 D21 -1.12686 0.00000 0.00000 0.00000 0.00000 -1.12687 D22 0.96645 0.00000 0.00000 0.00000 0.00000 0.96644 D23 1.08638 0.00000 0.00000 0.00000 0.00000 1.08637 D24 -3.09850 0.00000 0.00000 0.00000 0.00000 -3.09850 D25 -1.00518 0.00000 0.00000 0.00000 0.00000 -1.00519 D26 -1.08417 0.00000 0.00000 0.00000 0.00000 -1.08417 D27 1.01415 0.00000 0.00000 0.00000 0.00000 1.01414 D28 3.10746 0.00000 0.00000 0.00000 0.00000 3.10746 D29 1.04318 0.00000 0.00000 0.00000 0.00000 1.04319 D30 3.13617 0.00000 0.00000 0.00000 0.00000 3.13617 D31 -1.05364 0.00000 0.00000 0.00000 0.00000 -1.05363 D32 3.09702 0.00000 0.00000 0.00000 0.00000 3.09702 D33 -1.09318 0.00000 0.00000 0.00000 0.00000 -1.09318 D34 1.00020 0.00000 0.00000 0.00000 0.00000 1.00020 D35 -1.00939 0.00000 0.00000 0.00000 0.00000 -1.00939 D36 1.08359 0.00000 0.00000 0.00000 0.00000 1.08359 D37 -3.10621 0.00000 0.00000 0.00000 0.00000 -3.10621 D38 -3.08620 0.00000 0.00000 0.00000 0.00000 -3.08620 D39 -0.99695 0.00000 0.00000 0.00000 0.00000 -0.99695 D40 1.10532 0.00000 0.00000 0.00000 0.00000 1.10532 D41 1.05647 0.00000 0.00000 0.00000 0.00000 1.05647 D42 -3.13746 0.00000 0.00000 0.00000 0.00000 -3.13746 D43 -1.03519 0.00000 0.00000 0.00000 0.00000 -1.03519 D44 -1.11689 0.00000 0.00000 0.00000 0.00000 -1.11689 D45 0.97236 0.00000 0.00000 0.00000 0.00000 0.97236 D46 3.07463 0.00000 0.00000 0.00000 0.00000 3.07463 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.674493D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735960 -0.977854 -0.922408 2 8 0 -2.247131 -0.246511 -0.210466 3 6 0 -2.267478 1.121636 -0.558186 4 6 0 -2.896332 -0.504955 1.011236 5 1 0 -1.723903 1.229243 -1.492569 6 1 0 -3.297464 1.470031 -0.679091 7 1 0 -1.771989 1.722679 0.211225 8 1 0 -2.817991 -1.571053 1.209270 9 1 0 -3.952055 -0.223536 0.954131 10 1 0 -2.425666 0.050071 1.829095 11 8 0 0.159362 -1.084017 -1.292310 12 8 0 0.721500 0.189518 -1.006332 13 6 0 1.551362 0.102045 0.160961 14 6 0 2.663889 -0.911338 -0.062143 15 1 0 3.342426 -0.915346 0.791312 16 1 0 2.250425 -1.909723 -0.186848 17 1 0 3.227733 -0.653108 -0.958064 18 6 0 2.107817 1.512796 0.277019 19 1 0 1.297681 2.233154 0.391367 20 1 0 2.762657 1.582190 1.145035 21 1 0 2.678411 1.767855 -0.614994 22 6 0 0.708961 -0.251727 1.379270 23 1 0 1.329904 -0.263062 2.275168 24 1 0 -0.082541 0.487037 1.514027 25 1 0 0.256781 -1.236055 1.262982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.823558 0.000000 3 C 2.624131 1.411789 0.000000 4 C 2.937656 1.407413 2.346133 0.000000 5 H 2.484430 2.023711 1.086336 3.263599 0.000000 6 H 3.551429 2.066234 1.094015 2.630338 1.787686 7 H 3.106663 2.069128 1.094877 2.620405 1.774459 8 H 3.038222 2.023844 3.267650 1.087161 4.042106 9 H 3.799166 2.064844 2.633323 1.094078 3.614080 10 H 3.388585 2.068730 2.621523 1.094749 3.593936 11 O 0.974525 2.768214 3.360565 3.870259 2.989643 12 O 1.869221 3.104238 3.162857 4.200188 2.701379 13 C 2.751673 3.832492 4.017496 4.568741 3.838241 14 C 3.507628 4.958035 5.356998 5.677443 5.087330 15 H 4.424248 5.717871 6.118943 6.256109 5.956766 16 H 3.213708 4.795293 5.453299 5.467896 5.230038 17 H 3.977134 5.540610 5.788520 6.434615 5.324250 18 C 3.965983 4.722115 4.471440 5.445356 4.230120 19 H 4.021475 4.367680 3.853242 5.046902 3.699597 20 H 4.802964 5.502682 5.330603 6.033096 5.216392 21 H 4.392191 5.336879 4.988250 6.236028 4.521129 22 C 2.812966 3.356451 3.807762 3.632866 4.044695 23 H 3.873398 4.355896 4.783978 4.417818 5.074304 24 H 2.917032 2.863113 3.077456 3.025602 3.504934 25 H 2.414152 3.069173 3.904772 3.246538 4.194504 6 7 8 9 10 6 H 0.000000 7 H 1.784256 0.000000 8 H 3.611646 3.597066 0.000000 9 H 2.442145 3.015352 1.779606 0.000000 10 H 3.011198 2.417108 1.779366 1.780529 0.000000 11 O 4.341526 3.724013 3.919150 4.763472 4.208526 12 O 4.230706 3.170254 4.531721 5.084893 4.238366 13 C 5.107659 3.697788 4.794731 5.569804 4.313018 14 C 6.448975 5.166216 5.665926 6.728789 5.514042 15 H 7.206959 5.783850 6.209297 7.329022 5.939690 16 H 6.514914 5.434392 5.268081 6.528079 5.456248 17 H 6.867587 5.657634 6.487738 7.442471 6.342211 18 C 5.489357 3.886035 5.885813 6.339982 5.010087 19 H 4.779497 3.117035 5.663894 5.823379 4.549310 20 H 6.329699 4.631927 6.410203 6.955893 5.452892 21 H 5.983635 4.526669 6.684809 7.098652 5.914047 22 C 4.822110 3.379012 3.769470 4.680449 3.181086 23 H 5.757065 4.221939 4.477947 5.444795 3.794910 24 H 4.013948 2.465429 3.436756 3.973856 2.404255 25 H 4.871058 3.738476 3.093433 4.339917 3.028222 11 12 13 14 15 11 O 0.000000 12 O 1.421153 0.000000 13 C 2.335894 1.434885 0.000000 14 C 2.795672 2.424099 1.521328 0.000000 15 H 3.808126 3.364744 2.154145 1.090327 0.000000 16 H 2.505270 2.723229 2.157978 1.087785 1.771454 17 H 3.116457 2.644533 2.152369 1.089623 1.772636 18 C 3.605927 2.306497 1.520964 2.510114 2.772117 19 H 3.890265 2.542045 2.158487 3.458327 3.775446 20 H 4.452691 3.276314 2.150923 2.772132 2.588231 21 H 3.864911 2.544365 2.155753 2.735677 3.101319 22 C 2.851684 2.426098 1.522850 2.516844 2.778709 23 H 3.843310 3.367971 2.156901 2.768177 2.584095 24 H 3.225252 2.662181 2.156072 3.461596 3.770861 25 H 2.561664 2.719928 2.163539 2.766870 3.137919 16 17 18 19 20 16 H 0.000000 17 H 1.768895 0.000000 18 C 3.456753 2.733273 0.000000 19 H 4.290161 3.725127 1.090097 0.000000 20 H 3.772234 3.104171 1.089533 1.771419 0.000000 21 H 3.727071 2.506095 1.089183 1.770786 1.771798 22 C 2.752778 3.459545 2.507050 2.738097 2.763293 23 H 3.101673 3.769308 2.784137 3.127433 2.595176 24 H 3.752354 4.285916 2.716622 2.492850 3.070940 25 H 2.555475 3.754921 3.457548 3.725399 3.773041 21 22 23 24 25 21 H 0.000000 22 C 3.454639 0.000000 23 H 3.781023 1.090107 0.000000 24 H 3.714307 1.091057 1.771154 0.000000 25 H 4.291219 1.089445 1.767153 1.774037 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720531 -1.240633 -0.549555 2 8 0 -2.249262 -0.324455 -0.163600 3 6 0 -2.262249 0.843455 -0.956674 4 6 0 -2.927912 -0.157620 1.058044 5 1 0 -1.696090 0.631606 -1.859286 6 1 0 -3.289264 1.120515 -1.212303 7 1 0 -1.786216 1.674946 -0.426797 8 1 0 -2.853542 -1.091933 1.608904 9 1 0 -3.982158 0.077943 0.884602 10 1 0 -2.477839 0.646865 1.648563 11 8 0 0.183652 -1.458183 -0.840800 12 8 0 0.737567 -0.158276 -0.992772 13 6 0 1.538725 0.164271 0.153091 14 6 0 2.657220 -0.854375 0.313609 15 1 0 3.314699 -0.561527 1.132618 16 1 0 2.247762 -1.839329 0.526882 17 1 0 3.242576 -0.911323 -0.603666 18 6 0 2.090997 1.535321 -0.205446 19 1 0 1.277706 2.244188 -0.361576 20 1 0 2.724369 1.901926 0.601724 21 1 0 2.683008 1.476782 -1.117814 22 6 0 0.667096 0.238560 1.399613 23 1 0 1.265968 0.538438 2.259705 24 1 0 -0.128080 0.971848 1.256824 25 1 0 0.218717 -0.730666 1.615134 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4114818 0.8178914 0.8047903 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1888723216 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000000 -0.000001 Ang= 0.00 deg. 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(RM062X) = -463.816322172 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000850 -0.000001193 0.000000053 2 8 0.000000283 -0.000000886 -0.000001164 3 6 0.000000255 -0.000000187 -0.000002185 4 6 -0.000000192 -0.000000100 -0.000001177 5 1 0.000000953 -0.000001338 -0.000001619 6 1 0.000000359 -0.000001142 -0.000002782 7 1 -0.000000262 -0.000000401 -0.000001988 8 1 -0.000000359 0.000000045 -0.000000855 9 1 -0.000000401 -0.000000263 -0.000002260 10 1 -0.000000927 0.000000394 -0.000001594 11 8 0.000001162 -0.000000735 0.000000592 12 8 0.000000926 -0.000000335 0.000000684 13 6 0.000000017 0.000000037 0.000000976 14 6 0.000000357 0.000000239 0.000002094 15 1 -0.000000248 0.000000840 0.000002454 16 1 0.000000685 0.000000255 0.000002469 17 1 0.000000759 -0.000000132 0.000002479 18 6 -0.000000139 0.000000397 0.000000547 19 1 -0.000000439 0.000000303 -0.000000342 20 1 -0.000000807 0.000000943 0.000000889 21 1 0.000000237 -0.000000005 0.000000785 22 6 -0.000000551 0.000000629 0.000000353 23 1 -0.000001194 0.000001298 0.000000997 24 1 -0.000000901 0.000000711 -0.000000289 25 1 -0.000000422 0.000000625 0.000000882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002782 RMS 0.000001033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000814 RMS 0.000000141 Search for a local minimum. Step number 26 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= 2.27D-10 DEPred=-1.67D-11 R=-1.35D+01 Trust test=-1.35D+01 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 1 1 1 1 1 1 ITU= 1 -1 0 -1 0 0 Eigenvalues --- 0.00064 0.00126 0.00269 0.00405 0.00421 Eigenvalues --- 0.00449 0.00914 0.01803 0.02759 0.04483 Eigenvalues --- 0.04646 0.05451 0.05600 0.05696 0.05735 Eigenvalues --- 0.05750 0.05761 0.05826 0.06475 0.07764 Eigenvalues --- 0.07794 0.08028 0.08086 0.08337 0.09719 Eigenvalues --- 0.13687 0.15487 0.15881 0.15999 0.16002 Eigenvalues --- 0.16003 0.16015 0.16037 0.16059 0.16089 Eigenvalues --- 0.16171 0.16218 0.16268 0.16452 0.16633 Eigenvalues --- 0.16821 0.17335 0.18581 0.20235 0.28895 Eigenvalues --- 0.30309 0.30886 0.32268 0.32544 0.33833 Eigenvalues --- 0.33897 0.33965 0.34063 0.34323 0.34383 Eigenvalues --- 0.34433 0.34467 0.34519 0.34591 0.34695 Eigenvalues --- 0.34748 0.34911 0.35808 0.37910 0.41179 Eigenvalues --- 0.43894 0.44533 0.51454 0.57599 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-5.16781308D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.85394 0.52900 -0.37328 -0.08891 0.07926 Iteration 1 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44602 0.00000 0.00000 0.00000 0.00000 3.44603 R2 1.84158 0.00000 0.00000 0.00000 0.00000 1.84158 R3 2.66790 0.00000 0.00000 0.00000 0.00000 2.66790 R4 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R5 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R6 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R7 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R8 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R9 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R10 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R11 2.68559 0.00000 0.00000 0.00000 0.00000 2.68559 R12 2.71154 0.00000 0.00000 0.00000 0.00000 2.71154 R13 2.87489 0.00000 0.00000 0.00000 0.00000 2.87489 R14 2.87420 0.00000 0.00000 0.00000 0.00000 2.87421 R15 2.87777 0.00000 0.00000 0.00000 0.00000 2.87777 R16 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R17 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R18 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R21 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R22 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R23 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R24 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 A1 2.83452 0.00000 0.00000 0.00000 0.00000 2.83452 A2 1.88015 0.00000 0.00000 0.00000 0.00000 1.88015 A3 2.27510 0.00000 0.00000 0.00000 0.00000 2.27511 A4 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A5 1.87615 0.00000 0.00000 0.00000 0.00000 1.87615 A6 1.92773 0.00000 0.00000 0.00000 0.00000 1.92773 A7 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A8 1.92249 0.00000 0.00000 0.00000 0.00000 1.92249 A9 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A10 1.90595 0.00000 0.00000 0.00000 0.00000 1.90595 A11 1.88069 0.00000 0.00000 0.00000 0.00000 1.88069 A12 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 A13 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A14 1.90846 0.00000 0.00000 0.00000 0.00000 1.90845 A15 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A16 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A17 1.76135 0.00000 0.00000 0.00000 0.00000 1.76135 A18 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A19 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A20 1.78966 0.00000 0.00000 0.00000 0.00000 1.78966 A21 1.92310 0.00000 0.00000 0.00000 0.00000 1.92310 A22 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A23 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A24 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565 A25 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A26 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A27 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A28 1.89959 0.00000 0.00000 0.00000 0.00000 1.89960 A29 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A30 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A31 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A32 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A33 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A34 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A35 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A36 1.89936 0.00000 0.00000 0.00000 0.00000 1.89936 A37 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A38 1.92070 0.00000 0.00000 0.00000 0.00000 1.92070 A39 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A40 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A41 1.89099 0.00000 0.00000 0.00000 0.00000 1.89099 A42 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 D1 0.40281 0.00000 -0.00001 0.00002 0.00001 0.40283 D2 -2.09878 0.00000 0.00000 0.00002 0.00001 -2.09877 D3 0.20294 0.00000 0.00002 -0.00002 0.00000 0.20293 D4 0.48839 0.00000 0.00001 -0.00001 0.00000 0.48839 D5 2.58629 0.00000 0.00001 -0.00001 0.00000 2.58629 D6 -1.58450 0.00000 0.00001 -0.00001 0.00000 -1.58450 D7 3.11430 0.00000 0.00000 0.00000 0.00000 3.11430 D8 -1.07098 0.00000 0.00000 0.00000 0.00000 -1.07098 D9 1.04141 0.00000 0.00000 0.00000 0.00000 1.04141 D10 -0.64640 0.00000 -0.00001 0.00001 0.00000 -0.64641 D11 -2.73199 0.00000 -0.00001 0.00001 0.00000 -2.73200 D12 1.44048 0.00000 -0.00001 0.00001 0.00000 1.44048 D13 -3.12385 0.00000 0.00000 0.00000 0.00000 -3.12385 D14 1.07374 0.00000 0.00000 0.00000 0.00000 1.07374 D15 -1.03696 0.00000 0.00000 0.00000 0.00000 -1.03696 D16 1.75053 0.00000 0.00000 0.00000 0.00000 1.75053 D17 1.03193 0.00000 0.00000 0.00000 0.00000 1.03192 D18 3.09881 0.00000 0.00000 0.00000 0.00000 3.09881 D19 -1.12290 0.00000 0.00000 0.00000 0.00000 -1.12290 D20 3.05800 0.00000 0.00000 0.00000 0.00000 3.05800 D21 -1.12687 0.00000 0.00000 0.00000 0.00000 -1.12687 D22 0.96644 0.00000 0.00000 0.00000 0.00000 0.96644 D23 1.08637 0.00000 0.00000 0.00000 0.00000 1.08637 D24 -3.09850 0.00000 0.00000 0.00000 0.00000 -3.09850 D25 -1.00519 0.00000 0.00000 0.00000 0.00000 -1.00519 D26 -1.08417 0.00000 0.00000 0.00000 0.00000 -1.08417 D27 1.01414 0.00000 0.00000 0.00000 0.00000 1.01414 D28 3.10746 0.00000 0.00000 0.00000 0.00000 3.10745 D29 1.04319 0.00000 0.00000 0.00000 0.00000 1.04319 D30 3.13617 0.00000 0.00000 0.00000 0.00000 3.13617 D31 -1.05363 0.00000 0.00000 0.00000 0.00000 -1.05363 D32 3.09702 0.00000 0.00000 0.00000 0.00000 3.09702 D33 -1.09318 0.00000 0.00000 0.00000 0.00000 -1.09318 D34 1.00020 0.00000 0.00000 0.00000 0.00000 1.00020 D35 -1.00939 0.00000 0.00000 0.00000 0.00000 -1.00939 D36 1.08359 0.00000 0.00000 0.00000 0.00000 1.08359 D37 -3.10621 0.00000 0.00000 0.00000 0.00000 -3.10621 D38 -3.08620 0.00000 0.00000 0.00000 0.00000 -3.08620 D39 -0.99695 0.00000 0.00000 0.00000 0.00000 -0.99695 D40 1.10532 0.00000 0.00000 0.00000 0.00000 1.10532 D41 1.05647 0.00000 0.00000 0.00000 0.00000 1.05647 D42 -3.13746 0.00000 0.00000 0.00000 0.00000 -3.13747 D43 -1.03519 0.00000 0.00000 0.00000 0.00000 -1.03520 D44 -1.11689 0.00000 0.00000 0.00000 0.00000 -1.11689 D45 0.97236 0.00000 0.00000 0.00000 0.00000 0.97236 D46 3.07463 0.00000 0.00000 0.00000 0.00000 3.07463 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.515066D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735956 -0.977853 -0.922414 2 8 0 -2.247129 -0.246513 -0.210466 3 6 0 -2.267481 1.121633 -0.558191 4 6 0 -2.896323 -0.504953 1.011241 5 1 0 -1.723910 1.229238 -1.492577 6 1 0 -3.297469 1.470024 -0.679092 7 1 0 -1.771989 1.722680 0.211215 8 1 0 -2.817978 -1.571050 1.209280 9 1 0 -3.952046 -0.223537 0.954140 10 1 0 -2.425654 0.050078 1.829095 11 8 0 0.159365 -1.084012 -1.292317 12 8 0 0.721500 0.189524 -1.006332 13 6 0 1.551360 0.102045 0.160962 14 6 0 2.663886 -0.911339 -0.062143 15 1 0 3.342423 -0.915348 0.791311 16 1 0 2.250420 -1.909723 -0.186848 17 1 0 3.227729 -0.653109 -0.958064 18 6 0 2.107818 1.512795 0.277024 19 1 0 1.297683 2.233155 0.391373 20 1 0 2.762657 1.582186 1.145042 21 1 0 2.678414 1.767855 -0.614987 22 6 0 0.708955 -0.251727 1.379268 23 1 0 1.329897 -0.263066 2.275167 24 1 0 -0.082544 0.487039 1.514025 25 1 0 0.256772 -1.236053 1.262977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.823560 0.000000 3 C 2.624132 1.411790 0.000000 4 C 2.937659 1.407413 2.346134 0.000000 5 H 2.484429 2.023711 1.086336 3.263599 0.000000 6 H 3.551430 2.066234 1.094015 2.630338 1.787687 7 H 3.106664 2.069128 1.094877 2.620404 1.774459 8 H 3.038226 2.023844 3.267651 1.087161 4.042107 9 H 3.799169 2.064844 2.633323 1.094078 3.614080 10 H 3.388587 2.068730 2.621523 1.094749 3.593935 11 O 0.974525 2.768216 3.360565 3.870261 2.989641 12 O 1.869222 3.104237 3.162858 4.200184 2.701383 13 C 2.751672 3.832488 4.017497 4.568731 3.838248 14 C 3.507623 4.958029 5.356997 5.677431 5.087334 15 H 4.424245 5.717866 6.118944 6.256097 5.956772 16 H 3.213702 4.795286 5.453297 5.467884 5.230039 17 H 3.977126 5.540604 5.788518 6.434604 5.324253 18 C 3.965985 4.722115 4.471446 5.445348 4.230134 19 H 4.021479 4.367682 3.853251 5.046896 3.699614 20 H 4.802965 5.502680 5.330609 6.033085 5.216406 21 H 4.392192 5.336880 4.988257 6.236022 4.521143 22 C 2.812965 3.356444 3.807760 3.632850 4.044699 23 H 3.873396 4.355888 4.783977 4.417800 5.074309 24 H 2.917035 2.863109 3.077457 3.025590 3.504939 25 H 2.414148 3.069160 3.904765 3.246519 4.194501 6 7 8 9 10 6 H 0.000000 7 H 1.784256 0.000000 8 H 3.611646 3.597066 0.000000 9 H 2.442145 3.015352 1.779606 0.000000 10 H 3.011198 2.417108 1.779366 1.780529 0.000000 11 O 4.341526 3.724011 3.919153 4.763475 4.208527 12 O 4.230707 3.170249 4.531717 5.084891 4.238358 13 C 5.107660 3.697787 4.794719 5.569795 4.313005 14 C 6.448974 5.166214 5.665912 6.728779 5.514029 15 H 7.206958 5.783849 6.209282 7.329011 5.939676 16 H 6.514911 5.434389 5.268067 6.528067 5.456236 17 H 6.867585 5.657629 6.487724 7.442462 6.342198 18 C 5.489364 3.886037 5.885802 6.339976 5.010073 19 H 4.779507 3.117038 5.663886 5.823376 4.549298 20 H 6.329705 4.631931 6.410188 6.955884 5.452876 21 H 5.983644 4.526670 6.684801 7.098649 5.914035 22 C 4.822106 3.379011 3.769452 4.680434 3.181070 23 H 5.757062 4.221941 4.477924 5.444777 3.794892 24 H 4.013946 2.465430 3.436743 3.973845 2.404240 25 H 4.871048 3.738472 3.093411 4.339899 3.028206 11 12 13 14 15 11 O 0.000000 12 O 1.421154 0.000000 13 C 2.335894 1.434885 0.000000 14 C 2.795669 2.424099 1.521328 0.000000 15 H 3.808125 3.364744 2.154144 1.090327 0.000000 16 H 2.505268 2.723231 2.157978 1.087785 1.771454 17 H 3.116450 2.644531 2.152369 1.089623 1.772636 18 C 3.605927 2.306497 1.520964 2.510114 2.772115 19 H 3.890267 2.542045 2.158487 3.458327 3.775444 20 H 4.452691 3.276315 2.150923 2.772133 2.588229 21 H 3.864911 2.544365 2.155753 2.735677 3.101316 22 C 2.851686 2.426097 1.522849 2.516844 2.778711 23 H 3.843311 3.367970 2.156900 2.768177 2.584098 24 H 3.225256 2.662180 2.156071 3.461596 3.770862 25 H 2.561665 2.719927 2.163539 2.766871 3.137923 16 17 18 19 20 16 H 0.000000 17 H 1.768894 0.000000 18 C 3.456754 2.733274 0.000000 19 H 4.290161 3.725128 1.090097 0.000000 20 H 3.772234 3.104173 1.089533 1.771419 0.000000 21 H 3.727072 2.506096 1.089183 1.770786 1.771798 22 C 2.752777 3.459545 2.507049 2.738097 2.763293 23 H 3.101670 3.769309 2.784137 3.127433 2.595177 24 H 3.752354 4.285915 2.716621 2.492848 3.070938 25 H 2.555475 3.754921 3.457548 3.725398 3.773041 21 22 23 24 25 21 H 0.000000 22 C 3.454639 0.000000 23 H 3.781022 1.090107 0.000000 24 H 3.714306 1.091057 1.771153 0.000000 25 H 4.291219 1.089445 1.767153 1.774037 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720528 -1.240663 -0.549498 2 8 0 -2.249261 -0.324466 -0.163581 3 6 0 -2.262253 0.843402 -0.956719 4 6 0 -2.927903 -0.157563 1.058057 5 1 0 -1.696098 0.631504 -1.859323 6 1 0 -3.289269 1.120447 -1.212358 7 1 0 -1.786216 1.674922 -0.426890 8 1 0 -2.853530 -1.091846 1.608968 9 1 0 -3.982151 0.077990 0.884608 10 1 0 -2.477827 0.646955 1.648529 11 8 0 0.183655 -1.458224 -0.840734 12 8 0 0.737567 -0.158322 -0.992766 13 6 0 1.538723 0.164279 0.153084 14 6 0 2.657216 -0.854361 0.313653 15 1 0 3.314696 -0.561472 1.132646 16 1 0 2.247757 -1.839303 0.526975 17 1 0 3.242571 -0.911356 -0.603619 18 6 0 2.090998 1.535311 -0.205518 19 1 0 1.277708 2.244172 -0.361685 20 1 0 2.724368 1.901955 0.601635 21 1 0 2.683011 1.476728 -1.117882 22 6 0 0.667091 0.238629 1.399599 23 1 0 1.265960 0.538547 2.259679 24 1 0 -0.128083 0.971913 1.256772 25 1 0 0.218708 -0.730584 1.615165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4114788 0.8178928 0.8047916 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1889823811 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 0.000000 0.000000 Ang= 0.00 deg. 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(RM062X) = -463.816322175 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000857 -0.000001172 0.000000017 2 8 0.000000269 -0.000000569 -0.000001193 3 6 0.000000416 -0.000000733 -0.000001994 4 6 -0.000000297 -0.000000039 -0.000001453 5 1 0.000000900 -0.000001275 -0.000001631 6 1 0.000000374 -0.000001058 -0.000002814 7 1 -0.000000265 -0.000000370 -0.000001948 8 1 -0.000000369 -0.000000009 -0.000000876 9 1 -0.000000385 -0.000000238 -0.000002286 10 1 -0.000000934 0.000000373 -0.000001473 11 8 0.000001220 -0.000000330 0.000000962 12 8 0.000000794 -0.000000728 0.000000375 13 6 -0.000000015 0.000000164 0.000000783 14 6 0.000000406 0.000000296 0.000002121 15 1 -0.000000179 0.000000841 0.000002540 16 1 0.000000669 0.000000169 0.000002463 17 1 0.000000807 -0.000000098 0.000002438 18 6 -0.000000249 0.000000371 0.000000516 19 1 -0.000000432 0.000000253 -0.000000348 20 1 -0.000000793 0.000000945 0.000000901 21 1 0.000000220 0.000000006 0.000000762 22 6 -0.000000579 0.000000726 0.000000492 23 1 -0.000001166 0.000001283 0.000001051 24 1 -0.000000852 0.000000638 -0.000000293 25 1 -0.000000415 0.000000552 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002814 RMS 0.000001031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000933 RMS 0.000000124 Search for a local minimum. Step number 27 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -3.12D-09 DEPred=-7.52D-12 R= 4.15D+02 Trust test= 4.15D+02 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 1 1 1 1 1 ITU= 1 1 -1 0 -1 0 0 Eigenvalues --- 0.00062 0.00075 0.00281 0.00318 0.00420 Eigenvalues --- 0.00451 0.00872 0.02202 0.03003 0.03530 Eigenvalues --- 0.04638 0.05512 0.05657 0.05697 0.05747 Eigenvalues --- 0.05753 0.05769 0.06274 0.06652 0.07728 Eigenvalues --- 0.07798 0.07905 0.08086 0.08423 0.10294 Eigenvalues --- 0.12222 0.15745 0.15900 0.16000 0.16002 Eigenvalues --- 0.16016 0.16020 0.16039 0.16063 0.16095 Eigenvalues --- 0.16192 0.16251 0.16377 0.16657 0.16812 Eigenvalues --- 0.17292 0.17860 0.18261 0.21250 0.29021 Eigenvalues --- 0.30479 0.31239 0.32580 0.33818 0.33860 Eigenvalues --- 0.33971 0.34052 0.34297 0.34344 0.34388 Eigenvalues --- 0.34421 0.34511 0.34584 0.34669 0.34762 Eigenvalues --- 0.34906 0.35342 0.37799 0.39288 0.43604 Eigenvalues --- 0.43899 0.44892 0.51490 0.57508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-5.05740823D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.70046 0.63126 0.01119 -0.35324 0.01033 Iteration 1 RMS(Cart)= 0.00001568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44603 0.00000 0.00001 0.00000 0.00001 3.44604 R2 1.84158 0.00000 0.00000 0.00000 0.00000 1.84158 R3 2.66790 0.00000 0.00000 0.00000 0.00000 2.66790 R4 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R5 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R6 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R7 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R8 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R9 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R10 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R11 2.68559 0.00000 0.00000 0.00000 0.00000 2.68559 R12 2.71154 0.00000 0.00000 0.00000 0.00000 2.71154 R13 2.87489 0.00000 0.00000 0.00000 0.00000 2.87489 R14 2.87421 0.00000 0.00000 0.00000 0.00000 2.87421 R15 2.87777 0.00000 0.00000 0.00000 0.00000 2.87777 R16 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R17 2.05562 0.00000 0.00000 0.00000 0.00000 2.05561 R18 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R21 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R22 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R23 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R24 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 A1 2.83452 0.00000 -0.00001 -0.00001 -0.00001 2.83451 A2 1.88015 0.00000 0.00000 0.00000 0.00000 1.88015 A3 2.27511 0.00000 0.00000 0.00000 0.00000 2.27511 A4 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A5 1.87615 0.00000 0.00000 0.00000 0.00000 1.87615 A6 1.92773 0.00000 0.00000 0.00000 0.00000 1.92772 A7 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A8 1.92249 0.00000 0.00000 0.00000 0.00000 1.92249 A9 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A10 1.90595 0.00000 0.00000 0.00000 0.00000 1.90595 A11 1.88069 0.00000 0.00000 0.00000 0.00000 1.88069 A12 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 A13 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A14 1.90845 0.00000 0.00000 0.00000 0.00000 1.90845 A15 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A16 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A17 1.76135 0.00000 0.00000 0.00000 0.00000 1.76135 A18 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A19 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A20 1.78966 0.00000 0.00000 0.00000 0.00000 1.78966 A21 1.92310 0.00000 0.00000 0.00000 0.00000 1.92310 A22 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A23 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A24 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565 A25 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A26 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A27 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A28 1.89960 0.00000 0.00000 0.00000 0.00000 1.89960 A29 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A30 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A31 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A32 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A33 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A34 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A35 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A36 1.89936 0.00000 0.00000 0.00000 0.00000 1.89936 A37 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A38 1.92070 0.00000 0.00000 0.00000 0.00000 1.92070 A39 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A40 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A41 1.89099 0.00000 0.00000 0.00000 0.00000 1.89099 A42 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 D1 0.40283 0.00000 -0.00001 0.00001 0.00000 0.40282 D2 -2.09877 0.00000 -0.00001 0.00001 0.00000 -2.09877 D3 0.20293 0.00000 0.00001 -0.00001 0.00000 0.20293 D4 0.48839 0.00000 0.00002 0.00000 0.00001 0.48840 D5 2.58629 0.00000 0.00002 0.00000 0.00001 2.58631 D6 -1.58450 0.00000 0.00002 0.00000 0.00001 -1.58448 D7 3.11430 0.00000 0.00002 0.00000 0.00001 3.11431 D8 -1.07098 0.00000 0.00002 0.00000 0.00001 -1.07097 D9 1.04141 0.00000 0.00002 0.00000 0.00001 1.04143 D10 -0.64641 0.00000 0.00000 0.00000 0.00000 -0.64640 D11 -2.73200 0.00000 0.00000 0.00000 0.00000 -2.73199 D12 1.44048 0.00000 0.00000 0.00000 0.00000 1.44048 D13 -3.12385 0.00000 0.00000 0.00000 0.00000 -3.12385 D14 1.07374 0.00000 0.00000 0.00000 0.00000 1.07374 D15 -1.03696 0.00000 0.00000 0.00000 0.00000 -1.03696 D16 1.75053 0.00000 0.00000 0.00000 0.00000 1.75053 D17 1.03192 0.00000 0.00000 0.00000 0.00000 1.03192 D18 3.09881 0.00000 0.00000 0.00000 0.00000 3.09881 D19 -1.12290 0.00000 0.00000 0.00000 0.00000 -1.12290 D20 3.05800 0.00000 0.00000 0.00000 0.00000 3.05800 D21 -1.12687 0.00000 0.00000 0.00000 0.00000 -1.12687 D22 0.96644 0.00000 0.00000 0.00000 0.00000 0.96644 D23 1.08637 0.00000 0.00000 0.00000 0.00000 1.08637 D24 -3.09850 0.00000 0.00000 0.00000 0.00000 -3.09850 D25 -1.00519 0.00000 0.00000 0.00000 0.00000 -1.00519 D26 -1.08417 0.00000 0.00000 0.00000 0.00000 -1.08418 D27 1.01414 0.00000 0.00000 0.00000 0.00000 1.01414 D28 3.10745 0.00000 0.00000 0.00000 0.00000 3.10745 D29 1.04319 0.00000 0.00000 0.00000 0.00000 1.04319 D30 3.13617 0.00000 0.00000 0.00000 0.00000 3.13617 D31 -1.05363 0.00000 0.00000 0.00000 0.00000 -1.05363 D32 3.09702 0.00000 0.00000 0.00000 0.00000 3.09703 D33 -1.09318 0.00000 0.00000 0.00000 0.00000 -1.09318 D34 1.00020 0.00000 0.00000 0.00000 0.00000 1.00021 D35 -1.00939 0.00000 0.00000 0.00000 0.00000 -1.00939 D36 1.08359 0.00000 0.00000 0.00000 0.00000 1.08360 D37 -3.10621 0.00000 0.00000 0.00000 0.00000 -3.10621 D38 -3.08620 0.00000 0.00000 0.00000 0.00000 -3.08620 D39 -0.99695 0.00000 0.00000 0.00000 0.00000 -0.99695 D40 1.10532 0.00000 0.00000 0.00000 0.00000 1.10532 D41 1.05647 0.00000 0.00000 0.00000 0.00000 1.05647 D42 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D43 -1.03520 0.00000 0.00000 0.00000 0.00000 -1.03519 D44 -1.11689 0.00000 0.00000 0.00000 0.00000 -1.11689 D45 0.97236 0.00000 0.00000 0.00000 0.00000 0.97236 D46 3.07463 0.00000 0.00000 0.00000 0.00000 3.07463 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.128893D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735957 -0.977869 -0.922412 2 8 0 -2.247127 -0.246512 -0.210465 3 6 0 -2.267467 1.121633 -0.558196 4 6 0 -2.896326 -0.504941 1.011242 5 1 0 -1.723906 1.229227 -1.492589 6 1 0 -3.297453 1.470035 -0.679085 7 1 0 -1.771959 1.722676 0.211202 8 1 0 -2.817991 -1.571037 1.209287 9 1 0 -3.952047 -0.223516 0.954138 10 1 0 -2.425654 0.050091 1.829094 11 8 0 0.159366 -1.084024 -1.292313 12 8 0 0.721493 0.189517 -1.006329 13 6 0 1.551356 0.102042 0.160963 14 6 0 2.663890 -0.911332 -0.062148 15 1 0 3.342430 -0.915336 0.791305 16 1 0 2.250433 -1.909719 -0.186854 17 1 0 3.227728 -0.653094 -0.958070 18 6 0 2.107802 1.512796 0.277028 19 1 0 1.297661 2.233148 0.391384 20 1 0 2.762645 1.582190 1.145042 21 1 0 2.678391 1.767865 -0.614985 22 6 0 0.708957 -0.251741 1.379270 23 1 0 1.329901 -0.263076 2.275168 24 1 0 -0.082548 0.487017 1.514030 25 1 0 0.256783 -1.236071 1.262978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.823564 0.000000 3 C 2.624135 1.411790 0.000000 4 C 2.937664 1.407413 2.346133 0.000000 5 H 2.484435 2.023711 1.086336 3.263598 0.000000 6 H 3.551436 2.066234 1.094015 2.630331 1.787687 7 H 3.106658 2.069128 1.094877 2.620409 1.774459 8 H 3.038232 2.023844 3.267651 1.087161 4.042107 9 H 3.799174 2.064844 2.633323 1.094078 3.614076 10 H 3.388593 2.068731 2.621522 1.094749 3.593938 11 O 0.974525 2.768217 3.360561 3.870265 2.989641 12 O 1.869222 3.104227 3.162839 4.200176 2.701374 13 C 2.751674 3.832482 4.017482 4.568728 3.838244 14 C 3.507627 4.958031 5.356986 5.677440 5.087328 15 H 4.424249 5.717868 6.118933 6.256107 5.956768 16 H 3.213708 4.795296 5.453294 5.467904 5.230038 17 H 3.977129 5.540601 5.788500 6.434608 5.324239 18 C 3.965985 4.722099 4.471419 5.445331 4.230123 19 H 4.021478 4.367660 3.853220 5.046868 3.699605 20 H 4.802966 5.502669 5.330587 6.033073 5.216399 21 H 4.392191 5.336860 4.988221 6.236003 4.521121 22 C 2.812966 3.356444 3.807760 3.632854 4.044708 23 H 3.873398 4.355889 4.783976 4.417805 5.074317 24 H 2.917034 2.863101 3.077455 3.025578 3.504952 25 H 2.414152 3.069173 3.904777 3.246540 4.194517 6 7 8 9 10 6 H 0.000000 7 H 1.784257 0.000000 8 H 3.611641 3.597069 0.000000 9 H 2.442136 3.015361 1.779606 0.000000 10 H 3.011186 2.417113 1.779366 1.780529 0.000000 11 O 4.341527 3.723995 3.919162 4.763478 4.208530 12 O 4.230690 3.170215 4.531716 5.084880 4.238349 13 C 5.107644 3.697756 4.794723 5.569790 4.313000 14 C 6.448963 5.166186 5.665931 6.728785 5.514036 15 H 7.206947 5.783822 6.209302 7.329019 5.939685 16 H 6.514911 5.434371 5.268096 6.528086 5.456253 17 H 6.867568 5.657592 6.487740 7.442462 6.342199 18 C 5.489331 3.885990 5.885793 6.339954 5.010054 19 H 4.779468 3.116987 5.663865 5.823343 4.549266 20 H 6.329676 4.631891 6.410184 6.955868 5.452862 21 H 5.983604 4.526614 6.684792 7.098623 5.914013 22 C 4.822101 3.379001 3.769456 4.680438 3.181075 23 H 5.757055 4.221931 4.477931 5.444783 3.794898 24 H 4.013937 2.465425 3.436728 3.973834 2.404229 25 H 4.871058 3.738477 3.093431 4.339919 3.028229 11 12 13 14 15 11 O 0.000000 12 O 1.421154 0.000000 13 C 2.335894 1.434885 0.000000 14 C 2.795670 2.424098 1.521328 0.000000 15 H 3.808125 3.364743 2.154144 1.090327 0.000000 16 H 2.505270 2.723231 2.157978 1.087784 1.771454 17 H 3.116451 2.644529 2.152368 1.089622 1.772636 18 C 3.605927 2.306497 1.520964 2.510114 2.772114 19 H 3.890267 2.542046 2.158487 3.458327 3.775443 20 H 4.452691 3.276314 2.150923 2.772131 2.588227 21 H 3.864910 2.544363 2.155753 2.735679 3.101317 22 C 2.851684 2.426097 1.522849 2.516845 2.778712 23 H 3.843310 3.367970 2.156900 2.768178 2.584099 24 H 3.225253 2.662180 2.156071 3.461596 3.770863 25 H 2.561663 2.719928 2.163539 2.766872 3.137924 16 17 18 19 20 16 H 0.000000 17 H 1.768894 0.000000 18 C 3.456753 2.733273 0.000000 19 H 4.290161 3.725128 1.090097 0.000000 20 H 3.772232 3.104171 1.089533 1.771419 0.000000 21 H 3.727073 2.506097 1.089183 1.770785 1.771798 22 C 2.752778 3.459544 2.507049 2.738095 2.763294 23 H 3.101672 3.769309 2.784137 3.127429 2.595177 24 H 3.752354 4.285915 2.716621 2.492846 3.070941 25 H 2.555476 3.754921 3.457548 3.725397 3.773042 21 22 23 24 25 21 H 0.000000 22 C 3.454639 0.000000 23 H 3.781023 1.090107 0.000000 24 H 3.714305 1.091057 1.771153 0.000000 25 H 4.291219 1.089445 1.767153 1.774037 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720527 -1.240692 -0.549457 2 8 0 -2.249258 -0.324472 -0.163572 3 6 0 -2.262240 0.843371 -0.956746 4 6 0 -2.927905 -0.157527 1.058058 5 1 0 -1.696095 0.631438 -1.859347 6 1 0 -3.289255 1.120422 -1.212385 7 1 0 -1.786188 1.674901 -0.426946 8 1 0 -2.853539 -1.091792 1.609000 9 1 0 -3.982150 0.078027 0.884597 10 1 0 -2.477827 0.647008 1.648507 11 8 0 0.183658 -1.458254 -0.840688 12 8 0 0.737560 -0.158352 -0.992758 13 6 0 1.538719 0.164284 0.153080 14 6 0 2.657223 -0.854341 0.313667 15 1 0 3.314705 -0.561426 1.132648 16 1 0 2.247775 -1.839283 0.527015 17 1 0 3.242573 -0.911353 -0.603608 18 6 0 2.090979 1.535313 -0.205559 19 1 0 1.277682 2.244163 -0.361734 20 1 0 2.724354 1.901981 0.601581 21 1 0 2.682985 1.476714 -1.117926 22 6 0 0.667094 0.238657 1.399598 23 1 0 1.265965 0.538602 2.259667 24 1 0 -0.128088 0.971929 1.256757 25 1 0 0.218722 -0.730556 1.615191 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4114776 0.8178953 0.8047935 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1892342441 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000000 -0.000001 Ang= 0.00 deg. 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(RM062X) = -463.816322177 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001158 -0.000000889 0.000000106 2 8 0.000000049 -0.000000288 -0.000001131 3 6 0.000000411 -0.000001273 -0.000001837 4 6 -0.000000211 -0.000000150 -0.000001525 5 1 0.000000985 -0.000001191 -0.000001764 6 1 0.000000248 -0.000001015 -0.000002897 7 1 -0.000000294 -0.000000230 -0.000001891 8 1 -0.000000315 0.000000044 -0.000000888 9 1 -0.000000355 -0.000000293 -0.000002230 10 1 -0.000000922 0.000000420 -0.000001473 11 8 0.000001011 -0.000000216 0.000000558 12 8 0.000000548 -0.000001241 0.000000466 13 6 0.000000156 0.000000426 0.000000841 14 6 0.000000188 0.000000350 0.000002076 15 1 -0.000000068 0.000000821 0.000002696 16 1 0.000000562 0.000000014 0.000002491 17 1 0.000000999 -0.000000078 0.000002246 18 6 -0.000000252 0.000000307 0.000000663 19 1 -0.000000512 0.000000366 -0.000000357 20 1 -0.000000759 0.000000906 0.000000959 21 1 0.000000381 -0.000000018 0.000000622 22 6 -0.000000587 0.000000694 0.000000823 23 1 -0.000001193 0.000001266 0.000000947 24 1 -0.000000832 0.000000739 -0.000000311 25 1 -0.000000396 0.000000529 0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002897 RMS 0.000001034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000105 Search for a local minimum. Step number 28 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -1.77D-09 DEPred=-1.13D-11 R= 1.57D+02 Trust test= 1.57D+02 RLast= 3.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 1 1 1 1 ITU= 1 1 1 -1 0 -1 0 0 Eigenvalues --- 0.00042 0.00110 0.00258 0.00381 0.00437 Eigenvalues --- 0.00455 0.00749 0.02102 0.02921 0.04122 Eigenvalues --- 0.04642 0.05442 0.05644 0.05699 0.05740 Eigenvalues --- 0.05751 0.05775 0.05985 0.07163 0.07448 Eigenvalues --- 0.07774 0.07903 0.08102 0.08443 0.09185 Eigenvalues --- 0.12720 0.15723 0.15965 0.16002 0.16005 Eigenvalues --- 0.16015 0.16040 0.16065 0.16075 0.16128 Eigenvalues --- 0.16209 0.16263 0.16371 0.16534 0.16732 Eigenvalues --- 0.17206 0.17559 0.18028 0.20728 0.29706 Eigenvalues --- 0.30548 0.32085 0.32768 0.33860 0.33869 Eigenvalues --- 0.33992 0.34086 0.34327 0.34336 0.34396 Eigenvalues --- 0.34486 0.34554 0.34599 0.34715 0.34765 Eigenvalues --- 0.35030 0.35298 0.37144 0.38065 0.43254 Eigenvalues --- 0.44182 0.45049 0.51779 0.59440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.61541164D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.32298 0.59697 0.35353 -0.16806 -0.10542 Iteration 1 RMS(Cart)= 0.00001132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44604 0.00000 0.00000 -0.00001 -0.00001 3.44603 R2 1.84158 0.00000 0.00000 0.00000 0.00000 1.84159 R3 2.66790 0.00000 0.00000 0.00000 0.00000 2.66790 R4 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R5 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R6 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R7 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R8 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R9 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R10 2.06878 0.00000 0.00000 0.00000 0.00000 2.06877 R11 2.68559 0.00000 0.00000 0.00000 0.00000 2.68559 R12 2.71154 0.00000 0.00000 0.00000 0.00000 2.71154 R13 2.87489 0.00000 0.00000 0.00000 0.00000 2.87489 R14 2.87421 0.00000 0.00000 0.00000 0.00000 2.87421 R15 2.87777 0.00000 0.00000 0.00000 0.00000 2.87777 R16 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R17 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R18 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R21 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R22 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R23 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R24 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 A1 2.83451 0.00000 0.00000 0.00000 0.00001 2.83451 A2 1.88015 0.00000 0.00000 0.00000 0.00000 1.88014 A3 2.27511 0.00000 0.00000 0.00000 0.00000 2.27511 A4 1.96612 0.00000 0.00000 0.00000 0.00000 1.96611 A5 1.87615 0.00000 0.00000 0.00000 0.00000 1.87615 A6 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A7 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A8 1.92249 0.00000 0.00000 0.00000 0.00000 1.92249 A9 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A10 1.90595 0.00000 0.00000 0.00000 0.00000 1.90595 A11 1.88069 0.00000 0.00000 0.00000 0.00000 1.88069 A12 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 A13 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A14 1.90845 0.00000 0.00000 0.00000 0.00000 1.90845 A15 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A16 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A17 1.76135 0.00000 0.00000 0.00000 0.00000 1.76134 A18 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A19 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A20 1.78966 0.00000 0.00000 0.00000 0.00000 1.78966 A21 1.92310 0.00000 0.00000 0.00000 0.00000 1.92310 A22 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A23 1.94669 0.00000 0.00000 0.00000 0.00000 1.94670 A24 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565 A25 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A26 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A27 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A28 1.89960 0.00000 0.00000 0.00000 0.00000 1.89960 A29 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A30 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A31 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A32 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A33 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A34 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A35 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A36 1.89936 0.00000 0.00000 0.00000 0.00000 1.89936 A37 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A38 1.92070 0.00000 0.00000 0.00000 0.00000 1.92070 A39 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A40 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A41 1.89099 0.00000 0.00000 0.00000 0.00000 1.89099 A42 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 D1 0.40282 0.00000 0.00000 0.00001 0.00001 0.40283 D2 -2.09877 0.00000 0.00000 0.00001 0.00000 -2.09877 D3 0.20293 0.00000 0.00000 -0.00001 0.00000 0.20293 D4 0.48840 0.00000 0.00000 -0.00002 -0.00002 0.48838 D5 2.58631 0.00000 0.00000 -0.00002 -0.00002 2.58628 D6 -1.58448 0.00000 0.00000 -0.00002 -0.00002 -1.58451 D7 3.11431 0.00000 0.00000 -0.00002 -0.00002 3.11429 D8 -1.07097 0.00000 0.00000 -0.00002 -0.00002 -1.07099 D9 1.04143 0.00000 0.00000 -0.00002 -0.00002 1.04141 D10 -0.64640 0.00000 0.00000 -0.00002 -0.00002 -0.64643 D11 -2.73199 0.00000 0.00000 -0.00002 -0.00002 -2.73202 D12 1.44048 0.00000 0.00000 -0.00002 -0.00002 1.44046 D13 -3.12385 0.00000 0.00000 -0.00002 -0.00002 -3.12388 D14 1.07374 0.00000 0.00000 -0.00002 -0.00002 1.07372 D15 -1.03696 0.00000 0.00000 -0.00002 -0.00002 -1.03699 D16 1.75053 0.00000 0.00000 0.00000 0.00000 1.75054 D17 1.03192 0.00000 0.00000 0.00000 0.00000 1.03192 D18 3.09881 0.00000 0.00000 0.00000 0.00000 3.09881 D19 -1.12290 0.00000 0.00000 0.00000 0.00000 -1.12290 D20 3.05800 0.00000 0.00000 0.00000 0.00000 3.05799 D21 -1.12687 0.00000 0.00000 0.00000 0.00000 -1.12688 D22 0.96644 0.00000 0.00000 0.00000 0.00000 0.96643 D23 1.08637 0.00000 0.00000 0.00000 0.00000 1.08636 D24 -3.09850 0.00000 0.00000 0.00000 0.00000 -3.09851 D25 -1.00519 0.00000 0.00000 0.00000 0.00000 -1.00520 D26 -1.08418 0.00000 0.00000 0.00000 0.00000 -1.08418 D27 1.01414 0.00000 0.00000 0.00000 0.00000 1.01414 D28 3.10745 0.00000 0.00000 0.00000 0.00000 3.10745 D29 1.04319 0.00000 0.00000 0.00000 0.00000 1.04319 D30 3.13617 0.00000 0.00000 0.00000 0.00000 3.13617 D31 -1.05363 0.00000 0.00000 0.00000 0.00000 -1.05363 D32 3.09703 0.00000 0.00000 0.00000 0.00000 3.09702 D33 -1.09318 0.00000 0.00000 0.00000 0.00000 -1.09318 D34 1.00021 0.00000 0.00000 0.00000 0.00000 1.00020 D35 -1.00939 0.00000 0.00000 0.00000 0.00000 -1.00939 D36 1.08360 0.00000 0.00000 0.00000 0.00000 1.08360 D37 -3.10621 0.00000 0.00000 0.00000 0.00000 -3.10621 D38 -3.08620 0.00000 0.00000 0.00000 0.00000 -3.08620 D39 -0.99695 0.00000 0.00000 0.00000 0.00000 -0.99695 D40 1.10532 0.00000 0.00000 0.00000 0.00000 1.10532 D41 1.05647 0.00000 0.00000 0.00000 0.00000 1.05647 D42 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D43 -1.03519 0.00000 0.00000 0.00000 0.00000 -1.03519 D44 -1.11689 0.00000 0.00000 0.00000 0.00000 -1.11689 D45 0.97236 0.00000 0.00000 0.00000 0.00000 0.97236 D46 3.07463 0.00000 0.00000 0.00000 0.00000 3.07463 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.347192D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735958 -0.977863 -0.922409 2 8 0 -2.247128 -0.246515 -0.210463 3 6 0 -2.267472 1.121630 -0.558196 4 6 0 -2.896330 -0.504945 1.011242 5 1 0 -1.723890 1.229227 -1.492576 6 1 0 -3.297458 1.470022 -0.679109 7 1 0 -1.771986 1.722678 0.211213 8 1 0 -2.818013 -1.571043 1.209277 9 1 0 -3.952047 -0.223502 0.954141 10 1 0 -2.425649 0.050072 1.829099 11 8 0 0.159364 -1.084020 -1.292310 12 8 0 0.721495 0.189520 -1.006328 13 6 0 1.551359 0.102043 0.160963 14 6 0 2.663890 -0.911333 -0.062149 15 1 0 3.342434 -0.915335 0.791300 16 1 0 2.250432 -1.909720 -0.186851 17 1 0 3.227724 -0.653098 -0.958075 18 6 0 2.107809 1.512797 0.277027 19 1 0 1.297670 2.233150 0.391384 20 1 0 2.762652 1.582189 1.145040 21 1 0 2.678397 1.767864 -0.614986 22 6 0 0.708961 -0.251736 1.379271 23 1 0 1.329905 -0.263072 2.275169 24 1 0 -0.082543 0.487025 1.514031 25 1 0 0.256783 -1.236065 1.262981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.823559 0.000000 3 C 2.624130 1.411791 0.000000 4 C 2.937664 1.407414 2.346134 0.000000 5 H 2.484421 2.023711 1.086336 3.263598 0.000000 6 H 3.551424 2.066234 1.094014 2.630339 1.787687 7 H 3.106666 2.069129 1.094877 2.620401 1.774459 8 H 3.038240 2.023845 3.267652 1.087161 4.042107 9 H 3.799174 2.064844 2.633312 1.094078 3.614073 10 H 3.388584 2.068730 2.621532 1.094749 3.593939 11 O 0.974525 2.768215 3.360559 3.870265 2.989627 12 O 1.869223 3.104230 3.162843 4.200182 2.701358 13 C 2.751674 3.832486 4.017489 4.568736 3.838228 14 C 3.507626 4.958031 5.356990 5.677444 5.087312 15 H 4.424250 5.717871 6.118939 6.256115 5.956751 16 H 3.213710 4.795294 5.453296 5.467905 5.230024 17 H 3.977125 5.540599 5.788501 6.434610 5.324221 18 C 3.965986 4.722107 4.471430 5.445343 4.230109 19 H 4.021479 4.367671 3.853234 5.046883 3.699593 20 H 4.802967 5.502676 5.330598 6.033085 5.216385 21 H 4.392192 5.336868 4.988233 6.236014 4.521109 22 C 2.812967 3.356447 3.807764 3.632862 4.044691 23 H 3.873399 4.355892 4.783981 4.417814 5.074301 24 H 2.917035 2.863108 3.077461 3.025591 3.504936 25 H 2.414153 3.069171 3.904776 3.246542 4.194500 6 7 8 9 10 6 H 0.000000 7 H 1.784257 0.000000 8 H 3.611641 3.597069 0.000000 9 H 2.442133 3.015331 1.779606 0.000000 10 H 3.011215 2.417114 1.779366 1.780529 0.000000 11 O 4.341517 3.724011 3.919172 4.763479 4.208521 12 O 4.230690 3.170241 4.531733 5.084881 4.238349 13 C 5.107652 3.697784 4.794746 5.569792 4.313000 14 C 6.448966 5.166212 5.665951 6.728787 5.514030 15 H 7.206955 5.783849 6.209329 7.329024 5.939682 16 H 6.514910 5.434393 5.268112 6.528088 5.456241 17 H 6.867566 5.657619 6.487755 7.442461 6.342193 18 C 5.489347 3.886025 5.885820 6.339957 5.010062 19 H 4.779489 3.117023 5.663893 5.823346 4.549281 20 H 6.329695 4.631924 6.410212 6.955871 5.452869 21 H 5.983617 4.526650 6.684816 7.098625 5.914021 22 C 4.822113 3.379019 3.769484 4.680440 3.181071 23 H 5.757070 4.221948 4.477961 5.444786 3.794894 24 H 4.013954 2.465440 3.436760 3.973838 2.404234 25 H 4.871062 3.738486 3.093455 4.339921 3.028213 11 12 13 14 15 11 O 0.000000 12 O 1.421155 0.000000 13 C 2.335894 1.434885 0.000000 14 C 2.795669 2.424098 1.521328 0.000000 15 H 3.808125 3.364742 2.154144 1.090327 0.000000 16 H 2.505271 2.723233 2.157978 1.087784 1.771454 17 H 3.116446 2.644526 2.152367 1.089622 1.772636 18 C 3.605928 2.306497 1.520964 2.510114 2.772111 19 H 3.890268 2.542046 2.158487 3.458327 3.775441 20 H 4.452691 3.276314 2.150923 2.772131 2.588224 21 H 3.864911 2.544364 2.155753 2.735679 3.101313 22 C 2.851683 2.426096 1.522849 2.516845 2.778715 23 H 3.843309 3.367970 2.156900 2.768179 2.584103 24 H 3.225253 2.662179 2.156070 3.461596 3.770865 25 H 2.561664 2.719928 2.163540 2.766873 3.137928 16 17 18 19 20 16 H 0.000000 17 H 1.768894 0.000000 18 C 3.456754 2.733275 0.000000 19 H 4.290161 3.725128 1.090097 0.000000 20 H 3.772232 3.104174 1.089533 1.771419 0.000000 21 H 3.727074 2.506098 1.089183 1.770785 1.771798 22 C 2.752777 3.459544 2.507049 2.738094 2.763294 23 H 3.101670 3.769310 2.784136 3.127429 2.595177 24 H 3.752354 4.285914 2.716620 2.492845 3.070940 25 H 2.555477 3.754921 3.457548 3.725397 3.773042 21 22 23 24 25 21 H 0.000000 22 C 3.454639 0.000000 23 H 3.781022 1.090107 0.000000 24 H 3.714304 1.091057 1.771153 0.000000 25 H 4.291220 1.089445 1.767153 1.774037 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720529 -1.240681 -0.549466 2 8 0 -2.249259 -0.324471 -0.163573 3 6 0 -2.262244 0.843378 -0.956741 4 6 0 -2.927910 -0.157534 1.058056 5 1 0 -1.696078 0.631457 -1.859332 6 1 0 -3.289258 1.120414 -1.212397 7 1 0 -1.786214 1.674911 -0.426927 8 1 0 -2.853563 -1.091809 1.608983 9 1 0 -3.982150 0.078040 0.884593 10 1 0 -2.477822 0.646983 1.648520 11 8 0 0.183655 -1.458245 -0.840697 12 8 0 0.737562 -0.158343 -0.992759 13 6 0 1.538722 0.164283 0.153081 14 6 0 2.657222 -0.854349 0.313661 15 1 0 3.314708 -0.561439 1.132641 16 1 0 2.247771 -1.839289 0.527007 17 1 0 3.242567 -0.911359 -0.603616 18 6 0 2.090988 1.535311 -0.205548 19 1 0 1.277694 2.244165 -0.361719 20 1 0 2.724364 1.901971 0.601594 21 1 0 2.682994 1.476716 -1.117916 22 6 0 0.667096 0.238651 1.399599 23 1 0 1.265969 0.538589 2.259670 24 1 0 -0.128082 0.971927 1.256762 25 1 0 0.218720 -0.730561 1.615187 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4114805 0.8178935 0.8047919 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1890693097 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 0.000001 Ang= 0.00 deg. 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(RM062X) = -463.816322176 A.U. after 3 cycles NFock= 3 Conv=0.23D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001180 -0.000001137 0.000000070 2 8 -0.000000254 0.000000058 -0.000001063 3 6 0.000000675 -0.000001865 -0.000001642 4 6 -0.000000159 -0.000000101 -0.000001825 5 1 0.000000837 -0.000001145 -0.000001840 6 1 0.000000201 -0.000000892 -0.000002805 7 1 -0.000000184 -0.000000185 -0.000001960 8 1 -0.000000237 0.000000072 -0.000000845 9 1 -0.000000361 -0.000000348 -0.000002237 10 1 -0.000000954 0.000000511 -0.000001412 11 8 0.000001235 0.000000185 0.000000680 12 8 0.000000338 -0.000001454 0.000000292 13 6 0.000000148 0.000000583 0.000000792 14 6 0.000000229 0.000000428 0.000002114 15 1 0.000000023 0.000000803 0.000002801 16 1 0.000000505 -0.000000086 0.000002455 17 1 0.000001087 -0.000000046 0.000002164 18 6 -0.000000368 0.000000228 0.000000641 19 1 -0.000000505 0.000000318 -0.000000350 20 1 -0.000000759 0.000000900 0.000000946 21 1 0.000000353 -0.000000033 0.000000625 22 6 -0.000000637 0.000000756 0.000000995 23 1 -0.000001194 0.000001262 0.000000942 24 1 -0.000000858 0.000000686 -0.000000283 25 1 -0.000000340 0.000000501 0.000000742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002805 RMS 0.000001057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000753 RMS 0.000000165 Search for a local minimum. Step number 29 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= 4.03D-10 DEPred=-8.35D-12 R=-4.82D+01 Trust test=-4.82D+01 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 1 1 1 ITU= 1 1 1 1 -1 0 -1 0 0 Eigenvalues --- 0.00042 0.00051 0.00269 0.00413 0.00451 Eigenvalues --- 0.00582 0.00923 0.02013 0.02752 0.03442 Eigenvalues --- 0.04636 0.05303 0.05612 0.05682 0.05710 Eigenvalues --- 0.05747 0.05774 0.05804 0.06409 0.07690 Eigenvalues --- 0.07789 0.07979 0.08116 0.08177 0.08768 Eigenvalues --- 0.11520 0.15874 0.15984 0.16003 0.16012 Eigenvalues --- 0.16013 0.16026 0.16066 0.16111 0.16204 Eigenvalues --- 0.16220 0.16248 0.16390 0.16467 0.16683 Eigenvalues --- 0.17006 0.17711 0.18051 0.20965 0.29273 Eigenvalues --- 0.30622 0.32054 0.32734 0.33863 0.33892 Eigenvalues --- 0.34003 0.34101 0.34332 0.34380 0.34399 Eigenvalues --- 0.34498 0.34554 0.34601 0.34731 0.34867 Eigenvalues --- 0.35010 0.35270 0.36864 0.38148 0.43848 Eigenvalues --- 0.44618 0.49693 0.52484 0.62492 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-5.41812526D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.31411 0.50410 0.20054 -0.17331 0.15455 Iteration 1 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44603 0.00000 0.00000 0.00000 0.00001 3.44603 R2 1.84159 0.00000 0.00000 0.00000 0.00000 1.84158 R3 2.66790 0.00000 0.00000 0.00000 0.00000 2.66790 R4 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R5 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R6 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R7 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R8 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R9 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R10 2.06877 0.00000 0.00000 0.00000 0.00000 2.06878 R11 2.68559 0.00000 0.00000 0.00000 0.00000 2.68559 R12 2.71154 0.00000 0.00000 0.00000 0.00000 2.71154 R13 2.87489 0.00000 0.00000 0.00000 0.00000 2.87489 R14 2.87421 0.00000 0.00000 0.00000 0.00000 2.87421 R15 2.87777 0.00000 0.00000 0.00000 0.00000 2.87777 R16 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R17 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R18 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R21 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R22 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R23 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R24 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 A1 2.83451 0.00000 0.00000 0.00000 0.00000 2.83451 A2 1.88014 0.00000 0.00000 0.00000 0.00000 1.88014 A3 2.27511 0.00000 0.00000 0.00000 -0.00001 2.27510 A4 1.96611 0.00000 0.00000 0.00000 0.00000 1.96612 A5 1.87615 0.00000 0.00000 0.00000 0.00000 1.87615 A6 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A7 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A8 1.92249 0.00000 0.00000 0.00000 0.00000 1.92249 A9 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A10 1.90595 0.00000 0.00000 0.00000 0.00000 1.90595 A11 1.88069 0.00000 0.00000 0.00000 0.00000 1.88069 A12 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 A13 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A14 1.90845 0.00000 0.00000 0.00000 0.00000 1.90845 A15 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A16 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A17 1.76134 0.00000 0.00000 0.00000 0.00000 1.76135 A18 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A19 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A20 1.78966 0.00000 0.00000 0.00000 0.00000 1.78966 A21 1.92310 0.00000 0.00000 0.00000 0.00000 1.92310 A22 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A23 1.94670 0.00000 0.00000 0.00000 0.00000 1.94670 A24 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565 A25 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A26 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A27 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A28 1.89960 0.00000 0.00000 0.00000 0.00000 1.89960 A29 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A30 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A31 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A32 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A33 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A34 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A35 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A36 1.89936 0.00000 0.00000 0.00000 0.00000 1.89936 A37 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A38 1.92070 0.00000 0.00000 0.00000 0.00000 1.92070 A39 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A40 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A41 1.89099 0.00000 0.00000 0.00000 0.00000 1.89099 A42 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 D1 0.40283 0.00000 0.00000 -0.00002 -0.00003 0.40280 D2 -2.09877 0.00000 0.00000 -0.00002 -0.00002 -2.09878 D3 0.20293 0.00000 0.00000 0.00002 0.00003 0.20295 D4 0.48838 0.00000 0.00001 0.00000 0.00002 0.48839 D5 2.58628 0.00000 0.00001 0.00000 0.00001 2.58630 D6 -1.58451 0.00000 0.00001 0.00000 0.00001 -1.58449 D7 3.11429 0.00000 0.00001 0.00000 0.00000 3.11429 D8 -1.07099 0.00000 0.00001 0.00000 0.00000 -1.07099 D9 1.04141 0.00000 0.00001 0.00000 0.00000 1.04141 D10 -0.64643 0.00000 0.00001 -0.00001 0.00000 -0.64642 D11 -2.73202 0.00000 0.00001 -0.00001 0.00000 -2.73201 D12 1.44046 0.00000 0.00001 -0.00001 0.00000 1.44047 D13 -3.12388 0.00000 0.00002 0.00000 0.00002 -3.12386 D14 1.07372 0.00000 0.00002 0.00000 0.00002 1.07374 D15 -1.03699 0.00000 0.00002 0.00000 0.00002 -1.03697 D16 1.75054 0.00000 0.00000 0.00000 -0.00001 1.75053 D17 1.03192 0.00000 0.00000 0.00000 0.00000 1.03192 D18 3.09881 0.00000 0.00000 0.00000 0.00000 3.09881 D19 -1.12290 0.00000 0.00000 0.00000 0.00000 -1.12290 D20 3.05799 0.00000 0.00000 0.00000 0.00000 3.05799 D21 -1.12688 0.00000 0.00000 0.00000 0.00000 -1.12688 D22 0.96643 0.00000 0.00000 0.00000 0.00000 0.96643 D23 1.08636 0.00000 0.00000 0.00000 0.00000 1.08636 D24 -3.09851 0.00000 0.00000 0.00000 0.00000 -3.09851 D25 -1.00520 0.00000 0.00000 0.00000 0.00000 -1.00520 D26 -1.08418 0.00000 0.00000 0.00000 0.00000 -1.08418 D27 1.01414 0.00000 0.00000 0.00000 0.00000 1.01413 D28 3.10745 0.00000 0.00000 0.00000 0.00000 3.10745 D29 1.04319 0.00000 0.00000 0.00000 0.00000 1.04319 D30 3.13617 0.00000 0.00000 0.00000 0.00000 3.13617 D31 -1.05363 0.00000 0.00000 0.00000 0.00000 -1.05363 D32 3.09702 0.00000 0.00000 0.00000 0.00000 3.09702 D33 -1.09318 0.00000 0.00000 0.00000 0.00000 -1.09318 D34 1.00020 0.00000 0.00000 0.00000 0.00000 1.00020 D35 -1.00939 0.00000 0.00000 0.00000 0.00000 -1.00939 D36 1.08360 0.00000 0.00000 0.00000 0.00000 1.08359 D37 -3.10621 0.00000 0.00000 0.00000 0.00000 -3.10621 D38 -3.08620 0.00000 0.00000 0.00000 0.00000 -3.08620 D39 -0.99695 0.00000 0.00000 0.00000 0.00000 -0.99695 D40 1.10532 0.00000 0.00000 0.00000 0.00000 1.10532 D41 1.05647 0.00000 0.00000 0.00000 0.00000 1.05647 D42 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D43 -1.03519 0.00000 0.00000 0.00000 0.00000 -1.03520 D44 -1.11689 0.00000 0.00000 0.00000 0.00000 -1.11689 D45 0.97236 0.00000 0.00000 0.00000 0.00000 0.97236 D46 3.07463 0.00000 0.00000 0.00000 0.00000 3.07463 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.160764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735957 -0.977863 -0.922410 2 8 0 -2.247131 -0.246515 -0.210467 3 6 0 -2.267472 1.121631 -0.558196 4 6 0 -2.896326 -0.504946 1.011242 5 1 0 -1.723900 1.229228 -1.492582 6 1 0 -3.297458 1.470028 -0.679098 7 1 0 -1.771976 1.722675 0.211209 8 1 0 -2.817996 -1.571044 1.209281 9 1 0 -3.952045 -0.223514 0.954144 10 1 0 -2.425646 0.050078 1.829095 11 8 0 0.159365 -1.084017 -1.292314 12 8 0 0.721494 0.189522 -1.006328 13 6 0 1.551357 0.102044 0.160963 14 6 0 2.663887 -0.911334 -0.062148 15 1 0 3.342430 -0.915337 0.791302 16 1 0 2.250427 -1.909721 -0.186849 17 1 0 3.227723 -0.653101 -0.958073 18 6 0 2.107809 1.512797 0.277028 19 1 0 1.297671 2.233152 0.391381 20 1 0 2.762650 1.582188 1.145044 21 1 0 2.678402 1.767862 -0.614984 22 6 0 0.708957 -0.251735 1.379270 23 1 0 1.329901 -0.263073 2.275168 24 1 0 -0.082544 0.487029 1.514031 25 1 0 0.256777 -1.236062 1.262978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.823562 0.000000 3 C 2.624132 1.411791 0.000000 4 C 2.937661 1.407413 2.346134 0.000000 5 H 2.484427 2.023711 1.086336 3.263599 0.000000 6 H 3.551431 2.066234 1.094015 2.630339 1.787687 7 H 3.106660 2.069129 1.094877 2.620403 1.774459 8 H 3.038232 2.023844 3.267651 1.087161 4.042107 9 H 3.799174 2.064844 2.633320 1.094078 3.614078 10 H 3.388582 2.068730 2.621526 1.094749 3.593936 11 O 0.974525 2.768217 3.360558 3.870263 2.989631 12 O 1.869222 3.104232 3.162842 4.200178 2.701367 13 C 2.751672 3.832488 4.017487 4.568730 3.838237 14 C 3.507623 4.958032 5.356988 5.677437 5.087320 15 H 4.424247 5.717872 6.118937 6.256107 5.956760 16 H 3.213705 4.795294 5.453293 5.467895 5.230030 17 H 3.977122 5.540601 5.788502 6.434604 5.324231 18 C 3.965986 4.722111 4.471431 5.445340 4.230121 19 H 4.021480 4.367676 3.853236 5.046882 3.699604 20 H 4.802965 5.502678 5.330597 6.033078 5.216395 21 H 4.392193 5.336874 4.988238 6.236013 4.521125 22 C 2.812965 3.356449 3.807761 3.632854 4.044698 23 H 3.873396 4.355894 4.783979 4.417805 5.074308 24 H 2.917036 2.863112 3.077459 3.025587 3.504943 25 H 2.414148 3.069169 3.904770 3.246531 4.194502 6 7 8 9 10 6 H 0.000000 7 H 1.784257 0.000000 8 H 3.611645 3.597067 0.000000 9 H 2.442141 3.015345 1.779606 0.000000 10 H 3.011204 2.417110 1.779366 1.780529 0.000000 11 O 4.341521 3.724001 3.919165 4.763479 4.208521 12 O 4.230691 3.170229 4.531722 5.084881 4.238344 13 C 5.107650 3.697772 4.794731 5.569790 4.312994 14 C 6.448965 5.166199 5.665933 6.728782 5.514024 15 H 7.206952 5.783837 6.209308 7.329018 5.939675 16 H 6.514909 5.434380 5.268093 6.528079 5.456235 17 H 6.867568 5.657608 6.487740 7.442459 6.342188 18 C 5.489346 3.886015 5.885807 6.339960 5.010057 19 H 4.779487 3.117015 5.663884 5.823352 4.549277 20 H 6.329690 4.631913 6.410195 6.955870 5.452862 21 H 5.983621 4.526644 6.684805 7.098631 5.914018 22 C 4.822107 3.379008 3.769466 4.680435 3.181065 23 H 5.757064 4.221939 4.477941 5.444779 3.794888 24 H 4.013947 2.465431 3.436747 3.973837 2.404229 25 H 4.871055 3.738474 3.093433 4.339910 3.028207 11 12 13 14 15 11 O 0.000000 12 O 1.421154 0.000000 13 C 2.335894 1.434885 0.000000 14 C 2.795669 2.424098 1.521328 0.000000 15 H 3.808125 3.364743 2.154144 1.090327 0.000000 16 H 2.505271 2.723234 2.157978 1.087785 1.771454 17 H 3.116445 2.644528 2.152368 1.089623 1.772636 18 C 3.605928 2.306497 1.520964 2.510114 2.772111 19 H 3.890268 2.542045 2.158487 3.458327 3.775442 20 H 4.452691 3.276315 2.150923 2.772132 2.588225 21 H 3.864911 2.544366 2.155753 2.735677 3.101311 22 C 2.851686 2.426097 1.522849 2.516845 2.778714 23 H 3.843311 3.367970 2.156900 2.768178 2.584101 24 H 3.225256 2.662179 2.156070 3.461596 3.770864 25 H 2.561665 2.719927 2.163539 2.766873 3.137928 16 17 18 19 20 16 H 0.000000 17 H 1.768894 0.000000 18 C 3.456754 2.733275 0.000000 19 H 4.290162 3.725128 1.090097 0.000000 20 H 3.772232 3.104176 1.089533 1.771419 0.000000 21 H 3.727073 2.506097 1.089183 1.770786 1.771798 22 C 2.752776 3.459545 2.507049 2.738096 2.763293 23 H 3.101668 3.769310 2.784137 3.127433 2.595176 24 H 3.752353 4.285914 2.716620 2.492847 3.070937 25 H 2.555476 3.754921 3.457548 3.725398 3.773041 21 22 23 24 25 21 H 0.000000 22 C 3.454639 0.000000 23 H 3.781023 1.090107 0.000000 24 H 3.714305 1.091057 1.771153 0.000000 25 H 4.291220 1.089445 1.767153 1.774037 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720528 -1.240688 -0.549452 2 8 0 -2.249262 -0.324473 -0.163571 3 6 0 -2.262244 0.843368 -0.956749 4 6 0 -2.927904 -0.157523 1.058061 5 1 0 -1.696088 0.631436 -1.859344 6 1 0 -3.289258 1.120411 -1.212399 7 1 0 -1.786203 1.674902 -0.426946 8 1 0 -2.853546 -1.091790 1.609001 9 1 0 -3.982148 0.078040 0.884603 10 1 0 -2.477818 0.647006 1.648509 11 8 0 0.183655 -1.458253 -0.840686 12 8 0 0.737561 -0.158353 -0.992758 13 6 0 1.538721 0.164284 0.153079 14 6 0 2.657219 -0.854347 0.313671 15 1 0 3.314704 -0.561429 1.132650 16 1 0 2.247766 -1.839285 0.527029 17 1 0 3.242567 -0.911369 -0.603604 18 6 0 2.090990 1.535308 -0.205564 19 1 0 1.277696 2.244161 -0.361747 20 1 0 2.724362 1.901977 0.601577 21 1 0 2.682999 1.476701 -1.117929 22 6 0 0.667094 0.238667 1.399596 23 1 0 1.265966 0.538612 2.259664 24 1 0 -0.128082 0.971944 1.256751 25 1 0 0.218715 -0.730542 1.615192 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4114787 0.8178941 0.8047925 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1891172295 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000000 0.000000 Ang= 0.00 deg. 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(RM062X) = -463.816322177 A.U. after 2 cycles NFock= 2 Conv=0.65D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001054 -0.000001012 -0.000000038 2 8 0.000000108 -0.000000276 -0.000000980 3 6 0.000000516 -0.000001599 -0.000001733 4 6 -0.000000114 0.000000037 -0.000001848 5 1 0.000000885 -0.000001170 -0.000001697 6 1 0.000000242 -0.000000968 -0.000002842 7 1 -0.000000289 -0.000000198 -0.000001967 8 1 -0.000000393 0.000000068 -0.000000855 9 1 -0.000000394 -0.000000218 -0.000002250 10 1 -0.000000958 0.000000400 -0.000001401 11 8 0.000001160 -0.000000276 0.000000816 12 8 0.000000612 -0.000000953 0.000000320 13 6 0.000000065 0.000000399 0.000000865 14 6 0.000000330 0.000000321 0.000002122 15 1 -0.000000056 0.000000827 0.000002676 16 1 0.000000595 0.000000050 0.000002435 17 1 0.000000946 -0.000000077 0.000002286 18 6 -0.000000349 0.000000267 0.000000533 19 1 -0.000000463 0.000000284 -0.000000338 20 1 -0.000000757 0.000000909 0.000000920 21 1 0.000000270 -0.000000009 0.000000698 22 6 -0.000000711 0.000000724 0.000000768 23 1 -0.000001155 0.000001275 0.000000989 24 1 -0.000000801 0.000000614 -0.000000280 25 1 -0.000000344 0.000000579 0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002842 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000701 RMS 0.000000130 Search for a local minimum. Step number 30 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -4.58D-10 DEPred=-1.16D-11 R= 3.94D+01 Trust test= 3.94D+01 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 1 1 ITU= 1 1 1 1 1 -1 0 -1 0 0 Eigenvalues --- 0.00002 0.00149 0.00408 0.00436 0.00450 Eigenvalues --- 0.00472 0.01074 0.01647 0.02984 0.04136 Eigenvalues --- 0.04693 0.05596 0.05654 0.05684 0.05707 Eigenvalues --- 0.05767 0.05776 0.06540 0.07337 0.07605 Eigenvalues --- 0.07859 0.07950 0.08177 0.08589 0.10071 Eigenvalues --- 0.14339 0.15792 0.15949 0.15979 0.15998 Eigenvalues --- 0.16010 0.16048 0.16060 0.16121 0.16179 Eigenvalues --- 0.16239 0.16352 0.16497 0.16965 0.17091 Eigenvalues --- 0.17788 0.18192 0.19409 0.21425 0.30408 Eigenvalues --- 0.30664 0.31716 0.32878 0.33853 0.33910 Eigenvalues --- 0.33988 0.34169 0.34184 0.34365 0.34395 Eigenvalues --- 0.34533 0.34573 0.34596 0.34747 0.34877 Eigenvalues --- 0.35034 0.35742 0.37255 0.38297 0.44047 Eigenvalues --- 0.44325 0.51446 0.59246 0.82636 Eigenvalue 1 is 2.45D-05 Eigenvector: D3 D1 D2 D10 D12 1 -0.51163 0.48192 0.29170 0.28782 0.28300 D11 D8 D7 D9 D24 1 0.28178 0.10248 0.09886 0.09718 0.09700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-3.61637489D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.70315 0.42273 0.22648 0.66899 -1.02135 Iteration 1 RMS(Cart)= 0.00002364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44603 0.00000 0.00000 0.00002 0.00002 3.44605 R2 1.84158 0.00000 0.00000 0.00000 0.00000 1.84158 R3 2.66790 0.00000 0.00000 0.00000 0.00000 2.66790 R4 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R5 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R6 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R7 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R8 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R9 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R10 2.06878 0.00000 0.00000 0.00000 0.00000 2.06877 R11 2.68559 0.00000 0.00000 0.00000 0.00000 2.68559 R12 2.71154 0.00000 0.00000 0.00000 0.00000 2.71154 R13 2.87489 0.00000 0.00000 0.00000 0.00000 2.87489 R14 2.87421 0.00000 0.00000 0.00000 0.00000 2.87421 R15 2.87777 0.00000 0.00000 0.00000 0.00000 2.87777 R16 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R17 2.05561 0.00000 0.00000 0.00000 0.00000 2.05562 R18 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R21 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R22 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R23 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R24 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 A1 2.83451 0.00000 -0.00001 -0.00001 -0.00002 2.83449 A2 1.88014 0.00000 0.00000 -0.00002 -0.00002 1.88012 A3 2.27510 0.00000 0.00000 -0.00001 0.00000 2.27510 A4 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A5 1.87615 0.00000 0.00000 0.00000 0.00000 1.87614 A6 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A7 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A8 1.92249 0.00000 0.00000 0.00000 0.00000 1.92249 A9 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A10 1.90595 0.00000 0.00000 0.00000 0.00000 1.90595 A11 1.88069 0.00000 0.00000 0.00000 0.00000 1.88069 A12 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 A13 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A14 1.90845 0.00000 0.00000 0.00000 0.00000 1.90845 A15 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A16 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A17 1.76135 0.00000 0.00000 0.00000 0.00000 1.76135 A18 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A19 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A20 1.78966 0.00000 0.00000 0.00000 0.00000 1.78967 A21 1.92310 0.00000 0.00000 0.00000 0.00000 1.92309 A22 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A23 1.94670 0.00000 0.00000 0.00000 0.00000 1.94670 A24 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565 A25 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A26 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A27 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A28 1.89960 0.00000 0.00000 0.00000 0.00000 1.89960 A29 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A30 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A31 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A32 1.91746 0.00000 0.00000 0.00000 0.00000 1.91745 A33 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A34 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A35 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A36 1.89936 0.00000 0.00000 0.00000 0.00000 1.89936 A37 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A38 1.92070 0.00000 0.00000 0.00000 0.00000 1.92070 A39 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A40 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A41 1.89099 0.00000 0.00000 0.00000 0.00000 1.89099 A42 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 D1 0.40280 0.00000 0.00002 -0.00011 -0.00009 0.40271 D2 -2.09878 0.00000 0.00002 -0.00007 -0.00005 -2.09883 D3 0.20295 0.00000 -0.00001 0.00010 0.00009 0.20305 D4 0.48839 0.00000 0.00000 0.00001 0.00001 0.48840 D5 2.58630 0.00000 0.00000 0.00001 0.00001 2.58631 D6 -1.58449 0.00000 0.00000 0.00001 0.00001 -1.58448 D7 3.11429 0.00000 0.00000 -0.00002 -0.00002 3.11427 D8 -1.07099 0.00000 0.00000 -0.00002 -0.00002 -1.07101 D9 1.04141 0.00000 0.00000 -0.00002 -0.00002 1.04139 D10 -0.64642 0.00000 -0.00001 -0.00006 -0.00006 -0.64648 D11 -2.73201 0.00000 0.00000 -0.00006 -0.00006 -2.73207 D12 1.44047 0.00000 0.00000 -0.00006 -0.00006 1.44040 D13 -3.12386 0.00000 -0.00001 -0.00001 -0.00002 -3.12388 D14 1.07374 0.00000 -0.00001 -0.00001 -0.00002 1.07372 D15 -1.03697 0.00000 -0.00001 -0.00001 -0.00002 -1.03699 D16 1.75053 0.00000 0.00000 -0.00001 -0.00001 1.75052 D17 1.03192 0.00000 0.00000 -0.00001 -0.00001 1.03191 D18 3.09881 0.00000 0.00000 -0.00001 -0.00001 3.09879 D19 -1.12290 0.00000 0.00000 -0.00001 -0.00001 -1.12292 D20 3.05799 0.00000 -0.00001 -0.00001 -0.00002 3.05797 D21 -1.12688 0.00000 0.00000 -0.00002 -0.00002 -1.12690 D22 0.96643 0.00000 0.00000 -0.00001 -0.00002 0.96642 D23 1.08636 0.00000 0.00000 -0.00002 -0.00002 1.08634 D24 -3.09851 0.00000 0.00000 -0.00002 -0.00002 -3.09853 D25 -1.00520 0.00000 0.00000 -0.00002 -0.00002 -1.00522 D26 -1.08418 0.00000 -0.00001 -0.00002 -0.00002 -1.08420 D27 1.01413 0.00000 0.00000 -0.00002 -0.00002 1.01411 D28 3.10745 0.00000 0.00000 -0.00001 -0.00002 3.10743 D29 1.04319 0.00000 0.00000 -0.00001 -0.00001 1.04317 D30 3.13617 0.00000 0.00000 -0.00001 -0.00001 3.13616 D31 -1.05363 0.00000 0.00000 -0.00001 -0.00001 -1.05365 D32 3.09702 0.00000 0.00000 -0.00001 -0.00001 3.09701 D33 -1.09318 0.00000 0.00000 -0.00001 -0.00001 -1.09319 D34 1.00020 0.00000 0.00000 -0.00001 -0.00001 1.00019 D35 -1.00939 0.00000 0.00000 -0.00001 -0.00001 -1.00940 D36 1.08359 0.00000 0.00000 -0.00001 -0.00001 1.08358 D37 -3.10621 0.00000 0.00000 -0.00001 -0.00001 -3.10622 D38 -3.08620 0.00000 0.00000 -0.00001 -0.00001 -3.08621 D39 -0.99695 0.00000 0.00000 -0.00001 -0.00001 -0.99696 D40 1.10532 0.00000 0.00000 -0.00001 -0.00001 1.10531 D41 1.05647 0.00000 0.00000 -0.00001 -0.00001 1.05646 D42 -3.13747 0.00000 0.00000 -0.00001 -0.00001 -3.13747 D43 -1.03520 0.00000 0.00000 -0.00001 -0.00001 -1.03520 D44 -1.11689 0.00000 0.00000 0.00000 0.00000 -1.11689 D45 0.97236 0.00000 0.00000 0.00000 -0.00001 0.97236 D46 3.07463 0.00000 0.00000 0.00000 -0.00001 3.07463 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.292937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735953 -0.977879 -0.922403 2 8 0 -2.247145 -0.246529 -0.210472 3 6 0 -2.267462 1.121616 -0.558214 4 6 0 -2.896327 -0.504934 1.011249 5 1 0 -1.723882 1.229193 -1.492599 6 1 0 -3.297441 1.470027 -0.679125 7 1 0 -1.771959 1.722659 0.211187 8 1 0 -2.818033 -1.571033 1.209289 9 1 0 -3.952037 -0.223464 0.954170 10 1 0 -2.425614 0.050075 1.829093 11 8 0 0.159365 -1.084013 -1.292320 12 8 0 0.721478 0.189530 -1.006317 13 6 0 1.551351 0.102046 0.160967 14 6 0 2.663885 -0.911324 -0.062160 15 1 0 3.342444 -0.915314 0.791278 16 1 0 2.250433 -1.909716 -0.186847 17 1 0 3.227701 -0.653090 -0.958098 18 6 0 2.107799 1.512800 0.277042 19 1 0 1.297659 2.233153 0.391397 20 1 0 2.762637 1.582186 1.145061 21 1 0 2.678395 1.767872 -0.614966 22 6 0 0.708960 -0.251746 1.379276 23 1 0 1.329908 -0.263095 2.275170 24 1 0 -0.082539 0.487019 1.514049 25 1 0 0.256777 -1.236071 1.262976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.823573 0.000000 3 C 2.624124 1.411792 0.000000 4 C 2.937669 1.407414 2.346135 0.000000 5 H 2.484410 2.023712 1.086336 3.263599 0.000000 6 H 3.551429 2.066233 1.094015 2.630347 1.787688 7 H 3.106644 2.069130 1.094877 2.620395 1.774460 8 H 3.038255 2.023844 3.267653 1.087161 4.042107 9 H 3.799192 2.064844 2.633313 1.094078 3.614079 10 H 3.388564 2.068731 2.621535 1.094748 3.593937 11 O 0.974524 2.768224 3.360535 3.870273 2.989591 12 O 1.869222 3.104229 3.162806 4.200163 2.701326 13 C 2.751670 3.832498 4.017471 4.568725 3.838215 14 C 3.507613 4.958040 5.356967 5.677440 5.087285 15 H 4.424245 5.717891 6.118926 6.256122 5.956733 16 H 3.213700 4.795306 5.453280 5.467905 5.230002 17 H 3.977100 5.540594 5.788463 6.434595 5.324177 18 C 3.965991 4.722123 4.471419 5.445328 4.230112 19 H 4.021489 4.367688 3.853228 5.046866 3.699607 20 H 4.802965 5.502688 5.330588 6.033063 5.216389 21 H 4.392203 5.336888 4.988223 6.236005 4.521113 22 C 2.812964 3.356468 3.807765 3.632856 4.044696 23 H 3.873393 4.355915 4.783990 4.417810 5.074312 24 H 2.917048 2.863142 3.077479 3.025588 3.504962 25 H 2.414137 3.069180 3.904766 3.246535 4.194488 6 7 8 9 10 6 H 0.000000 7 H 1.784258 0.000000 8 H 3.611645 3.597066 0.000000 9 H 2.442142 3.015321 1.779605 0.000000 10 H 3.011229 2.417110 1.779366 1.780529 0.000000 11 O 4.341501 3.723970 3.919200 4.763495 4.208501 12 O 4.230655 3.170178 4.531736 5.084862 4.238300 13 C 5.107633 3.697742 4.794757 5.569777 4.312956 14 C 6.448945 5.166168 5.665971 6.728782 5.513993 15 H 7.206942 5.783816 6.209363 7.329028 5.939657 16 H 6.514899 5.434355 5.268135 6.528093 5.456208 17 H 6.867528 5.657562 6.487765 7.442446 6.342148 18 C 5.489327 3.885988 5.885826 6.339932 5.010016 19 H 4.779469 3.116991 5.663895 5.823314 4.549237 20 H 6.329675 4.631890 6.410211 6.955836 5.452816 21 H 5.983599 4.526613 6.684828 7.098609 5.913980 22 C 4.822112 3.379003 3.769495 4.680428 3.181034 23 H 5.757077 4.221945 4.477971 5.444774 3.794866 24 H 4.013965 2.465440 3.436770 3.973823 2.404199 25 H 4.871056 3.738463 3.093467 4.339914 3.028180 11 12 13 14 15 11 O 0.000000 12 O 1.421154 0.000000 13 C 2.335895 1.434885 0.000000 14 C 2.795664 2.424099 1.521328 0.000000 15 H 3.808127 3.364742 2.154142 1.090328 0.000000 16 H 2.505279 2.723246 2.157980 1.087785 1.771455 17 H 3.116422 2.644520 2.152368 1.089623 1.772637 18 C 3.605930 2.306500 1.520965 2.510113 2.772097 19 H 3.890270 2.542044 2.158488 3.458327 3.775433 20 H 4.452692 3.276317 2.150923 2.772135 2.588213 21 H 3.864916 2.544375 2.155754 2.735672 3.101285 22 C 2.851692 2.426094 1.522849 2.516846 2.778724 23 H 3.843314 3.367969 2.156901 2.768178 2.584111 24 H 3.225269 2.662177 2.156068 3.461595 3.770868 25 H 2.561669 2.719922 2.163540 2.766879 3.137950 16 17 18 19 20 16 H 0.000000 17 H 1.768896 0.000000 18 C 3.456755 2.733282 0.000000 19 H 4.290164 3.725131 1.090097 0.000000 20 H 3.772230 3.104195 1.089533 1.771419 0.000000 21 H 3.727076 2.506100 1.089183 1.770787 1.771799 22 C 2.752771 3.459545 2.507049 2.738100 2.763286 23 H 3.101653 3.769315 2.784140 3.127442 2.595173 24 H 3.752352 4.285913 2.716614 2.492845 3.070923 25 H 2.555474 3.754921 3.457549 3.725399 3.773037 21 22 23 24 25 21 H 0.000000 22 C 3.454639 0.000000 23 H 3.781023 1.090107 0.000000 24 H 3.714303 1.091058 1.771153 0.000000 25 H 4.291221 1.089445 1.767153 1.774038 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720525 -1.240777 -0.549261 2 8 0 -2.249273 -0.324505 -0.163523 3 6 0 -2.262228 0.843216 -0.956880 4 6 0 -2.927902 -0.157349 1.058088 5 1 0 -1.696066 0.631135 -1.859436 6 1 0 -3.289236 1.120235 -1.212582 7 1 0 -1.786177 1.674823 -0.427200 8 1 0 -2.853582 -1.091540 1.609163 9 1 0 -3.982137 0.078234 0.884602 10 1 0 -2.477779 0.647246 1.648418 11 8 0 0.183654 -1.458372 -0.840483 12 8 0 0.737547 -0.158486 -0.992728 13 6 0 1.538719 0.164305 0.153057 14 6 0 2.657218 -0.854304 0.313777 15 1 0 3.314722 -0.561262 1.132697 16 1 0 2.247770 -1.839210 0.527292 17 1 0 3.242546 -0.911462 -0.603504 18 6 0 2.090987 1.535281 -0.205774 19 1 0 1.277693 2.244112 -0.362055 20 1 0 2.724358 1.902060 0.601318 21 1 0 2.682998 1.476549 -1.118130 22 6 0 0.667101 0.238858 1.399570 23 1 0 1.265980 0.538913 2.259595 24 1 0 -0.128071 0.972122 1.256631 25 1 0 0.218717 -0.730320 1.615298 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4114774 0.8178958 0.8047934 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1892530011 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000071 0.000000 0.000001 Ang= 0.01 deg. 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(RM062X) = -463.816322185 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000314 -0.000000838 -0.000000145 2 8 0.000001061 0.000000181 -0.000001031 3 6 0.000000246 -0.000001929 -0.000001926 4 6 -0.000000728 -0.000000205 -0.000001778 5 1 0.000000664 -0.000001074 -0.000001519 6 1 0.000000323 -0.000000818 -0.000002689 7 1 -0.000000309 -0.000000307 -0.000002047 8 1 -0.000000111 -0.000000094 -0.000000840 9 1 -0.000000473 -0.000000346 -0.000002331 10 1 -0.000000938 0.000000570 -0.000001380 11 8 0.000001355 -0.000000161 0.000001395 12 8 0.000001211 -0.000000697 -0.000000162 13 6 0.000000320 0.000000327 0.000000700 14 6 0.000000706 0.000000102 0.000002356 15 1 -0.000000283 0.000000719 0.000002362 16 1 0.000000684 0.000000463 0.000002302 17 1 0.000000709 -0.000000247 0.000002770 18 6 -0.000000578 0.000000073 0.000000069 19 1 -0.000000273 0.000000165 -0.000000390 20 1 -0.000000833 0.000000938 0.000000787 21 1 0.000000027 -0.000000036 0.000001013 22 6 -0.000000832 0.000000901 0.000000859 23 1 -0.000001128 0.000001275 0.000001034 24 1 -0.000000770 0.000000404 -0.000000223 25 1 -0.000000365 0.000000634 0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002770 RMS 0.000001065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001804 RMS 0.000000290 Search for a local minimum. Step number 31 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -8.56D-09 DEPred=-2.29D-11 R= 3.73D+02 Trust test= 3.73D+02 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 1 ITU= 1 1 1 1 1 1 -1 0 -1 0 0 Eigenvalues --- 0.00004 0.00150 0.00238 0.00421 0.00450 Eigenvalues --- 0.00504 0.00797 0.01734 0.02608 0.03325 Eigenvalues --- 0.04534 0.04791 0.05588 0.05644 0.05704 Eigenvalues --- 0.05754 0.05781 0.05883 0.06649 0.07470 Eigenvalues --- 0.07785 0.07903 0.08118 0.08164 0.09000 Eigenvalues --- 0.10932 0.15187 0.15908 0.15976 0.15991 Eigenvalues --- 0.16024 0.16028 0.16047 0.16058 0.16120 Eigenvalues --- 0.16189 0.16331 0.16374 0.16464 0.16880 Eigenvalues --- 0.17107 0.17929 0.18421 0.20521 0.29231 Eigenvalues --- 0.30522 0.31358 0.32450 0.33319 0.33852 Eigenvalues --- 0.33906 0.34025 0.34065 0.34355 0.34398 Eigenvalues --- 0.34451 0.34552 0.34565 0.34696 0.34752 Eigenvalues --- 0.35034 0.35663 0.36739 0.38027 0.43722 Eigenvalues --- 0.44207 0.47854 0.51662 0.58296 Eigenvalue 1 is 4.03D-05 Eigenvector: D3 D1 D2 D6 D5 1 -0.46426 0.42730 0.33254 -0.28807 -0.28452 D4 D9 D8 D7 D11 1 -0.28144 -0.22461 -0.22106 -0.21799 0.10275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.94845844D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.17443 0.20041 0.23070 0.19078 0.20368 Iteration 1 RMS(Cart)= 0.00002340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44605 0.00000 -0.00002 0.00001 -0.00001 3.44604 R2 1.84158 0.00000 0.00000 0.00000 0.00000 1.84158 R3 2.66790 0.00000 0.00000 0.00000 0.00000 2.66790 R4 2.65963 0.00000 0.00000 0.00000 0.00000 2.65962 R5 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R6 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R7 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R8 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R9 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R10 2.06877 0.00000 0.00000 0.00000 0.00000 2.06877 R11 2.68559 0.00000 0.00000 0.00000 0.00000 2.68559 R12 2.71154 0.00000 0.00000 0.00000 0.00000 2.71154 R13 2.87489 0.00000 0.00000 0.00000 0.00000 2.87489 R14 2.87421 0.00000 0.00000 0.00000 0.00000 2.87421 R15 2.87777 0.00000 0.00000 0.00000 0.00000 2.87777 R16 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R17 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R18 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R21 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R22 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R23 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R24 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 A1 2.83449 0.00000 0.00001 -0.00001 0.00001 2.83450 A2 1.88012 0.00000 0.00002 0.00000 0.00002 1.88014 A3 2.27510 0.00000 0.00000 0.00000 0.00000 2.27511 A4 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A5 1.87614 0.00000 0.00000 0.00000 0.00000 1.87615 A6 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A7 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A8 1.92249 0.00000 0.00000 0.00000 0.00000 1.92249 A9 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A10 1.90595 0.00000 0.00000 0.00000 0.00000 1.90595 A11 1.88069 0.00000 0.00000 0.00000 0.00000 1.88069 A12 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 A13 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A14 1.90845 0.00000 0.00000 0.00000 0.00000 1.90845 A15 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A16 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A17 1.76135 0.00000 0.00000 0.00000 0.00000 1.76135 A18 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A19 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A20 1.78967 0.00000 0.00000 0.00000 0.00000 1.78966 A21 1.92309 0.00000 0.00000 0.00000 0.00000 1.92310 A22 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A23 1.94670 0.00000 0.00000 0.00000 0.00000 1.94670 A24 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565 A25 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A26 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A27 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A28 1.89960 0.00000 0.00000 0.00000 0.00000 1.89959 A29 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A30 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A31 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A32 1.91745 0.00000 0.00000 0.00000 0.00000 1.91746 A33 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A34 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A35 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A36 1.89936 0.00000 0.00000 0.00000 0.00000 1.89936 A37 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A38 1.92070 0.00000 0.00000 0.00000 0.00000 1.92070 A39 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A40 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A41 1.89099 0.00000 0.00000 0.00000 0.00000 1.89099 A42 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 D1 0.40271 0.00000 0.00009 0.00004 0.00012 0.40284 D2 -2.09883 0.00000 0.00005 0.00003 0.00008 -2.09876 D3 0.20305 0.00000 -0.00009 -0.00004 -0.00013 0.20292 D4 0.48840 0.00000 -0.00001 -0.00001 -0.00003 0.48838 D5 2.58631 0.00000 -0.00001 -0.00001 -0.00003 2.58628 D6 -1.58448 0.00000 -0.00001 -0.00002 -0.00003 -1.58451 D7 3.11427 0.00000 0.00002 -0.00001 0.00001 3.11429 D8 -1.07101 0.00000 0.00002 -0.00001 0.00001 -1.07100 D9 1.04139 0.00000 0.00002 -0.00001 0.00001 1.04140 D10 -0.64648 0.00000 0.00006 0.00001 0.00007 -0.64641 D11 -2.73207 0.00000 0.00006 0.00001 0.00007 -2.73200 D12 1.44040 0.00000 0.00006 0.00001 0.00007 1.44048 D13 -3.12388 0.00000 0.00001 0.00000 0.00002 -3.12386 D14 1.07372 0.00000 0.00001 0.00000 0.00002 1.07374 D15 -1.03699 0.00000 0.00001 0.00000 0.00002 -1.03697 D16 1.75052 0.00000 0.00001 0.00001 0.00001 1.75054 D17 1.03191 0.00000 0.00001 0.00000 0.00001 1.03192 D18 3.09879 0.00000 0.00001 0.00000 0.00001 3.09880 D19 -1.12292 0.00000 0.00001 0.00000 0.00001 -1.12291 D20 3.05797 0.00000 0.00002 0.00000 0.00002 3.05799 D21 -1.12690 0.00000 0.00002 0.00000 0.00002 -1.12688 D22 0.96642 0.00000 0.00002 0.00000 0.00002 0.96644 D23 1.08634 0.00000 0.00002 0.00000 0.00002 1.08636 D24 -3.09853 0.00000 0.00002 0.00000 0.00002 -3.09851 D25 -1.00522 0.00000 0.00002 0.00000 0.00002 -1.00520 D26 -1.08420 0.00000 0.00002 0.00000 0.00002 -1.08418 D27 1.01411 0.00000 0.00002 0.00000 0.00002 1.01413 D28 3.10743 0.00000 0.00002 0.00000 0.00002 3.10745 D29 1.04317 0.00000 0.00001 0.00000 0.00001 1.04318 D30 3.13616 0.00000 0.00001 0.00000 0.00001 3.13617 D31 -1.05365 0.00000 0.00001 0.00000 0.00001 -1.05364 D32 3.09701 0.00000 0.00001 0.00000 0.00001 3.09702 D33 -1.09319 0.00000 0.00001 0.00000 0.00001 -1.09318 D34 1.00019 0.00000 0.00001 0.00000 0.00001 1.00020 D35 -1.00940 0.00000 0.00001 0.00000 0.00001 -1.00939 D36 1.08358 0.00000 0.00001 0.00000 0.00001 1.08359 D37 -3.10622 0.00000 0.00001 0.00000 0.00001 -3.10621 D38 -3.08621 0.00000 0.00001 0.00000 0.00000 -3.08621 D39 -0.99696 0.00000 0.00001 0.00000 0.00000 -0.99696 D40 1.10531 0.00000 0.00001 0.00000 0.00000 1.10532 D41 1.05646 0.00000 0.00001 0.00000 0.00000 1.05646 D42 -3.13747 0.00000 0.00001 0.00000 0.00000 -3.13747 D43 -1.03520 0.00000 0.00001 0.00000 0.00000 -1.03520 D44 -1.11689 0.00000 0.00000 0.00000 0.00000 -1.11689 D45 0.97236 0.00000 0.00001 0.00000 0.00000 0.97236 D46 3.07463 0.00000 0.00001 0.00000 0.00000 3.07463 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.451874D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735958 -0.977872 -0.922417 2 8 0 -2.247129 -0.246513 -0.210464 3 6 0 -2.267467 1.121632 -0.558193 4 6 0 -2.896325 -0.504945 1.011243 5 1 0 -1.723886 1.229230 -1.492574 6 1 0 -3.297451 1.470030 -0.679105 7 1 0 -1.771978 1.722677 0.211217 8 1 0 -2.817997 -1.571043 1.209280 9 1 0 -3.952044 -0.223511 0.954145 10 1 0 -2.425645 0.050077 1.829097 11 8 0 0.159366 -1.084022 -1.292316 12 8 0 0.721491 0.189518 -1.006329 13 6 0 1.551355 0.102044 0.160962 14 6 0 2.663887 -0.911333 -0.062148 15 1 0 3.342430 -0.915332 0.791303 16 1 0 2.250430 -1.909721 -0.186847 17 1 0 3.227723 -0.653099 -0.958073 18 6 0 2.107804 1.512797 0.277026 19 1 0 1.297665 2.233151 0.391376 20 1 0 2.762643 1.582189 1.145043 21 1 0 2.678399 1.767862 -0.614985 22 6 0 0.708956 -0.251736 1.379270 23 1 0 1.329901 -0.263076 2.275167 24 1 0 -0.082544 0.487028 1.514031 25 1 0 0.256776 -1.236063 1.262977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.823568 0.000000 3 C 2.624137 1.411790 0.000000 4 C 2.937667 1.407413 2.346134 0.000000 5 H 2.484427 2.023711 1.086336 3.263598 0.000000 6 H 3.551433 2.066234 1.094015 2.630343 1.787687 7 H 3.106675 2.069129 1.094877 2.620400 1.774459 8 H 3.038236 2.023844 3.267651 1.087161 4.042106 9 H 3.799178 2.064844 2.633320 1.094078 3.614080 10 H 3.388592 2.068730 2.621527 1.094749 3.593934 11 O 0.974524 2.768220 3.360561 3.870266 2.989629 12 O 1.869223 3.104227 3.162836 4.200174 2.701352 13 C 2.751677 3.832483 4.017480 4.568727 3.838220 14 C 3.507626 4.958030 5.356982 5.677436 5.087306 15 H 4.424251 5.717869 6.118930 6.256106 5.956744 16 H 3.213708 4.795294 5.453292 5.467897 5.230021 17 H 3.977124 5.540599 5.788496 6.434603 5.324217 18 C 3.965990 4.722103 4.471420 5.445334 4.230100 19 H 4.021485 4.367666 3.853222 5.046876 3.699580 20 H 4.802969 5.502669 5.330584 6.033071 5.216373 21 H 4.392197 5.336868 4.988229 6.236009 4.521106 22 C 2.812972 3.356445 3.807755 3.632852 4.044684 23 H 3.873403 4.355890 4.783973 4.417804 5.074294 24 H 2.917047 2.863109 3.077454 3.025586 3.504931 25 H 2.414152 3.069165 3.904764 3.246528 4.194491 6 7 8 9 10 6 H 0.000000 7 H 1.784257 0.000000 8 H 3.611647 3.597064 0.000000 9 H 2.442146 3.015340 1.779606 0.000000 10 H 3.011210 2.417107 1.779366 1.780529 0.000000 11 O 4.341520 3.724012 3.919167 4.763482 4.208525 12 O 4.230683 3.170234 4.531718 5.084877 4.238343 13 C 5.107643 3.697772 4.794729 5.569786 4.312993 14 C 6.448960 5.166201 5.665934 6.728781 5.514024 15 H 7.206946 5.783836 6.209310 7.329016 5.939674 16 H 6.514907 5.434384 5.268095 6.528081 5.456237 17 H 6.867562 5.657611 6.487741 7.442458 6.342188 18 C 5.489335 3.886012 5.885804 6.339954 5.010054 19 H 4.779474 3.117010 5.663879 5.823344 4.549274 20 H 6.329679 4.631906 6.410191 6.955862 5.452856 21 H 5.983611 4.526644 6.684803 7.098627 5.914016 22 C 4.822104 3.379007 3.769465 4.680433 3.181063 23 H 5.757062 4.221937 4.477940 5.444777 3.794887 24 H 4.013946 2.465429 3.436747 3.973835 2.404229 25 H 4.871052 3.738473 3.093432 4.339907 3.028206 11 12 13 14 15 11 O 0.000000 12 O 1.421153 0.000000 13 C 2.335894 1.434885 0.000000 14 C 2.795668 2.424099 1.521328 0.000000 15 H 3.808125 3.364743 2.154143 1.090327 0.000000 16 H 2.505272 2.723235 2.157979 1.087785 1.771454 17 H 3.116444 2.644529 2.152369 1.089623 1.772636 18 C 3.605927 2.306498 1.520964 2.510114 2.772110 19 H 3.890267 2.542045 2.158487 3.458327 3.775441 20 H 4.452690 3.276315 2.150922 2.772132 2.588223 21 H 3.864912 2.544368 2.155753 2.735676 3.101308 22 C 2.851687 2.426096 1.522849 2.516845 2.778714 23 H 3.843311 3.367970 2.156900 2.768176 2.584099 24 H 3.225260 2.662180 2.156070 3.461595 3.770862 25 H 2.561665 2.719924 2.163539 2.766874 3.137931 16 17 18 19 20 16 H 0.000000 17 H 1.768895 0.000000 18 C 3.456754 2.733275 0.000000 19 H 4.290162 3.725128 1.090097 0.000000 20 H 3.772231 3.104177 1.089533 1.771419 0.000000 21 H 3.727073 2.506096 1.089183 1.770786 1.771798 22 C 2.752776 3.459545 2.507048 2.738097 2.763290 23 H 3.101665 3.769309 2.784138 3.127436 2.595175 24 H 3.752354 4.285914 2.716617 2.492845 3.070932 25 H 2.555477 3.754922 3.457547 3.725397 3.773039 21 22 23 24 25 21 H 0.000000 22 C 3.454639 0.000000 23 H 3.781023 1.090107 0.000000 24 H 3.714303 1.091057 1.771154 0.000000 25 H 4.291219 1.089445 1.767153 1.774037 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720527 -1.240706 -0.549440 2 8 0 -2.249259 -0.324474 -0.163567 3 6 0 -2.262238 0.843356 -0.956759 4 6 0 -2.927904 -0.157509 1.058061 5 1 0 -1.696073 0.631415 -1.859346 6 1 0 -3.289251 1.120392 -1.212424 7 1 0 -1.786206 1.674900 -0.426963 8 1 0 -2.853548 -1.091769 1.609012 9 1 0 -3.982147 0.078052 0.884598 10 1 0 -2.477819 0.647027 1.648501 11 8 0 0.183659 -1.458269 -0.840666 12 8 0 0.737559 -0.158369 -0.992755 13 6 0 1.538719 0.164287 0.153077 14 6 0 2.657220 -0.854339 0.313684 15 1 0 3.314704 -0.561406 1.132658 16 1 0 2.247770 -1.839274 0.527057 17 1 0 3.242568 -0.911372 -0.603590 18 6 0 2.090984 1.535307 -0.205586 19 1 0 1.277689 2.244155 -0.361780 20 1 0 2.724354 1.901989 0.601551 21 1 0 2.682995 1.476688 -1.117948 22 6 0 0.667092 0.238686 1.399593 23 1 0 1.265964 0.538641 2.259658 24 1 0 -0.128084 0.971961 1.256738 25 1 0 0.218713 -0.730520 1.615201 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4114770 0.8178956 0.8047936 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1892714695 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 0.000001 -0.000001 Ang= -0.01 deg. 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(RM062X) = -463.816322178 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000927 -0.000000604 0.000000453 2 8 0.000000325 -0.000000810 -0.000001246 3 6 0.000000156 -0.000000861 -0.000002098 4 6 -0.000000471 -0.000000049 -0.000001498 5 1 0.000000917 -0.000001305 -0.000001728 6 1 0.000000368 -0.000000957 -0.000002695 7 1 -0.000000134 -0.000000278 -0.000001944 8 1 -0.000000394 -0.000000069 -0.000000835 9 1 -0.000000401 -0.000000175 -0.000002222 10 1 -0.000000746 0.000000496 -0.000001406 11 8 0.000001327 -0.000001194 0.000000103 12 8 0.000000527 -0.000000172 0.000000586 13 6 0.000000255 0.000000109 0.000001009 14 6 0.000000424 0.000000177 0.000002234 15 1 -0.000000182 0.000000864 0.000002426 16 1 0.000000667 0.000000240 0.000002425 17 1 0.000000754 -0.000000155 0.000002413 18 6 -0.000000253 0.000000260 0.000000435 19 1 -0.000000512 0.000000345 -0.000000332 20 1 -0.000000760 0.000000954 0.000000924 21 1 0.000000277 0.000000040 0.000000726 22 6 -0.000000541 0.000000663 0.000000598 23 1 -0.000001147 0.000001274 0.000001018 24 1 -0.000000963 0.000000690 -0.000000172 25 1 -0.000000421 0.000000517 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002695 RMS 0.000001025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001377 RMS 0.000000210 Search for a local minimum. Step number 32 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= 7.46D-09 DEPred=-5.45D-11 R=-1.37D+02 Trust test=-1.37D+02 RLast= 2.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 1 ITU= 1 1 1 1 1 1 1 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00217 0.00355 0.00418 0.00455 Eigenvalues --- 0.00561 0.00944 0.01322 0.03004 0.03609 Eigenvalues --- 0.04524 0.05319 0.05664 0.05704 0.05738 Eigenvalues --- 0.05775 0.05777 0.06523 0.07090 0.07753 Eigenvalues --- 0.07858 0.08043 0.08185 0.08341 0.10657 Eigenvalues --- 0.12980 0.15763 0.15937 0.15991 0.16019 Eigenvalues --- 0.16022 0.16046 0.16055 0.16109 0.16187 Eigenvalues --- 0.16294 0.16334 0.16451 0.16811 0.17105 Eigenvalues --- 0.17805 0.18038 0.20072 0.20972 0.30473 Eigenvalues --- 0.30988 0.32366 0.33808 0.33860 0.33931 Eigenvalues --- 0.33995 0.34107 0.34358 0.34375 0.34422 Eigenvalues --- 0.34550 0.34604 0.34662 0.34770 0.35144 Eigenvalues --- 0.35431 0.36982 0.39080 0.40455 0.44139 Eigenvalues --- 0.45302 0.51812 0.57741 0.61027 Eigenvalue 1 is 1.47D-08 Eigenvector: D3 D1 D2 D5 D6 1 -0.50496 0.48602 0.37125 -0.23914 -0.23883 D4 A1 D8 D9 D7 1 -0.23293 -0.15897 -0.15083 -0.15052 -0.14462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-9.80666496D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24412 0.23700 0.07740 0.08571 0.35577 Iteration 1 RMS(Cart)= 0.00000775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44604 0.00000 0.00000 0.00000 0.00000 3.44604 R2 1.84158 0.00000 0.00000 0.00000 0.00000 1.84158 R3 2.66790 0.00000 0.00000 0.00000 0.00000 2.66790 R4 2.65962 0.00000 0.00000 0.00000 0.00000 2.65963 R5 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R6 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R7 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R8 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R9 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R10 2.06877 0.00000 0.00000 0.00000 0.00000 2.06878 R11 2.68559 0.00000 0.00000 0.00000 0.00000 2.68559 R12 2.71154 0.00000 0.00000 0.00000 0.00000 2.71154 R13 2.87489 0.00000 0.00000 0.00000 0.00000 2.87489 R14 2.87421 0.00000 0.00000 0.00000 0.00000 2.87421 R15 2.87777 0.00000 0.00000 0.00000 0.00000 2.87777 R16 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R17 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R18 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R19 2.05998 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R21 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R22 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R23 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R24 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 A1 2.83450 0.00000 0.00000 0.00000 0.00000 2.83450 A2 1.88014 0.00000 0.00000 0.00000 -0.00001 1.88014 A3 2.27511 0.00000 0.00000 0.00000 0.00000 2.27511 A4 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A5 1.87615 0.00000 0.00000 0.00000 0.00000 1.87615 A6 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A7 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A8 1.92249 0.00000 0.00000 0.00000 0.00000 1.92249 A9 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A10 1.90595 0.00000 0.00000 0.00000 0.00000 1.90595 A11 1.88069 0.00000 0.00000 0.00000 0.00000 1.88069 A12 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 A13 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A14 1.90845 0.00000 0.00000 0.00000 0.00000 1.90845 A15 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A16 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A17 1.76135 0.00000 0.00000 0.00000 0.00000 1.76135 A18 1.91541 0.00000 0.00000 0.00000 0.00000 1.91541 A19 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A20 1.78966 0.00000 0.00000 0.00000 0.00000 1.78966 A21 1.92310 0.00000 0.00000 0.00000 0.00000 1.92310 A22 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A23 1.94670 0.00000 0.00000 0.00000 0.00000 1.94670 A24 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565 A25 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A26 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A27 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A28 1.89959 0.00000 0.00000 0.00000 0.00000 1.89960 A29 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A30 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A31 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A32 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A33 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A34 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A35 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A36 1.89936 0.00000 0.00000 0.00000 0.00000 1.89936 A37 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A38 1.92070 0.00000 0.00000 0.00000 0.00000 1.92070 A39 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A40 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A41 1.89099 0.00000 0.00000 0.00000 0.00000 1.89099 A42 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 D1 0.40284 0.00000 -0.00004 0.00000 -0.00004 0.40280 D2 -2.09876 0.00000 -0.00003 0.00000 -0.00003 -2.09878 D3 0.20292 0.00000 0.00004 0.00000 0.00004 0.20296 D4 0.48838 0.00000 0.00002 0.00000 0.00001 0.48839 D5 2.58628 0.00000 0.00002 0.00000 0.00002 2.58630 D6 -1.58451 0.00000 0.00002 0.00000 0.00002 -1.58449 D7 3.11429 0.00000 0.00001 0.00000 0.00001 3.11429 D8 -1.07100 0.00000 0.00001 0.00000 0.00001 -1.07099 D9 1.04140 0.00000 0.00001 0.00000 0.00001 1.04141 D10 -0.64641 0.00000 -0.00002 0.00000 -0.00002 -0.64643 D11 -2.73200 0.00000 -0.00002 0.00000 -0.00002 -2.73202 D12 1.44048 0.00000 -0.00002 0.00000 -0.00002 1.44046 D13 -3.12386 0.00000 0.00000 0.00000 -0.00001 -3.12387 D14 1.07374 0.00000 0.00000 0.00000 -0.00001 1.07373 D15 -1.03697 0.00000 0.00000 0.00000 -0.00001 -1.03698 D16 1.75054 0.00000 0.00000 0.00000 -0.00001 1.75053 D17 1.03192 0.00000 0.00000 0.00000 0.00000 1.03192 D18 3.09880 0.00000 0.00000 0.00000 0.00000 3.09880 D19 -1.12291 0.00000 0.00000 0.00000 0.00000 -1.12291 D20 3.05799 0.00000 0.00000 0.00000 0.00000 3.05799 D21 -1.12688 0.00000 0.00000 0.00000 0.00000 -1.12688 D22 0.96644 0.00000 0.00000 0.00000 0.00000 0.96643 D23 1.08636 0.00000 0.00000 0.00000 0.00000 1.08636 D24 -3.09851 0.00000 0.00000 0.00000 0.00000 -3.09851 D25 -1.00520 0.00000 0.00000 0.00000 0.00000 -1.00520 D26 -1.08418 0.00000 0.00000 0.00000 0.00000 -1.08418 D27 1.01413 0.00000 0.00000 0.00000 0.00000 1.01413 D28 3.10745 0.00000 0.00000 0.00000 0.00000 3.10744 D29 1.04318 0.00000 0.00000 0.00000 0.00000 1.04318 D30 3.13617 0.00000 0.00000 0.00000 0.00000 3.13617 D31 -1.05364 0.00000 0.00000 0.00000 0.00000 -1.05364 D32 3.09702 0.00000 0.00000 0.00000 0.00000 3.09702 D33 -1.09318 0.00000 0.00000 0.00000 0.00000 -1.09318 D34 1.00020 0.00000 0.00000 0.00000 0.00000 1.00020 D35 -1.00939 0.00000 0.00000 0.00000 0.00000 -1.00939 D36 1.08359 0.00000 0.00000 0.00000 0.00000 1.08359 D37 -3.10621 0.00000 0.00000 0.00000 0.00000 -3.10621 D38 -3.08621 0.00000 0.00000 0.00000 0.00000 -3.08621 D39 -0.99696 0.00000 0.00000 0.00000 0.00000 -0.99695 D40 1.10532 0.00000 0.00000 0.00000 0.00000 1.10532 D41 1.05646 0.00000 0.00000 0.00000 0.00000 1.05646 D42 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D43 -1.03520 0.00000 0.00000 0.00000 0.00000 -1.03520 D44 -1.11689 0.00000 0.00000 0.00000 0.00000 -1.11689 D45 0.97236 0.00000 0.00000 0.00000 0.00000 0.97236 D46 3.07463 0.00000 0.00000 0.00000 0.00000 3.07463 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.890629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735956 -0.977870 -0.922411 2 8 0 -2.247132 -0.246517 -0.210465 3 6 0 -2.267469 1.121627 -0.558201 4 6 0 -2.896326 -0.504940 1.011245 5 1 0 -1.723897 1.229218 -1.492588 6 1 0 -3.297453 1.470028 -0.679104 7 1 0 -1.771970 1.722674 0.211201 8 1 0 -2.818006 -1.571038 1.209286 9 1 0 -3.952043 -0.223499 0.954149 10 1 0 -2.425640 0.050081 1.829096 11 8 0 0.159366 -1.084018 -1.292316 12 8 0 0.721490 0.189522 -1.006326 13 6 0 1.551356 0.102044 0.160964 14 6 0 2.663888 -0.911331 -0.062151 15 1 0 3.342434 -0.915331 0.791297 16 1 0 2.250432 -1.909719 -0.186851 17 1 0 3.227721 -0.653095 -0.958077 18 6 0 2.107804 1.512797 0.277032 19 1 0 1.297664 2.233150 0.391385 20 1 0 2.762644 1.582188 1.145048 21 1 0 2.678397 1.767866 -0.614979 22 6 0 0.708959 -0.251740 1.379272 23 1 0 1.329904 -0.263082 2.275168 24 1 0 -0.082543 0.487022 1.514036 25 1 0 0.256779 -1.236067 1.262977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.823567 0.000000 3 C 2.624132 1.411790 0.000000 4 C 2.937667 1.407413 2.346134 0.000000 5 H 2.484425 2.023711 1.086336 3.263599 0.000000 6 H 3.551432 2.066234 1.094015 2.630339 1.787687 7 H 3.106660 2.069129 1.094877 2.620403 1.774459 8 H 3.038241 2.023844 3.267651 1.087161 4.042107 9 H 3.799181 2.064844 2.633317 1.094078 3.614076 10 H 3.388585 2.068730 2.621529 1.094749 3.593938 11 O 0.974525 2.768220 3.360554 3.870269 2.989623 12 O 1.869223 3.104229 3.162833 4.200174 2.701358 13 C 2.751674 3.832488 4.017483 4.568729 3.838233 14 C 3.507623 4.958033 5.356983 5.677440 5.087314 15 H 4.424248 5.717874 6.118934 6.256111 5.956755 16 H 3.213705 4.795297 5.453291 5.467902 5.230025 17 H 3.977120 5.540600 5.788493 6.434605 5.324220 18 C 3.965987 4.722108 4.471425 5.445333 4.230118 19 H 4.021483 4.367671 3.853228 5.046872 3.699603 20 H 4.802966 5.502675 5.330591 6.033071 5.216393 21 H 4.392196 5.336872 4.988230 6.236008 4.521120 22 C 2.812967 3.356451 3.807763 3.632855 4.044700 23 H 3.873398 4.355896 4.783983 4.417807 5.074312 24 H 2.917042 2.863115 3.077465 3.025585 3.504952 25 H 2.414147 3.069171 3.904771 3.246535 4.194502 6 7 8 9 10 6 H 0.000000 7 H 1.784257 0.000000 8 H 3.611643 3.597068 0.000000 9 H 2.442138 3.015341 1.779606 0.000000 10 H 3.011208 2.417113 1.779366 1.780529 0.000000 11 O 4.341518 3.723995 3.919176 4.763485 4.208522 12 O 4.230682 3.170215 4.531725 5.084876 4.238336 13 C 5.107645 3.697763 4.794736 5.569786 4.312988 14 C 6.448961 5.166192 5.665944 6.728784 5.514021 15 H 7.206949 5.783831 6.209322 7.329021 5.939674 16 H 6.514908 5.434375 5.268108 6.528087 5.456236 17 H 6.867560 5.657596 6.487749 7.442458 6.342183 18 C 5.489338 3.886004 5.885808 6.339950 5.010046 19 H 4.779477 3.117002 5.663881 5.823337 4.549263 20 H 6.329683 4.631903 6.410195 6.955859 5.452849 21 H 5.983611 4.526630 6.684808 7.098622 5.914007 22 C 4.822108 3.379009 3.769472 4.680434 3.181061 23 H 5.757068 4.221943 4.477947 5.444779 3.794887 24 H 4.013952 2.465436 3.436748 3.973833 2.404222 25 H 4.871057 3.738476 3.093443 4.339914 3.028208 11 12 13 14 15 11 O 0.000000 12 O 1.421154 0.000000 13 C 2.335894 1.434885 0.000000 14 C 2.795668 2.424099 1.521328 0.000000 15 H 3.808126 3.364743 2.154144 1.090327 0.000000 16 H 2.505273 2.723236 2.157979 1.087785 1.771454 17 H 3.116442 2.644527 2.152368 1.089623 1.772636 18 C 3.605927 2.306497 1.520964 2.510114 2.772109 19 H 3.890267 2.542044 2.158487 3.458327 3.775440 20 H 4.452691 3.276315 2.150923 2.772133 2.588223 21 H 3.864912 2.544368 2.155753 2.735676 3.101307 22 C 2.851687 2.426096 1.522849 2.516845 2.778715 23 H 3.843311 3.367970 2.156900 2.768177 2.584101 24 H 3.225260 2.662180 2.156070 3.461596 3.770864 25 H 2.561666 2.719925 2.163539 2.766874 3.137932 16 17 18 19 20 16 H 0.000000 17 H 1.768894 0.000000 18 C 3.456754 2.733276 0.000000 19 H 4.290162 3.725128 1.090097 0.000000 20 H 3.772232 3.104179 1.089533 1.771419 0.000000 21 H 3.727073 2.506098 1.089183 1.770786 1.771798 22 C 2.752775 3.459545 2.507049 2.738097 2.763291 23 H 3.101665 3.769310 2.784139 3.127436 2.595176 24 H 3.752354 4.285914 2.716618 2.492846 3.070933 25 H 2.555476 3.754921 3.457548 3.725397 3.773040 21 22 23 24 25 21 H 0.000000 22 C 3.454639 0.000000 23 H 3.781023 1.090107 0.000000 24 H 3.714304 1.091057 1.771153 0.000000 25 H 4.291220 1.089445 1.767153 1.774037 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720526 -1.240718 -0.549399 2 8 0 -2.249262 -0.324482 -0.163556 3 6 0 -2.262240 0.843323 -0.956787 4 6 0 -2.927905 -0.157473 1.058068 5 1 0 -1.696084 0.631347 -1.859372 6 1 0 -3.289253 1.120358 -1.212451 7 1 0 -1.786196 1.674880 -0.427023 8 1 0 -2.853555 -1.091717 1.609049 9 1 0 -3.982146 0.078092 0.884599 10 1 0 -2.477812 0.647078 1.648483 11 8 0 0.183657 -1.458289 -0.840627 12 8 0 0.737557 -0.158393 -0.992749 13 6 0 1.538720 0.164291 0.153073 14 6 0 2.657221 -0.854331 0.313703 15 1 0 3.314709 -0.561377 1.132666 16 1 0 2.247771 -1.839261 0.527103 17 1 0 3.242565 -0.911389 -0.603573 18 6 0 2.090984 1.535302 -0.205626 19 1 0 1.277689 2.244147 -0.361836 20 1 0 2.724356 1.902004 0.601501 21 1 0 2.682994 1.476660 -1.117988 22 6 0 0.667096 0.238721 1.399588 23 1 0 1.265969 0.538698 2.259645 24 1 0 -0.128081 0.971992 1.256717 25 1 0 0.218718 -0.730480 1.615222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4114776 0.8178948 0.8047930 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1891777317 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000000 0.000000 Ang= 0.00 deg. 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(RM062X) = -463.816322179 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001261 -0.000000557 0.000000228 2 8 0.000000191 -0.000000377 -0.000001153 3 6 0.000000325 -0.000001313 -0.000001808 4 6 -0.000000320 -0.000000083 -0.000001686 5 1 0.000000947 -0.000001164 -0.000001691 6 1 0.000000315 -0.000000999 -0.000002815 7 1 -0.000000236 -0.000000237 -0.000001872 8 1 -0.000000268 0.000000039 -0.000000866 9 1 -0.000000409 -0.000000311 -0.000002250 10 1 -0.000000952 0.000000468 -0.000001407 11 8 0.000000968 -0.000001001 0.000000263 12 8 0.000000471 -0.000000732 0.000000489 13 6 0.000000311 0.000000240 0.000001026 14 6 0.000000187 0.000000253 0.000002166 15 1 -0.000000196 0.000000858 0.000002548 16 1 0.000000651 0.000000206 0.000002452 17 1 0.000000895 -0.000000099 0.000002368 18 6 -0.000000218 0.000000216 0.000000606 19 1 -0.000000586 0.000000407 -0.000000334 20 1 -0.000000719 0.000000949 0.000000967 21 1 0.000000382 0.000000026 0.000000596 22 6 -0.000000592 0.000000610 0.000000685 23 1 -0.000001180 0.000001308 0.000000949 24 1 -0.000000854 0.000000699 -0.000000294 25 1 -0.000000372 0.000000594 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002815 RMS 0.000001028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000585 RMS 0.000000095 Search for a local minimum. Step number 33 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -1.56D-09 DEPred=-1.89D-11 R= 8.27D+01 Trust test= 8.27D+01 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 1 1 1 1 1 1 1 1 -1 0 -1 0 0 Eigenvalues --- 0.00001 0.00118 0.00312 0.00429 0.00464 Eigenvalues --- 0.00659 0.00988 0.01562 0.02593 0.03360 Eigenvalues --- 0.04086 0.04875 0.05662 0.05698 0.05732 Eigenvalues --- 0.05762 0.05789 0.06024 0.06609 0.07739 Eigenvalues --- 0.07768 0.07962 0.08126 0.08221 0.10219 Eigenvalues --- 0.11491 0.14111 0.15362 0.15957 0.15971 Eigenvalues --- 0.15991 0.16029 0.16051 0.16120 0.16183 Eigenvalues --- 0.16245 0.16366 0.16424 0.16679 0.16887 Eigenvalues --- 0.17498 0.17742 0.19763 0.20427 0.27994 Eigenvalues --- 0.30338 0.31824 0.32629 0.33135 0.33823 Eigenvalues --- 0.33920 0.34065 0.34136 0.34351 0.34397 Eigenvalues --- 0.34416 0.34563 0.34691 0.34755 0.34974 Eigenvalues --- 0.35121 0.36219 0.37191 0.39799 0.43614 Eigenvalues --- 0.44776 0.49420 0.54526 0.60421 Eigenvalue 1 is 1.10D-05 Eigenvector: D1 D3 D20 D10 D22 1 0.39805 -0.37329 -0.23831 0.23771 -0.23173 D11 D12 D26 D28 D23 1 0.23141 0.23091 -0.21121 -0.20464 -0.19843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.70830105D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.60463 0.19450 0.16783 0.08935 -0.05630 Iteration 1 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44604 0.00000 0.00000 0.00000 0.00000 3.44605 R2 1.84158 0.00000 0.00000 0.00000 0.00000 1.84158 R3 2.66790 0.00000 0.00000 0.00000 0.00000 2.66790 R4 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R5 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R6 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R7 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R8 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R9 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R10 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R11 2.68559 0.00000 0.00000 0.00000 0.00000 2.68559 R12 2.71154 0.00000 0.00000 0.00000 0.00000 2.71154 R13 2.87489 0.00000 0.00000 0.00000 0.00000 2.87489 R14 2.87421 0.00000 0.00000 0.00000 0.00000 2.87421 R15 2.87777 0.00000 0.00000 0.00000 0.00000 2.87777 R16 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R17 2.05562 0.00000 0.00000 0.00000 0.00000 2.05561 R18 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R21 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R22 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R23 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R24 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 A1 2.83450 0.00000 0.00000 0.00000 0.00000 2.83450 A2 1.88014 0.00000 0.00000 0.00000 0.00000 1.88014 A3 2.27511 0.00000 0.00000 0.00000 0.00000 2.27511 A4 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A5 1.87615 0.00000 0.00000 0.00000 0.00000 1.87615 A6 1.92772 0.00000 0.00000 0.00000 0.00000 1.92773 A7 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A8 1.92249 0.00000 0.00000 0.00000 0.00000 1.92249 A9 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A10 1.90595 0.00000 0.00000 0.00000 0.00000 1.90595 A11 1.88069 0.00000 0.00000 0.00000 0.00000 1.88069 A12 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 A13 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A14 1.90845 0.00000 0.00000 0.00000 0.00000 1.90845 A15 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A16 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A17 1.76135 0.00000 0.00000 0.00000 0.00000 1.76135 A18 1.91541 0.00000 0.00000 0.00000 0.00000 1.91542 A19 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A20 1.78966 0.00000 0.00000 0.00000 0.00000 1.78966 A21 1.92310 0.00000 0.00000 0.00000 0.00000 1.92310 A22 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A23 1.94670 0.00000 0.00000 0.00000 0.00000 1.94669 A24 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565 A25 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A26 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A27 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A28 1.89960 0.00000 0.00000 0.00000 0.00000 1.89959 A29 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A30 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A31 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A32 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A33 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A34 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A35 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A36 1.89936 0.00000 0.00000 0.00000 0.00000 1.89936 A37 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A38 1.92070 0.00000 0.00000 0.00000 0.00000 1.92070 A39 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A40 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A41 1.89099 0.00000 0.00000 0.00000 0.00000 1.89099 A42 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 D1 0.40280 0.00000 -0.00001 -0.00001 -0.00002 0.40278 D2 -2.09878 0.00000 0.00000 -0.00001 -0.00001 -2.09880 D3 0.20296 0.00000 0.00001 0.00001 0.00002 0.20298 D4 0.48839 0.00000 0.00000 0.00000 0.00000 0.48839 D5 2.58630 0.00000 0.00000 0.00000 0.00000 2.58630 D6 -1.58449 0.00000 0.00000 0.00000 0.00000 -1.58449 D7 3.11429 0.00000 0.00000 0.00000 0.00000 3.11429 D8 -1.07099 0.00000 -0.00001 0.00000 0.00000 -1.07099 D9 1.04141 0.00000 0.00000 0.00000 0.00000 1.04141 D10 -0.64643 0.00000 -0.00001 0.00000 -0.00001 -0.64644 D11 -2.73202 0.00000 -0.00001 0.00000 -0.00001 -2.73203 D12 1.44046 0.00000 -0.00001 0.00000 -0.00001 1.44045 D13 -3.12387 0.00000 0.00000 0.00000 0.00000 -3.12387 D14 1.07373 0.00000 0.00000 0.00000 0.00000 1.07373 D15 -1.03698 0.00000 0.00000 0.00000 0.00000 -1.03698 D16 1.75053 0.00000 0.00000 0.00000 0.00000 1.75053 D17 1.03192 0.00000 0.00000 0.00000 0.00000 1.03192 D18 3.09880 0.00000 0.00000 0.00000 0.00000 3.09880 D19 -1.12291 0.00000 0.00000 0.00000 0.00000 -1.12291 D20 3.05799 0.00000 0.00000 0.00000 0.00000 3.05799 D21 -1.12688 0.00000 0.00000 0.00000 0.00000 -1.12688 D22 0.96643 0.00000 0.00000 0.00000 0.00000 0.96643 D23 1.08636 0.00000 0.00000 0.00000 0.00000 1.08636 D24 -3.09851 0.00000 0.00000 0.00000 0.00000 -3.09851 D25 -1.00520 0.00000 0.00000 0.00000 0.00000 -1.00520 D26 -1.08418 0.00000 0.00000 0.00000 0.00000 -1.08418 D27 1.01413 0.00000 0.00000 0.00000 0.00000 1.01413 D28 3.10744 0.00000 0.00000 0.00000 0.00000 3.10744 D29 1.04318 0.00000 0.00000 0.00000 0.00000 1.04318 D30 3.13617 0.00000 0.00000 0.00000 0.00000 3.13616 D31 -1.05364 0.00000 0.00000 0.00000 0.00000 -1.05364 D32 3.09702 0.00000 0.00000 0.00000 0.00000 3.09702 D33 -1.09318 0.00000 0.00000 0.00000 0.00000 -1.09318 D34 1.00020 0.00000 0.00000 0.00000 0.00000 1.00020 D35 -1.00939 0.00000 0.00000 0.00000 0.00000 -1.00939 D36 1.08359 0.00000 0.00000 0.00000 0.00000 1.08359 D37 -3.10621 0.00000 0.00000 0.00000 0.00000 -3.10621 D38 -3.08621 0.00000 0.00000 0.00000 0.00000 -3.08621 D39 -0.99695 0.00000 0.00000 0.00000 0.00000 -0.99695 D40 1.10532 0.00000 0.00000 0.00000 0.00000 1.10532 D41 1.05646 0.00000 0.00000 0.00000 0.00000 1.05646 D42 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D43 -1.03520 0.00000 0.00000 0.00000 0.00000 -1.03520 D44 -1.11689 0.00000 0.00000 0.00000 0.00000 -1.11689 D45 0.97236 0.00000 0.00000 0.00000 0.00000 0.97236 D46 3.07463 0.00000 0.00000 0.00000 0.00000 3.07463 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.071086D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735955 -0.977870 -0.922410 2 8 0 -2.247135 -0.246519 -0.210465 3 6 0 -2.267468 1.121624 -0.558201 4 6 0 -2.896329 -0.504941 1.011245 5 1 0 -1.723894 1.229214 -1.492587 6 1 0 -3.297451 1.470028 -0.679107 7 1 0 -1.771970 1.722671 0.211202 8 1 0 -2.818012 -1.571039 1.209285 9 1 0 -3.952045 -0.223495 0.954151 10 1 0 -2.425640 0.050079 1.829096 11 8 0 0.159366 -1.084015 -1.292319 12 8 0 0.721489 0.189524 -1.006325 13 6 0 1.551356 0.102045 0.160964 14 6 0 2.663888 -0.911330 -0.062152 15 1 0 3.342434 -0.915331 0.791296 16 1 0 2.250431 -1.909718 -0.186852 17 1 0 3.227721 -0.653095 -0.958078 18 6 0 2.107805 1.512798 0.277031 19 1 0 1.297665 2.233151 0.391384 20 1 0 2.762644 1.582189 1.145049 21 1 0 2.678399 1.767866 -0.614979 22 6 0 0.708960 -0.251740 1.379272 23 1 0 1.329906 -0.263083 2.275168 24 1 0 -0.082541 0.487023 1.514038 25 1 0 0.256779 -1.236066 1.262976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.823569 0.000000 3 C 2.624130 1.411790 0.000000 4 C 2.937670 1.407413 2.346133 0.000000 5 H 2.484421 2.023711 1.086336 3.263598 0.000000 6 H 3.551431 2.066234 1.094015 2.630340 1.787687 7 H 3.106658 2.069129 1.094877 2.620402 1.774459 8 H 3.038246 2.023844 3.267651 1.087161 4.042106 9 H 3.799184 2.064844 2.633316 1.094078 3.614077 10 H 3.388584 2.068730 2.621529 1.094749 3.593937 11 O 0.974524 2.768222 3.360550 3.870272 2.989616 12 O 1.869222 3.104232 3.162830 4.200176 2.701352 13 C 2.751673 3.832491 4.017481 4.568732 3.838229 14 C 3.507621 4.958036 5.356981 5.677442 5.087308 15 H 4.424246 5.717877 6.118932 6.256114 5.956750 16 H 3.213703 4.795299 5.453288 5.467904 5.230019 17 H 3.977119 5.540602 5.788491 6.434607 5.324215 18 C 3.965987 4.722113 4.471425 5.445337 4.230116 19 H 4.021482 4.367676 3.853229 5.046876 3.699601 20 H 4.802966 5.502679 5.330592 6.033075 5.216390 21 H 4.392196 5.336878 4.988231 6.236012 4.521119 22 C 2.812967 3.356455 3.807762 3.632859 4.044697 23 H 3.873397 4.355900 4.783983 4.417811 5.074310 24 H 2.917043 2.863121 3.077466 3.025590 3.504951 25 H 2.414146 3.069172 3.904768 3.246537 4.194496 6 7 8 9 10 6 H 0.000000 7 H 1.784257 0.000000 8 H 3.611644 3.597068 0.000000 9 H 2.442139 3.015338 1.779606 0.000000 10 H 3.011211 2.417112 1.779366 1.780529 0.000000 11 O 4.341515 3.723992 3.919183 4.763488 4.208522 12 O 4.230679 3.170213 4.531730 5.084877 4.238335 13 C 5.107644 3.697762 4.794744 5.569789 4.312988 14 C 6.448959 5.166190 5.665951 6.728786 5.514021 15 H 7.206948 5.783830 6.209329 7.329023 5.939673 16 H 6.514906 5.434373 5.268114 6.528089 5.456234 17 H 6.867557 5.657595 6.487756 7.442460 6.342183 18 C 5.489337 3.886005 5.885815 6.339951 5.010047 19 H 4.779477 3.117004 5.663888 5.823339 4.549266 20 H 6.329682 4.631903 6.410202 6.955860 5.452850 21 H 5.983611 4.526632 6.684816 7.098625 5.914010 22 C 4.822109 3.379008 3.769480 4.680437 3.181061 23 H 5.757070 4.221944 4.477955 5.444783 3.794888 24 H 4.013955 2.465436 3.436757 3.973836 2.404224 25 H 4.871056 3.738473 3.093450 4.339916 3.028206 11 12 13 14 15 11 O 0.000000 12 O 1.421153 0.000000 13 C 2.335895 1.434885 0.000000 14 C 2.795669 2.424099 1.521328 0.000000 15 H 3.808127 3.364743 2.154143 1.090327 0.000000 16 H 2.505274 2.723237 2.157979 1.087785 1.771454 17 H 3.116442 2.644528 2.152368 1.089623 1.772636 18 C 3.605927 2.306497 1.520964 2.510114 2.772109 19 H 3.890267 2.542043 2.158487 3.458327 3.775441 20 H 4.452691 3.276315 2.150923 2.772133 2.588224 21 H 3.864912 2.544369 2.155754 2.735676 3.101306 22 C 2.851690 2.426096 1.522849 2.516845 2.778715 23 H 3.843313 3.367970 2.156901 2.768176 2.584100 24 H 3.225263 2.662180 2.156070 3.461595 3.770863 25 H 2.561668 2.719925 2.163539 2.766874 3.137932 16 17 18 19 20 16 H 0.000000 17 H 1.768894 0.000000 18 C 3.456754 2.733276 0.000000 19 H 4.290162 3.725129 1.090097 0.000000 20 H 3.772232 3.104180 1.089534 1.771419 0.000000 21 H 3.727073 2.506097 1.089183 1.770786 1.771799 22 C 2.752775 3.459545 2.507049 2.738098 2.763290 23 H 3.101664 3.769310 2.784139 3.127438 2.595176 24 H 3.752354 4.285915 2.716618 2.492847 3.070931 25 H 2.555476 3.754921 3.457548 3.725398 3.773040 21 22 23 24 25 21 H 0.000000 22 C 3.454640 0.000000 23 H 3.781024 1.090107 0.000000 24 H 3.714305 1.091058 1.771154 0.000000 25 H 4.291220 1.089445 1.767153 1.774037 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720525 -1.240725 -0.549379 2 8 0 -2.249265 -0.324485 -0.163550 3 6 0 -2.262238 0.843306 -0.956800 4 6 0 -2.927907 -0.157454 1.058070 5 1 0 -1.696080 0.631315 -1.859380 6 1 0 -3.289249 1.120340 -1.212473 7 1 0 -1.786194 1.674872 -0.427048 8 1 0 -2.853563 -1.091690 1.609065 9 1 0 -3.982148 0.078113 0.884597 10 1 0 -2.477811 0.647103 1.648473 11 8 0 0.183657 -1.458301 -0.840607 12 8 0 0.737557 -0.158407 -0.992746 13 6 0 1.538721 0.164293 0.153070 14 6 0 2.657221 -0.854328 0.313716 15 1 0 3.314709 -0.561362 1.132675 16 1 0 2.247770 -1.839254 0.527132 17 1 0 3.242565 -0.911401 -0.603558 18 6 0 2.090987 1.535298 -0.205649 19 1 0 1.277692 2.244141 -0.361872 20 1 0 2.724358 1.902013 0.601472 21 1 0 2.682997 1.476641 -1.118010 22 6 0 0.667097 0.238743 1.399586 23 1 0 1.265971 0.538732 2.259637 24 1 0 -0.128079 0.972014 1.256704 25 1 0 0.218717 -0.730454 1.615233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4114781 0.8178943 0.8047924 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1891280473 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000000 0.000000 Ang= 0.00 deg. 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(RM062X) = -463.816322180 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000888 -0.000000722 0.000000107 2 8 0.000000502 -0.000000711 -0.000001205 3 6 0.000000191 -0.000000552 -0.000002025 4 6 -0.000000448 -0.000000174 -0.000001339 5 1 0.000000868 -0.000001221 -0.000001692 6 1 0.000000394 -0.000001143 -0.000002676 7 1 -0.000000227 -0.000000333 -0.000001994 8 1 -0.000000251 0.000000094 -0.000000839 9 1 -0.000000325 -0.000000374 -0.000002285 10 1 -0.000001004 0.000000435 -0.000001529 11 8 0.000001064 -0.000001158 0.000000737 12 8 0.000000860 -0.000000225 0.000000272 13 6 0.000000069 0.000000123 0.000001036 14 6 0.000000363 0.000000307 0.000002197 15 1 -0.000000171 0.000000860 0.000002560 16 1 0.000000593 0.000000120 0.000002398 17 1 0.000000883 -0.000000088 0.000002323 18 6 -0.000000244 0.000000386 0.000000569 19 1 -0.000000414 0.000000240 -0.000000329 20 1 -0.000000795 0.000000935 0.000000858 21 1 0.000000219 -0.000000024 0.000000760 22 6 -0.000000606 0.000000704 0.000000551 23 1 -0.000001194 0.000001313 0.000000969 24 1 -0.000000856 0.000000627 -0.000000277 25 1 -0.000000359 0.000000581 0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002676 RMS 0.000001024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000525 RMS 0.000000085 Search for a local minimum. Step number 34 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -1.00D-09 DEPred=-2.07D-12 R= 4.84D+02 Trust test= 4.84D+02 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 1 1 1 1 1 1 1 1 -1 0 -1 0 0 Eigenvalues --- 0.00004 0.00148 0.00271 0.00455 0.00467 Eigenvalues --- 0.00550 0.00950 0.01152 0.01792 0.02306 Eigenvalues --- 0.03940 0.04920 0.05469 0.05662 0.05701 Eigenvalues --- 0.05756 0.05781 0.05888 0.06461 0.07096 Eigenvalues --- 0.07767 0.07879 0.07993 0.08172 0.08828 Eigenvalues --- 0.11076 0.13592 0.14757 0.15196 0.15975 Eigenvalues --- 0.15993 0.16029 0.16050 0.16053 0.16142 Eigenvalues --- 0.16207 0.16338 0.16398 0.16533 0.16774 Eigenvalues --- 0.17028 0.17712 0.18039 0.19377 0.25654 Eigenvalues --- 0.30344 0.31087 0.32596 0.33370 0.33570 Eigenvalues --- 0.33924 0.33991 0.34103 0.34345 0.34394 Eigenvalues --- 0.34413 0.34546 0.34694 0.34762 0.34844 Eigenvalues --- 0.35092 0.36141 0.38520 0.40367 0.41878 Eigenvalues --- 0.44209 0.45216 0.52834 0.63969 Eigenvalue 1 is 3.81D-05 Eigenvector: D3 D1 D2 D20 D22 1 -0.43843 0.43439 0.34090 -0.19700 -0.19382 D4 D26 D28 D19 D10 1 -0.19274 -0.16514 -0.16197 -0.14806 0.14341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.55416010D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.44673 0.44358 -0.03386 -0.01028 0.15383 Iteration 1 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44605 0.00000 0.00000 0.00001 0.00000 3.44605 R2 1.84158 0.00000 0.00000 0.00000 0.00000 1.84158 R3 2.66790 0.00000 0.00000 0.00000 0.00000 2.66790 R4 2.65963 0.00000 0.00000 0.00000 0.00000 2.65962 R5 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R6 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R7 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R8 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R9 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R10 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R11 2.68559 0.00000 0.00000 0.00000 0.00000 2.68559 R12 2.71154 0.00000 0.00000 0.00000 0.00000 2.71154 R13 2.87489 0.00000 0.00000 0.00000 0.00000 2.87489 R14 2.87421 0.00000 0.00000 0.00000 0.00000 2.87421 R15 2.87777 0.00000 0.00000 0.00000 0.00000 2.87777 R16 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R17 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R18 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R21 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R22 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R23 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R24 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 A1 2.83450 0.00000 0.00000 0.00000 0.00000 2.83450 A2 1.88014 0.00000 0.00000 0.00000 0.00000 1.88014 A3 2.27511 0.00000 0.00000 0.00000 0.00000 2.27511 A4 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A5 1.87615 0.00000 0.00000 0.00000 0.00000 1.87615 A6 1.92773 0.00000 0.00000 0.00000 0.00000 1.92773 A7 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A8 1.92249 0.00000 0.00000 0.00000 0.00000 1.92249 A9 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A10 1.90595 0.00000 0.00000 0.00000 0.00000 1.90595 A11 1.88069 0.00000 0.00000 0.00000 0.00000 1.88069 A12 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 A13 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A14 1.90845 0.00000 0.00000 0.00000 0.00000 1.90845 A15 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A16 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A17 1.76135 0.00000 0.00000 0.00000 0.00000 1.76135 A18 1.91542 0.00000 0.00000 0.00000 0.00000 1.91542 A19 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A20 1.78966 0.00000 0.00000 0.00000 0.00000 1.78966 A21 1.92310 0.00000 0.00000 0.00000 0.00000 1.92310 A22 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A23 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A24 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565 A25 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A26 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A27 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A28 1.89959 0.00000 0.00000 0.00000 0.00000 1.89960 A29 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A30 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A31 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A32 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A33 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A34 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A35 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A36 1.89936 0.00000 0.00000 0.00000 0.00000 1.89936 A37 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A38 1.92070 0.00000 0.00000 0.00000 0.00000 1.92070 A39 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A40 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A41 1.89099 0.00000 0.00000 0.00000 0.00000 1.89099 A42 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 D1 0.40278 0.00000 0.00001 0.00000 0.00001 0.40279 D2 -2.09880 0.00000 0.00001 0.00000 0.00000 -2.09879 D3 0.20298 0.00000 -0.00001 0.00000 -0.00001 0.20297 D4 0.48839 0.00000 0.00000 0.00000 0.00000 0.48840 D5 2.58630 0.00000 0.00000 0.00000 0.00000 2.58630 D6 -1.58449 0.00000 0.00000 0.00000 0.00000 -1.58449 D7 3.11429 0.00000 0.00000 0.00000 0.00001 3.11430 D8 -1.07099 0.00000 0.00000 0.00000 0.00001 -1.07098 D9 1.04141 0.00000 0.00000 0.00000 0.00001 1.04141 D10 -0.64644 0.00000 0.00001 0.00001 0.00001 -0.64643 D11 -2.73203 0.00000 0.00001 0.00001 0.00001 -2.73202 D12 1.44045 0.00000 0.00001 0.00001 0.00001 1.44046 D13 -3.12387 0.00000 0.00000 0.00000 0.00000 -3.12386 D14 1.07373 0.00000 0.00000 0.00000 0.00000 1.07373 D15 -1.03698 0.00000 0.00000 0.00000 0.00000 -1.03698 D16 1.75053 0.00000 0.00000 0.00000 0.00000 1.75053 D17 1.03192 0.00000 0.00000 0.00000 0.00000 1.03192 D18 3.09880 0.00000 0.00000 0.00000 0.00000 3.09880 D19 -1.12291 0.00000 0.00000 0.00000 0.00000 -1.12291 D20 3.05799 0.00000 0.00000 0.00000 0.00000 3.05799 D21 -1.12688 0.00000 0.00000 0.00000 0.00000 -1.12688 D22 0.96643 0.00000 0.00000 0.00000 0.00000 0.96643 D23 1.08636 0.00000 0.00000 0.00000 0.00000 1.08636 D24 -3.09851 0.00000 0.00000 0.00000 0.00000 -3.09851 D25 -1.00520 0.00000 0.00000 0.00000 0.00000 -1.00520 D26 -1.08418 0.00000 0.00000 0.00000 0.00000 -1.08418 D27 1.01413 0.00000 0.00000 0.00000 0.00000 1.01413 D28 3.10744 0.00000 0.00000 0.00000 0.00000 3.10745 D29 1.04318 0.00000 0.00000 0.00000 0.00000 1.04318 D30 3.13616 0.00000 0.00000 0.00000 0.00000 3.13616 D31 -1.05364 0.00000 0.00000 0.00000 0.00000 -1.05364 D32 3.09702 0.00000 0.00000 0.00000 0.00000 3.09702 D33 -1.09318 0.00000 0.00000 0.00000 0.00000 -1.09318 D34 1.00020 0.00000 0.00000 0.00000 0.00000 1.00020 D35 -1.00939 0.00000 0.00000 0.00000 0.00000 -1.00939 D36 1.08359 0.00000 0.00000 0.00000 0.00000 1.08359 D37 -3.10621 0.00000 0.00000 0.00000 0.00000 -3.10621 D38 -3.08621 0.00000 0.00000 0.00000 0.00000 -3.08621 D39 -0.99695 0.00000 0.00000 0.00000 0.00000 -0.99695 D40 1.10532 0.00000 0.00000 0.00000 0.00000 1.10532 D41 1.05646 0.00000 0.00000 0.00000 0.00000 1.05646 D42 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D43 -1.03520 0.00000 0.00000 0.00000 0.00000 -1.03520 D44 -1.11689 0.00000 0.00000 0.00000 0.00000 -1.11689 D45 0.97236 0.00000 0.00000 0.00000 0.00000 0.97236 D46 3.07463 0.00000 0.00000 0.00000 0.00000 3.07463 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.938322D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735953 -0.977871 -0.922411 2 8 0 -2.247132 -0.246516 -0.210464 3 6 0 -2.267470 1.121626 -0.558201 4 6 0 -2.896328 -0.504938 1.011246 5 1 0 -1.723901 1.229217 -1.492590 6 1 0 -3.297455 1.470027 -0.679103 7 1 0 -1.771970 1.722675 0.211198 8 1 0 -2.818005 -1.571035 1.209289 9 1 0 -3.952045 -0.223499 0.954148 10 1 0 -2.425644 0.050087 1.829097 11 8 0 0.159367 -1.084018 -1.292319 12 8 0 0.721490 0.189522 -1.006326 13 6 0 1.551356 0.102043 0.160964 14 6 0 2.663889 -0.911331 -0.062151 15 1 0 3.342434 -0.915332 0.791298 16 1 0 2.250433 -1.909719 -0.186852 17 1 0 3.227723 -0.653094 -0.958077 18 6 0 2.107804 1.512797 0.277032 19 1 0 1.297663 2.233149 0.391386 20 1 0 2.762643 1.582188 1.145049 21 1 0 2.678397 1.767867 -0.614978 22 6 0 0.708960 -0.251742 1.379271 23 1 0 1.329905 -0.263084 2.275168 24 1 0 -0.082543 0.487019 1.514037 25 1 0 0.256782 -1.236070 1.262976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.823571 0.000000 3 C 2.624135 1.411790 0.000000 4 C 2.937671 1.407413 2.346133 0.000000 5 H 2.484428 2.023711 1.086336 3.263598 0.000000 6 H 3.551436 2.066234 1.094015 2.630336 1.787687 7 H 3.106662 2.069129 1.094877 2.620404 1.774459 8 H 3.038244 2.023844 3.267650 1.087161 4.042107 9 H 3.799184 2.064844 2.633317 1.094078 3.614075 10 H 3.388591 2.068730 2.621528 1.094749 3.593938 11 O 0.974524 2.768223 3.360556 3.870273 2.989625 12 O 1.869221 3.104230 3.162834 4.200176 2.701362 13 C 2.751672 3.832488 4.017485 4.568731 3.838238 14 C 3.507621 4.958034 5.356985 5.677442 5.087318 15 H 4.424246 5.717874 6.118936 6.256113 5.956759 16 H 3.213704 4.795299 5.453293 5.467906 5.230029 17 H 3.977119 5.540601 5.788495 6.434608 5.324225 18 C 3.965986 4.722107 4.471426 5.445333 4.230123 19 H 4.021481 4.367669 3.853229 5.046871 3.699607 20 H 4.802965 5.502674 5.330593 6.033071 5.216398 21 H 4.392195 5.336872 4.988232 6.236009 4.521125 22 C 2.812966 3.356451 3.807766 3.632857 4.044705 23 H 3.873397 4.355896 4.783985 4.417809 5.074317 24 H 2.917040 2.863114 3.077467 3.025584 3.504956 25 H 2.414147 3.069173 3.904775 3.246540 4.194506 6 7 8 9 10 6 H 0.000000 7 H 1.784257 0.000000 8 H 3.611642 3.597069 0.000000 9 H 2.442136 3.015344 1.779606 0.000000 10 H 3.011204 2.417114 1.779366 1.780529 0.000000 11 O 4.341520 3.723997 3.919180 4.763488 4.208529 12 O 4.230684 3.170216 4.531725 5.084877 4.238339 13 C 5.107648 3.697765 4.794736 5.569789 4.312992 14 C 6.448963 5.166194 5.665945 6.728787 5.514027 15 H 7.206951 5.783833 6.209321 7.329023 5.939679 16 H 6.514911 5.434378 5.268110 6.528090 5.456243 17 H 6.867563 5.657598 6.487751 7.442461 6.342189 18 C 5.489339 3.886004 5.885806 6.339951 5.010048 19 H 4.779478 3.117001 5.663877 5.823338 4.549263 20 H 6.329684 4.631903 6.410193 6.955860 5.452851 21 H 5.983613 4.526630 6.684807 7.098624 5.914010 22 C 4.822111 3.379014 3.769470 4.680438 3.181067 23 H 5.757070 4.221948 4.477945 5.444783 3.794892 24 H 4.013954 2.465441 3.436744 3.973834 2.404225 25 H 4.871060 3.738482 3.093444 4.339919 3.028218 11 12 13 14 15 11 O 0.000000 12 O 1.421153 0.000000 13 C 2.335895 1.434885 0.000000 14 C 2.795669 2.424099 1.521327 0.000000 15 H 3.808127 3.364743 2.154143 1.090327 0.000000 16 H 2.505274 2.723236 2.157979 1.087785 1.771454 17 H 3.116443 2.644529 2.152368 1.089623 1.772636 18 C 3.605928 2.306498 1.520964 2.510114 2.772109 19 H 3.890267 2.542044 2.158487 3.458327 3.775441 20 H 4.452692 3.276315 2.150923 2.772133 2.588224 21 H 3.864912 2.544368 2.155754 2.735677 3.101308 22 C 2.851689 2.426097 1.522849 2.516844 2.778714 23 H 3.843313 3.367970 2.156900 2.768176 2.584100 24 H 3.225261 2.662180 2.156071 3.461595 3.770863 25 H 2.561668 2.719926 2.163539 2.766873 3.137930 16 17 18 19 20 16 H 0.000000 17 H 1.768894 0.000000 18 C 3.456754 2.733276 0.000000 19 H 4.290162 3.725129 1.090097 0.000000 20 H 3.772232 3.104179 1.089534 1.771419 0.000000 21 H 3.727074 2.506098 1.089183 1.770786 1.771799 22 C 2.752775 3.459544 2.507049 2.738097 2.763291 23 H 3.101665 3.769309 2.784138 3.127436 2.595176 24 H 3.752353 4.285915 2.716619 2.492847 3.070934 25 H 2.555475 3.754920 3.457548 3.725398 3.773040 21 22 23 24 25 21 H 0.000000 22 C 3.454640 0.000000 23 H 3.781023 1.090107 0.000000 24 H 3.714306 1.091058 1.771154 0.000000 25 H 4.291220 1.089445 1.767153 1.774037 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720523 -1.240727 -0.549380 2 8 0 -2.249262 -0.324484 -0.163549 3 6 0 -2.262242 0.843306 -0.956800 4 6 0 -2.927906 -0.157456 1.058071 5 1 0 -1.696088 0.631316 -1.859383 6 1 0 -3.289255 1.120337 -1.212467 7 1 0 -1.786197 1.674873 -0.427052 8 1 0 -2.853554 -1.091690 1.609068 9 1 0 -3.982148 0.078102 0.884597 10 1 0 -2.477816 0.647107 1.648472 11 8 0 0.183659 -1.458303 -0.840608 12 8 0 0.737558 -0.158408 -0.992747 13 6 0 1.538721 0.164294 0.153070 14 6 0 2.657223 -0.854325 0.313715 15 1 0 3.314709 -0.561358 1.132675 16 1 0 2.247774 -1.839252 0.527129 17 1 0 3.242567 -0.911395 -0.603559 18 6 0 2.090983 1.535300 -0.205648 19 1 0 1.277686 2.244141 -0.361869 20 1 0 2.724354 1.902015 0.601473 21 1 0 2.682993 1.476646 -1.118010 22 6 0 0.667097 0.238740 1.399586 23 1 0 1.265970 0.538731 2.259637 24 1 0 -0.128082 0.972008 1.256704 25 1 0 0.218721 -0.730458 1.615233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4114767 0.8178943 0.8047924 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1890965895 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RM062X) = -463.816322180 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000905 -0.000000753 0.000000236 2 8 0.000000257 -0.000000792 -0.000001260 3 6 0.000000353 -0.000000463 -0.000002042 4 6 -0.000000454 -0.000000160 -0.000001232 5 1 0.000000976 -0.000001297 -0.000001672 6 1 0.000000380 -0.000001061 -0.000002790 7 1 -0.000000235 -0.000000393 -0.000001931 8 1 -0.000000361 0.000000023 -0.000000866 9 1 -0.000000290 -0.000000264 -0.000002237 10 1 -0.000000900 0.000000367 -0.000001564 11 8 0.000001027 -0.000000947 0.000000482 12 8 0.000000788 -0.000000361 0.000000455 13 6 0.000000111 0.000000143 0.000001007 14 6 0.000000311 0.000000307 0.000002126 15 1 -0.000000142 0.000000847 0.000002571 16 1 0.000000574 0.000000114 0.000002433 17 1 0.000000896 -0.000000100 0.000002303 18 6 -0.000000221 0.000000380 0.000000577 19 1 -0.000000419 0.000000287 -0.000000344 20 1 -0.000000809 0.000000910 0.000000862 21 1 0.000000258 -0.000000038 0.000000738 22 6 -0.000000561 0.000000705 0.000000608 23 1 -0.000001192 0.000001274 0.000000957 24 1 -0.000000842 0.000000702 -0.000000273 25 1 -0.000000409 0.000000568 0.000000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002790 RMS 0.000001019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000087 Search for a local minimum. Step number 35 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -7.96D-12 DEPred=-2.94D-12 R= 2.71D+00 Trust test= 2.71D+00 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 1 1 1 1 1 1 1 1 -1 0 -1 0 0 Eigenvalues --- 0.00001 0.00233 0.00318 0.00345 0.00458 Eigenvalues --- 0.00487 0.00658 0.01763 0.02097 0.03502 Eigenvalues --- 0.04544 0.05284 0.05427 0.05666 0.05704 Eigenvalues --- 0.05752 0.05772 0.05858 0.07151 0.07612 Eigenvalues --- 0.07759 0.07955 0.08119 0.08296 0.11616 Eigenvalues --- 0.13481 0.14184 0.14476 0.15879 0.15969 Eigenvalues --- 0.15998 0.16047 0.16094 0.16164 0.16191 Eigenvalues --- 0.16256 0.16361 0.16421 0.16743 0.17246 Eigenvalues --- 0.17858 0.18061 0.18843 0.20212 0.26289 Eigenvalues --- 0.28863 0.31583 0.32748 0.32964 0.33794 Eigenvalues --- 0.33917 0.34072 0.34317 0.34361 0.34394 Eigenvalues --- 0.34420 0.34572 0.34667 0.34782 0.34833 Eigenvalues --- 0.35302 0.35724 0.37328 0.40863 0.43108 Eigenvalues --- 0.44303 0.44920 0.51780 0.61291 Eigenvalue 1 is 7.27D-06 Eigenvector: D1 D3 D2 D4 D6 1 0.53773 -0.46090 0.31401 -0.27532 -0.26273 D5 D10 D12 D11 A1 1 -0.25839 0.17784 0.16917 0.16816 -0.12605 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.57680018D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.43848 0.32557 0.15355 0.00194 0.08046 Iteration 1 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44605 0.00000 0.00000 0.00000 0.00000 3.44605 R2 1.84158 0.00000 0.00000 0.00000 0.00000 1.84158 R3 2.66790 0.00000 0.00000 0.00000 0.00000 2.66790 R4 2.65962 0.00000 0.00000 0.00000 0.00000 2.65963 R5 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R6 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R7 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R8 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R9 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R10 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R11 2.68559 0.00000 0.00000 0.00000 0.00000 2.68559 R12 2.71154 0.00000 0.00000 0.00000 0.00000 2.71154 R13 2.87489 0.00000 0.00000 0.00000 0.00000 2.87489 R14 2.87421 0.00000 0.00000 0.00000 0.00000 2.87421 R15 2.87777 0.00000 0.00000 0.00000 0.00000 2.87777 R16 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R17 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R18 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R21 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R22 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R23 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R24 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 A1 2.83450 0.00000 0.00000 0.00000 0.00000 2.83450 A2 1.88014 0.00000 0.00000 0.00000 0.00000 1.88014 A3 2.27511 0.00000 0.00000 0.00000 0.00000 2.27511 A4 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A5 1.87615 0.00000 0.00000 0.00000 0.00000 1.87615 A6 1.92773 0.00000 0.00000 0.00000 0.00000 1.92773 A7 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A8 1.92249 0.00000 0.00000 0.00000 0.00000 1.92249 A9 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A10 1.90595 0.00000 0.00000 0.00000 0.00000 1.90595 A11 1.88069 0.00000 0.00000 0.00000 0.00000 1.88069 A12 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 A13 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A14 1.90845 0.00000 0.00000 0.00000 0.00000 1.90845 A15 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A16 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A17 1.76135 0.00000 0.00000 0.00000 0.00000 1.76135 A18 1.91542 0.00000 0.00000 0.00000 0.00000 1.91542 A19 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A20 1.78966 0.00000 0.00000 0.00000 0.00000 1.78966 A21 1.92310 0.00000 0.00000 0.00000 0.00000 1.92310 A22 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A23 1.94669 0.00000 0.00000 0.00000 0.00000 1.94670 A24 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565 A25 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A26 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A27 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A28 1.89960 0.00000 0.00000 0.00000 0.00000 1.89960 A29 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A30 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A31 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A32 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A33 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A34 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A35 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A36 1.89936 0.00000 0.00000 0.00000 0.00000 1.89936 A37 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A38 1.92070 0.00000 0.00000 0.00000 0.00000 1.92070 A39 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A40 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A41 1.89099 0.00000 0.00000 0.00000 0.00000 1.89099 A42 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 D1 0.40279 0.00000 -0.00001 0.00000 -0.00001 0.40278 D2 -2.09879 0.00000 0.00000 0.00000 -0.00001 -2.09880 D3 0.20297 0.00000 0.00001 0.00000 0.00001 0.20298 D4 0.48840 0.00000 0.00000 0.00000 0.00000 0.48839 D5 2.58630 0.00000 0.00000 0.00000 0.00000 2.58630 D6 -1.58449 0.00000 0.00000 0.00000 0.00000 -1.58449 D7 3.11430 0.00000 0.00000 0.00000 -0.00001 3.11429 D8 -1.07098 0.00000 0.00000 0.00000 -0.00001 -1.07099 D9 1.04141 0.00000 0.00000 0.00000 -0.00001 1.04141 D10 -0.64643 0.00000 -0.00001 0.00000 -0.00001 -0.64644 D11 -2.73202 0.00000 -0.00001 0.00000 -0.00001 -2.73203 D12 1.44046 0.00000 -0.00001 0.00000 -0.00001 1.44045 D13 -3.12386 0.00000 0.00000 0.00000 0.00000 -3.12387 D14 1.07373 0.00000 0.00000 0.00000 0.00000 1.07373 D15 -1.03698 0.00000 0.00000 0.00000 0.00000 -1.03698 D16 1.75053 0.00000 0.00000 0.00000 0.00000 1.75053 D17 1.03192 0.00000 0.00000 0.00000 0.00000 1.03192 D18 3.09880 0.00000 0.00000 0.00000 0.00000 3.09880 D19 -1.12291 0.00000 0.00000 0.00000 0.00000 -1.12291 D20 3.05799 0.00000 0.00000 0.00000 0.00000 3.05799 D21 -1.12688 0.00000 0.00000 0.00000 0.00000 -1.12688 D22 0.96643 0.00000 0.00000 0.00000 0.00000 0.96643 D23 1.08636 0.00000 0.00000 0.00000 0.00000 1.08636 D24 -3.09851 0.00000 0.00000 0.00000 0.00000 -3.09851 D25 -1.00520 0.00000 0.00000 0.00000 0.00000 -1.00520 D26 -1.08418 0.00000 0.00000 0.00000 0.00000 -1.08418 D27 1.01413 0.00000 0.00000 0.00000 0.00000 1.01413 D28 3.10745 0.00000 0.00000 0.00000 0.00000 3.10744 D29 1.04318 0.00000 0.00000 0.00000 0.00000 1.04318 D30 3.13616 0.00000 0.00000 0.00000 0.00000 3.13617 D31 -1.05364 0.00000 0.00000 0.00000 0.00000 -1.05364 D32 3.09702 0.00000 0.00000 0.00000 0.00000 3.09702 D33 -1.09318 0.00000 0.00000 0.00000 0.00000 -1.09318 D34 1.00020 0.00000 0.00000 0.00000 0.00000 1.00020 D35 -1.00939 0.00000 0.00000 0.00000 0.00000 -1.00939 D36 1.08359 0.00000 0.00000 0.00000 0.00000 1.08359 D37 -3.10621 0.00000 0.00000 0.00000 0.00000 -3.10621 D38 -3.08621 0.00000 0.00000 0.00000 0.00000 -3.08620 D39 -0.99695 0.00000 0.00000 0.00000 0.00000 -0.99695 D40 1.10532 0.00000 0.00000 0.00000 0.00000 1.10532 D41 1.05646 0.00000 0.00000 0.00000 0.00000 1.05647 D42 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D43 -1.03520 0.00000 0.00000 0.00000 0.00000 -1.03520 D44 -1.11689 0.00000 0.00000 0.00000 0.00000 -1.11689 D45 0.97236 0.00000 0.00000 0.00000 0.00000 0.97236 D46 3.07463 0.00000 0.00000 0.00000 0.00000 3.07463 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.417539D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735954 -0.977870 -0.922410 2 8 0 -2.247134 -0.246519 -0.210465 3 6 0 -2.267469 1.121625 -0.558202 4 6 0 -2.896327 -0.504939 1.011246 5 1 0 -1.723895 1.229214 -1.492589 6 1 0 -3.297452 1.470027 -0.679107 7 1 0 -1.771969 1.722672 0.211199 8 1 0 -2.818008 -1.571037 1.209288 9 1 0 -3.952044 -0.223497 0.954152 10 1 0 -2.425639 0.050083 1.829096 11 8 0 0.159366 -1.084015 -1.292320 12 8 0 0.721489 0.189524 -1.006325 13 6 0 1.551356 0.102044 0.160964 14 6 0 2.663888 -0.911331 -0.062151 15 1 0 3.342433 -0.915331 0.791296 16 1 0 2.250431 -1.909718 -0.186852 17 1 0 3.227720 -0.653095 -0.958078 18 6 0 2.107804 1.512798 0.277033 19 1 0 1.297664 2.233150 0.391388 20 1 0 2.762645 1.582188 1.145049 21 1 0 2.678396 1.767867 -0.614979 22 6 0 0.708959 -0.251741 1.379272 23 1 0 1.329904 -0.263082 2.275169 24 1 0 -0.082543 0.487021 1.514037 25 1 0 0.256780 -1.236068 1.262977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.823569 0.000000 3 C 2.624131 1.411790 0.000000 4 C 2.937669 1.407413 2.346134 0.000000 5 H 2.484422 2.023711 1.086336 3.263598 0.000000 6 H 3.551432 2.066234 1.094015 2.630340 1.787687 7 H 3.106658 2.069128 1.094877 2.620402 1.774459 8 H 3.038244 2.023844 3.267651 1.087161 4.042107 9 H 3.799184 2.064844 2.633317 1.094078 3.614077 10 H 3.388585 2.068730 2.621529 1.094749 3.593937 11 O 0.974525 2.768222 3.360551 3.870272 2.989617 12 O 1.869222 3.104230 3.162830 4.200175 2.701354 13 C 2.751672 3.832490 4.017482 4.568730 3.838231 14 C 3.507620 4.958034 5.356982 5.677440 5.087310 15 H 4.424245 5.717875 6.118933 6.256112 5.956752 16 H 3.213702 4.795298 5.453289 5.467903 5.230021 17 H 3.977117 5.540600 5.788491 6.434605 5.324217 18 C 3.965987 4.722111 4.471425 5.445334 4.230118 19 H 4.021483 4.367674 3.853230 5.046872 3.699605 20 H 4.802966 5.502678 5.330594 6.033073 5.216394 21 H 4.392195 5.336874 4.988229 6.236008 4.521119 22 C 2.812966 3.356453 3.807764 3.632856 4.044700 23 H 3.873397 4.355898 4.783984 4.417808 5.074312 24 H 2.917041 2.863117 3.077466 3.025585 3.504952 25 H 2.414146 3.069173 3.904772 3.246537 4.194501 6 7 8 9 10 6 H 0.000000 7 H 1.784257 0.000000 8 H 3.611644 3.597068 0.000000 9 H 2.442140 3.015340 1.779606 0.000000 10 H 3.011209 2.417111 1.779366 1.780529 0.000000 11 O 4.341516 3.723992 3.919181 4.763488 4.208523 12 O 4.230680 3.170212 4.531727 5.084876 4.238333 13 C 5.107645 3.697762 4.794739 5.569787 4.312986 14 C 6.448959 5.166190 5.665946 6.728784 5.514020 15 H 7.206948 5.783830 6.209324 7.329021 5.939673 16 H 6.514906 5.434373 5.268110 6.528087 5.456235 17 H 6.867557 5.657594 6.487751 7.442458 6.342181 18 C 5.489338 3.886004 5.885810 6.339950 5.010044 19 H 4.779478 3.117003 5.663882 5.823337 4.549261 20 H 6.329684 4.631905 6.410198 6.955860 5.452849 21 H 5.983610 4.526628 6.684810 7.098622 5.914005 22 C 4.822110 3.379010 3.769474 4.680435 3.181060 23 H 5.757069 4.221944 4.477948 5.444780 3.794886 24 H 4.013954 2.465437 3.436748 3.973832 2.404220 25 H 4.871059 3.738476 3.093446 4.339916 3.028209 11 12 13 14 15 11 O 0.000000 12 O 1.421154 0.000000 13 C 2.335895 1.434885 0.000000 14 C 2.795669 2.424099 1.521327 0.000000 15 H 3.808127 3.364743 2.154143 1.090327 0.000000 16 H 2.505274 2.723237 2.157978 1.087784 1.771454 17 H 3.116441 2.644528 2.152368 1.089622 1.772636 18 C 3.605928 2.306497 1.520964 2.510114 2.772109 19 H 3.890268 2.542044 2.158488 3.458327 3.775440 20 H 4.452692 3.276315 2.150923 2.772132 2.588223 21 H 3.864911 2.544367 2.155754 2.735677 3.101308 22 C 2.851690 2.426097 1.522849 2.516845 2.778715 23 H 3.843315 3.367970 2.156901 2.768177 2.584101 24 H 3.225262 2.662179 2.156070 3.461595 3.770864 25 H 2.561669 2.719926 2.163539 2.766873 3.137931 16 17 18 19 20 16 H 0.000000 17 H 1.768894 0.000000 18 C 3.456754 2.733276 0.000000 19 H 4.290162 3.725129 1.090097 0.000000 20 H 3.772231 3.104178 1.089534 1.771419 0.000000 21 H 3.727074 2.506099 1.089183 1.770786 1.771799 22 C 2.752775 3.459544 2.507049 2.738097 2.763292 23 H 3.101665 3.769310 2.784138 3.127435 2.595176 24 H 3.752353 4.285914 2.716619 2.492846 3.070935 25 H 2.555475 3.754920 3.457548 3.725397 3.773040 21 22 23 24 25 21 H 0.000000 22 C 3.454640 0.000000 23 H 3.781024 1.090107 0.000000 24 H 3.714305 1.091058 1.771154 0.000000 25 H 4.291220 1.089445 1.767153 1.774037 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720525 -1.240729 -0.549371 2 8 0 -2.249264 -0.324486 -0.163548 3 6 0 -2.262239 0.843300 -0.956806 4 6 0 -2.927905 -0.157448 1.058072 5 1 0 -1.696082 0.631303 -1.859385 6 1 0 -3.289251 1.120332 -1.212478 7 1 0 -1.786195 1.674869 -0.427060 8 1 0 -2.853557 -1.091680 1.609074 9 1 0 -3.982146 0.078115 0.884599 10 1 0 -2.477810 0.647115 1.648468 11 8 0 0.183657 -1.458306 -0.840599 12 8 0 0.737557 -0.158412 -0.992746 13 6 0 1.538720 0.164294 0.153070 14 6 0 2.657221 -0.854325 0.313720 15 1 0 3.314709 -0.561354 1.132677 16 1 0 2.247770 -1.839250 0.527141 17 1 0 3.242564 -0.911403 -0.603554 18 6 0 2.090985 1.535297 -0.205657 19 1 0 1.277690 2.244140 -0.361881 20 1 0 2.724359 1.902016 0.601461 21 1 0 2.682994 1.476637 -1.118019 22 6 0 0.667097 0.238750 1.399584 23 1 0 1.265970 0.538746 2.259634 24 1 0 -0.128081 0.972018 1.256698 25 1 0 0.218719 -0.730447 1.615239 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4114769 0.8178946 0.8047927 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1891347947 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 0.000000 Ang= 0.00 deg. 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(RM062X) = -463.816322181 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000978 -0.000000789 0.000000065 2 8 0.000000435 -0.000000605 -0.000001124 3 6 0.000000365 -0.000000806 -0.000001905 4 6 -0.000000391 -0.000000109 -0.000001466 5 1 0.000000831 -0.000001226 -0.000001722 6 1 0.000000330 -0.000001110 -0.000002718 7 1 -0.000000239 -0.000000299 -0.000002005 8 1 -0.000000281 0.000000099 -0.000000823 9 1 -0.000000319 -0.000000352 -0.000002308 10 1 -0.000001040 0.000000403 -0.000001509 11 8 0.000001084 -0.000000628 0.000000798 12 8 0.000000769 -0.000000741 0.000000374 13 6 -0.000000036 0.000000288 0.000000898 14 6 0.000000343 0.000000363 0.000002089 15 1 -0.000000105 0.000000832 0.000002672 16 1 0.000000559 0.000000010 0.000002411 17 1 0.000000970 -0.000000065 0.000002265 18 6 -0.000000270 0.000000439 0.000000598 19 1 -0.000000398 0.000000224 -0.000000378 20 1 -0.000000832 0.000000928 0.000000884 21 1 0.000000253 -0.000000049 0.000000769 22 6 -0.000000640 0.000000735 0.000000603 23 1 -0.000001171 0.000001270 0.000000967 24 1 -0.000000819 0.000000626 -0.000000269 25 1 -0.000000376 0.000000562 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002718 RMS 0.000001023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000072 Search for a local minimum. Step number 36 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 36 DE= -2.61D-10 DEPred=-2.42D-12 R= 1.08D+02 Trust test= 1.08D+02 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 1 1 1 1 1 1 1 1 -1 0 -1 0 0 Eigenvalues --- 0.00002 0.00100 0.00289 0.00416 0.00484 Eigenvalues --- 0.00651 0.00774 0.01099 0.01843 0.03221 Eigenvalues --- 0.03874 0.04534 0.05356 0.05625 0.05698 Eigenvalues --- 0.05732 0.05751 0.05793 0.06850 0.07488 Eigenvalues --- 0.07521 0.07761 0.07987 0.08233 0.09875 Eigenvalues --- 0.10394 0.13313 0.15126 0.15298 0.15952 Eigenvalues --- 0.15995 0.16045 0.16054 0.16164 0.16186 Eigenvalues --- 0.16237 0.16304 0.16493 0.16559 0.16708 Eigenvalues --- 0.17298 0.17642 0.18163 0.19474 0.26212 Eigenvalues --- 0.29690 0.31252 0.32260 0.33122 0.33672 Eigenvalues --- 0.33873 0.33992 0.34123 0.34359 0.34374 Eigenvalues --- 0.34428 0.34539 0.34590 0.34714 0.34846 Eigenvalues --- 0.35115 0.35854 0.37578 0.40486 0.43080 Eigenvalues --- 0.44130 0.46658 0.51539 0.64782 Eigenvalue 1 is 1.77D-05 Eigenvector: D3 D1 D2 D8 D9 1 -0.45893 0.40884 0.37137 -0.17958 -0.17577 D7 A17 D5 D10 D6 1 -0.17017 0.15138 -0.13680 0.13551 -0.13300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.09429444D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.35861 0.46615 0.18168 0.11211 -0.11855 Iteration 1 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44605 0.00000 0.00000 0.00000 0.00000 3.44605 R2 1.84158 0.00000 0.00000 0.00000 0.00000 1.84158 R3 2.66790 0.00000 0.00000 0.00000 0.00000 2.66790 R4 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R5 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R6 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R7 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R8 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R9 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R10 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R11 2.68559 0.00000 0.00000 0.00000 0.00000 2.68559 R12 2.71154 0.00000 0.00000 0.00000 0.00000 2.71154 R13 2.87489 0.00000 0.00000 0.00000 0.00000 2.87489 R14 2.87421 0.00000 0.00000 0.00000 0.00000 2.87421 R15 2.87777 0.00000 0.00000 0.00000 0.00000 2.87777 R16 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R17 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R18 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R21 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R22 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R23 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R24 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 A1 2.83450 0.00000 0.00000 0.00000 0.00000 2.83450 A2 1.88014 0.00000 0.00000 0.00000 0.00000 1.88014 A3 2.27511 0.00000 0.00000 0.00000 0.00000 2.27511 A4 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A5 1.87615 0.00000 0.00000 0.00000 0.00000 1.87615 A6 1.92773 0.00000 0.00000 0.00000 0.00000 1.92772 A7 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A8 1.92249 0.00000 0.00000 0.00000 0.00000 1.92249 A9 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A10 1.90595 0.00000 0.00000 0.00000 0.00000 1.90595 A11 1.88069 0.00000 0.00000 0.00000 0.00000 1.88069 A12 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 A13 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A14 1.90845 0.00000 0.00000 0.00000 0.00000 1.90845 A15 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A16 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A17 1.76135 0.00000 0.00000 0.00000 0.00000 1.76134 A18 1.91542 0.00000 0.00000 0.00000 0.00000 1.91542 A19 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A20 1.78966 0.00000 0.00000 0.00000 0.00000 1.78966 A21 1.92310 0.00000 0.00000 0.00000 0.00000 1.92310 A22 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A23 1.94670 0.00000 0.00000 0.00000 0.00000 1.94670 A24 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565 A25 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A26 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A27 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A28 1.89960 0.00000 0.00000 0.00000 0.00000 1.89960 A29 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A30 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A31 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A32 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A33 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A34 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A35 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A36 1.89936 0.00000 0.00000 0.00000 0.00000 1.89936 A37 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A38 1.92070 0.00000 0.00000 0.00000 0.00000 1.92070 A39 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A40 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A41 1.89099 0.00000 0.00000 0.00000 0.00000 1.89099 A42 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 D1 0.40278 0.00000 0.00000 0.00000 0.00000 0.40278 D2 -2.09880 0.00000 0.00000 0.00000 0.00000 -2.09880 D3 0.20298 0.00000 0.00000 0.00000 0.00000 0.20299 D4 0.48839 0.00000 0.00000 0.00000 0.00000 0.48840 D5 2.58630 0.00000 0.00000 0.00000 0.00000 2.58630 D6 -1.58449 0.00000 0.00000 0.00000 0.00000 -1.58449 D7 3.11429 0.00000 0.00000 0.00000 0.00000 3.11430 D8 -1.07099 0.00000 0.00000 0.00000 0.00000 -1.07098 D9 1.04141 0.00000 0.00000 0.00000 0.00000 1.04141 D10 -0.64644 0.00000 0.00000 0.00000 0.00000 -0.64644 D11 -2.73203 0.00000 0.00000 0.00000 0.00000 -2.73202 D12 1.44045 0.00000 0.00000 0.00000 0.00000 1.44045 D13 -3.12387 0.00000 0.00000 0.00000 0.00000 -3.12387 D14 1.07373 0.00000 0.00000 0.00000 0.00000 1.07373 D15 -1.03698 0.00000 0.00000 0.00000 0.00000 -1.03698 D16 1.75053 0.00000 0.00000 0.00000 0.00000 1.75053 D17 1.03192 0.00000 0.00000 0.00000 0.00000 1.03192 D18 3.09880 0.00000 0.00000 0.00000 0.00000 3.09880 D19 -1.12291 0.00000 0.00000 0.00000 0.00000 -1.12291 D20 3.05799 0.00000 0.00000 0.00000 0.00000 3.05799 D21 -1.12688 0.00000 0.00000 0.00000 0.00000 -1.12688 D22 0.96643 0.00000 0.00000 0.00000 0.00000 0.96643 D23 1.08636 0.00000 0.00000 0.00000 0.00000 1.08636 D24 -3.09851 0.00000 0.00000 0.00000 0.00000 -3.09851 D25 -1.00520 0.00000 0.00000 0.00000 0.00000 -1.00520 D26 -1.08418 0.00000 0.00000 0.00000 0.00000 -1.08418 D27 1.01413 0.00000 0.00000 0.00000 0.00000 1.01413 D28 3.10744 0.00000 0.00000 0.00000 0.00000 3.10744 D29 1.04318 0.00000 0.00000 0.00000 0.00000 1.04318 D30 3.13617 0.00000 0.00000 0.00000 0.00000 3.13617 D31 -1.05364 0.00000 0.00000 0.00000 0.00000 -1.05364 D32 3.09702 0.00000 0.00000 0.00000 0.00000 3.09702 D33 -1.09318 0.00000 0.00000 0.00000 0.00000 -1.09318 D34 1.00020 0.00000 0.00000 0.00000 0.00000 1.00020 D35 -1.00939 0.00000 0.00000 0.00000 0.00000 -1.00939 D36 1.08359 0.00000 0.00000 0.00000 0.00000 1.08359 D37 -3.10621 0.00000 0.00000 0.00000 0.00000 -3.10621 D38 -3.08620 0.00000 0.00000 0.00000 0.00000 -3.08620 D39 -0.99695 0.00000 0.00000 0.00000 0.00000 -0.99695 D40 1.10532 0.00000 0.00000 0.00000 0.00000 1.10532 D41 1.05647 0.00000 0.00000 0.00000 0.00000 1.05647 D42 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D43 -1.03520 0.00000 0.00000 0.00000 0.00000 -1.03520 D44 -1.11689 0.00000 0.00000 0.00000 0.00000 -1.11689 D45 0.97236 0.00000 0.00000 0.00000 0.00000 0.97236 D46 3.07463 0.00000 0.00000 0.00000 0.00000 3.07463 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.736080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735953 -0.977870 -0.922408 2 8 0 -2.247133 -0.246519 -0.210463 3 6 0 -2.267469 1.121624 -0.558202 4 6 0 -2.896329 -0.504938 1.011247 5 1 0 -1.723898 1.229212 -1.492590 6 1 0 -3.297453 1.470026 -0.679105 7 1 0 -1.771968 1.722672 0.211197 8 1 0 -2.818010 -1.571035 1.209291 9 1 0 -3.952046 -0.223495 0.954150 10 1 0 -2.425643 0.050086 1.829097 11 8 0 0.159366 -1.084017 -1.292320 12 8 0 0.721490 0.189523 -1.006326 13 6 0 1.551356 0.102044 0.160964 14 6 0 2.663889 -0.911330 -0.062152 15 1 0 3.342434 -0.915331 0.791296 16 1 0 2.250433 -1.909718 -0.186854 17 1 0 3.227722 -0.653092 -0.958079 18 6 0 2.107804 1.512798 0.277034 19 1 0 1.297663 2.233150 0.391388 20 1 0 2.762644 1.582188 1.145050 21 1 0 2.678397 1.767868 -0.614977 22 6 0 0.708960 -0.251742 1.379271 23 1 0 1.329905 -0.263084 2.275168 24 1 0 -0.082543 0.487019 1.514036 25 1 0 0.256782 -1.236070 1.262975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.823570 0.000000 3 C 2.624130 1.411790 0.000000 4 C 2.937671 1.407413 2.346133 0.000000 5 H 2.484422 2.023711 1.086336 3.263598 0.000000 6 H 3.551432 2.066234 1.094015 2.630337 1.787687 7 H 3.106657 2.069129 1.094877 2.620404 1.774459 8 H 3.038247 2.023844 3.267651 1.087161 4.042107 9 H 3.799184 2.064844 2.633316 1.094078 3.614075 10 H 3.388587 2.068730 2.621528 1.094749 3.593938 11 O 0.974524 2.768222 3.360551 3.870274 2.989618 12 O 1.869221 3.104232 3.162831 4.200177 2.701356 13 C 2.751671 3.832490 4.017483 4.568732 3.838233 14 C 3.507620 4.958035 5.356982 5.677444 5.087312 15 H 4.424244 5.717875 6.118933 6.256114 5.956754 16 H 3.213702 4.795299 5.453290 5.467908 5.230022 17 H 3.977119 5.540602 5.788492 6.434609 5.324219 18 C 3.965985 4.722110 4.471425 5.445335 4.230121 19 H 4.021480 4.367673 3.853229 5.046872 3.699607 20 H 4.802963 5.502677 5.330593 6.033073 5.216396 21 H 4.392195 5.336875 4.988230 6.236010 4.521123 22 C 2.812963 3.356452 3.807764 3.632858 4.044701 23 H 3.873394 4.355897 4.783983 4.417810 5.074313 24 H 2.917037 2.863115 3.077466 3.025585 3.504953 25 H 2.414144 3.069173 3.904773 3.246541 4.194502 6 7 8 9 10 6 H 0.000000 7 H 1.784257 0.000000 8 H 3.611642 3.597069 0.000000 9 H 2.442136 3.015342 1.779606 0.000000 10 H 3.011206 2.417113 1.779366 1.780529 0.000000 11 O 4.341516 3.723992 3.919185 4.763489 4.208527 12 O 4.230681 3.170211 4.531730 5.084878 4.238338 13 C 5.107645 3.697762 4.794741 5.569789 4.312991 14 C 6.448960 5.166189 5.665951 6.728787 5.514026 15 H 7.206948 5.783829 6.209327 7.329024 5.939678 16 H 6.514907 5.434373 5.268116 6.528092 5.456242 17 H 6.867559 5.657593 6.487757 7.442461 6.342187 18 C 5.489338 3.886002 5.885811 6.339951 5.010047 19 H 4.779477 3.117000 5.663881 5.823336 4.549262 20 H 6.329683 4.631902 6.410198 6.955860 5.452850 21 H 5.983611 4.526627 6.684812 7.098623 5.914008 22 C 4.822109 3.379010 3.769475 4.680438 3.181065 23 H 5.757068 4.221945 4.477949 5.444782 3.794891 24 H 4.013953 2.465438 3.436747 3.973833 2.404223 25 H 4.871059 3.738478 3.093449 4.339920 3.028216 11 12 13 14 15 11 O 0.000000 12 O 1.421154 0.000000 13 C 2.335895 1.434885 0.000000 14 C 2.795670 2.424099 1.521327 0.000000 15 H 3.808127 3.364743 2.154143 1.090327 0.000000 16 H 2.505274 2.723236 2.157979 1.087785 1.771454 17 H 3.116444 2.644528 2.152368 1.089623 1.772636 18 C 3.605929 2.306498 1.520964 2.510114 2.772108 19 H 3.890268 2.542045 2.158487 3.458327 3.775440 20 H 4.452693 3.276315 2.150923 2.772133 2.588223 21 H 3.864913 2.544368 2.155753 2.735676 3.101307 22 C 2.851689 2.426096 1.522849 2.516844 2.778714 23 H 3.843313 3.367970 2.156900 2.768177 2.584100 24 H 3.225260 2.662179 2.156070 3.461595 3.770863 25 H 2.561668 2.719926 2.163539 2.766873 3.137930 16 17 18 19 20 16 H 0.000000 17 H 1.768895 0.000000 18 C 3.456754 2.733276 0.000000 19 H 4.290162 3.725128 1.090097 0.000000 20 H 3.772232 3.104179 1.089534 1.771419 0.000000 21 H 3.727074 2.506097 1.089183 1.770786 1.771799 22 C 2.752775 3.459544 2.507049 2.738097 2.763291 23 H 3.101665 3.769310 2.784138 3.127435 2.595175 24 H 3.752353 4.285914 2.716619 2.492846 3.070934 25 H 2.555475 3.754920 3.457548 3.725397 3.773040 21 22 23 24 25 21 H 0.000000 22 C 3.454639 0.000000 23 H 3.781023 1.090107 0.000000 24 H 3.714305 1.091058 1.771153 0.000000 25 H 4.291220 1.089445 1.767153 1.774037 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720523 -1.240732 -0.549360 2 8 0 -2.249264 -0.324487 -0.163544 3 6 0 -2.262239 0.843292 -0.956813 4 6 0 -2.927908 -0.157438 1.058073 5 1 0 -1.696084 0.631286 -1.859392 6 1 0 -3.289251 1.120321 -1.212486 7 1 0 -1.786193 1.674865 -0.427076 8 1 0 -2.853560 -1.091664 1.609084 9 1 0 -3.982148 0.078122 0.884594 10 1 0 -2.477815 0.647131 1.648462 11 8 0 0.183658 -1.458314 -0.840587 12 8 0 0.737558 -0.158421 -0.992745 13 6 0 1.538721 0.164295 0.153068 14 6 0 2.657222 -0.854321 0.313727 15 1 0 3.314709 -0.561344 1.132683 16 1 0 2.247773 -1.839245 0.527155 17 1 0 3.242566 -0.911405 -0.603547 18 6 0 2.090985 1.535297 -0.205668 19 1 0 1.277689 2.244137 -0.361899 20 1 0 2.724356 1.902022 0.601448 21 1 0 2.682994 1.476630 -1.118029 22 6 0 0.667097 0.238760 1.399582 23 1 0 1.265970 0.538763 2.259629 24 1 0 -0.128081 0.972026 1.256690 25 1 0 0.218720 -0.730436 1.615244 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4114775 0.8178943 0.8047923 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1891034044 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000000 0.000000 Ang= 0.00 deg. 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(RM062X) = -463.816322181 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000671 -0.000000988 0.000000086 2 8 0.000000342 -0.000000553 -0.000001237 3 6 0.000000377 -0.000000800 -0.000001987 4 6 -0.000000344 -0.000000146 -0.000001398 5 1 0.000000887 -0.000001224 -0.000001652 6 1 0.000000330 -0.000001011 -0.000002793 7 1 -0.000000271 -0.000000368 -0.000001956 8 1 -0.000000283 -0.000000025 -0.000000861 9 1 -0.000000399 -0.000000296 -0.000002237 10 1 -0.000000906 0.000000429 -0.000001489 11 8 0.000001339 -0.000000372 0.000000788 12 8 0.000000790 -0.000000651 0.000000392 13 6 0.000000031 0.000000246 0.000000857 14 6 0.000000461 0.000000245 0.000002103 15 1 -0.000000120 0.000000808 0.000002559 16 1 0.000000593 0.000000133 0.000002432 17 1 0.000000846 -0.000000143 0.000002399 18 6 -0.000000308 0.000000401 0.000000416 19 1 -0.000000358 0.000000244 -0.000000350 20 1 -0.000000805 0.000000900 0.000000850 21 1 0.000000185 -0.000000032 0.000000808 22 6 -0.000000669 0.000000760 0.000000676 23 1 -0.000001164 0.000001267 0.000001012 24 1 -0.000000812 0.000000633 -0.000000279 25 1 -0.000000414 0.000000544 0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002793 RMS 0.000001021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000064 Search for a local minimum. Step number 37 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -5.42D-10 DEPred=-1.74D-12 R= 3.12D+02 Trust test= 3.12D+02 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 1 1 1 1 1 1 1 1 -1 0 -1 0 0 Eigenvalues --- 0.00002 0.00147 0.00280 0.00426 0.00463 Eigenvalues --- 0.00511 0.00853 0.01374 0.02852 0.03828 Eigenvalues --- 0.04389 0.05280 0.05598 0.05644 0.05724 Eigenvalues --- 0.05750 0.05798 0.05938 0.06951 0.07186 Eigenvalues --- 0.07756 0.07891 0.08108 0.08279 0.09443 Eigenvalues --- 0.13298 0.14477 0.15018 0.15224 0.15934 Eigenvalues --- 0.15991 0.16051 0.16083 0.16168 0.16187 Eigenvalues --- 0.16265 0.16305 0.16463 0.16705 0.16995 Eigenvalues --- 0.17771 0.17950 0.18741 0.22783 0.28279 Eigenvalues --- 0.29574 0.31243 0.32064 0.33092 0.33691 Eigenvalues --- 0.33956 0.34057 0.34253 0.34369 0.34393 Eigenvalues --- 0.34441 0.34542 0.34581 0.34735 0.34849 Eigenvalues --- 0.35024 0.35589 0.38262 0.40943 0.43573 Eigenvalues --- 0.44061 0.48951 0.51856 0.61662 Eigenvalue 1 is 1.57D-05 Eigenvector: D3 D2 D1 D9 D8 1 -0.52835 0.33476 0.28320 -0.22366 -0.22064 D7 R1 D14 D6 D15 1 -0.21401 -0.17409 0.16422 -0.16372 0.16235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.11931058D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.22088 0.16439 0.23892 0.30764 0.06817 Iteration 1 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44605 0.00000 0.00000 0.00000 0.00000 3.44605 R2 1.84158 0.00000 0.00000 0.00000 0.00000 1.84158 R3 2.66790 0.00000 0.00000 0.00000 0.00000 2.66790 R4 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R5 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R6 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R7 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R8 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R9 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R10 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R11 2.68559 0.00000 0.00000 0.00000 0.00000 2.68559 R12 2.71154 0.00000 0.00000 0.00000 0.00000 2.71154 R13 2.87489 0.00000 0.00000 0.00000 0.00000 2.87489 R14 2.87421 0.00000 0.00000 0.00000 0.00000 2.87421 R15 2.87777 0.00000 0.00000 0.00000 0.00000 2.87777 R16 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R17 2.05561 0.00000 0.00000 0.00000 0.00000 2.05561 R18 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R20 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R21 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R22 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R23 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R24 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 A1 2.83450 0.00000 0.00000 0.00000 0.00000 2.83450 A2 1.88014 0.00000 0.00000 0.00000 0.00000 1.88014 A3 2.27511 0.00000 0.00000 0.00000 0.00000 2.27511 A4 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A5 1.87615 0.00000 0.00000 0.00000 0.00000 1.87615 A6 1.92772 0.00000 0.00000 0.00000 0.00000 1.92773 A7 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A8 1.92249 0.00000 0.00000 0.00000 0.00000 1.92249 A9 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A10 1.90595 0.00000 0.00000 0.00000 0.00000 1.90595 A11 1.88069 0.00000 0.00000 0.00000 0.00000 1.88069 A12 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 A13 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A14 1.90845 0.00000 0.00000 0.00000 0.00000 1.90845 A15 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A16 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A17 1.76134 0.00000 0.00000 0.00000 0.00000 1.76135 A18 1.91542 0.00000 0.00000 0.00000 0.00000 1.91542 A19 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A20 1.78966 0.00000 0.00000 0.00000 0.00000 1.78966 A21 1.92310 0.00000 0.00000 0.00000 0.00000 1.92310 A22 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A23 1.94670 0.00000 0.00000 0.00000 0.00000 1.94669 A24 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565 A25 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A26 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A27 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A28 1.89960 0.00000 0.00000 0.00000 0.00000 1.89960 A29 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A30 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A31 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A32 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A33 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A34 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A35 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A36 1.89936 0.00000 0.00000 0.00000 0.00000 1.89936 A37 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A38 1.92070 0.00000 0.00000 0.00000 0.00000 1.92070 A39 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A40 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A41 1.89099 0.00000 0.00000 0.00000 0.00000 1.89099 A42 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 D1 0.40278 0.00000 0.00001 0.00000 0.00000 0.40278 D2 -2.09880 0.00000 0.00001 0.00000 0.00000 -2.09880 D3 0.20299 0.00000 -0.00001 0.00001 0.00000 0.20299 D4 0.48840 0.00000 0.00000 0.00000 0.00000 0.48839 D5 2.58630 0.00000 0.00000 0.00000 0.00000 2.58630 D6 -1.58449 0.00000 0.00000 0.00000 0.00000 -1.58449 D7 3.11430 0.00000 0.00000 0.00000 0.00000 3.11430 D8 -1.07098 0.00000 0.00000 0.00000 0.00000 -1.07099 D9 1.04141 0.00000 0.00000 0.00000 0.00000 1.04141 D10 -0.64644 0.00000 0.00000 0.00000 0.00000 -0.64643 D11 -2.73202 0.00000 0.00000 0.00000 0.00000 -2.73202 D12 1.44045 0.00000 0.00000 0.00000 0.00000 1.44046 D13 -3.12387 0.00000 0.00000 0.00000 0.00000 -3.12387 D14 1.07373 0.00000 0.00000 0.00000 0.00000 1.07373 D15 -1.03698 0.00000 0.00000 0.00000 0.00000 -1.03698 D16 1.75053 0.00000 0.00000 0.00000 0.00000 1.75053 D17 1.03192 0.00000 0.00000 0.00000 0.00000 1.03192 D18 3.09880 0.00000 0.00000 0.00000 0.00000 3.09880 D19 -1.12291 0.00000 0.00000 0.00000 0.00000 -1.12291 D20 3.05799 0.00000 0.00000 0.00000 0.00000 3.05799 D21 -1.12688 0.00000 0.00000 0.00000 0.00000 -1.12688 D22 0.96643 0.00000 0.00000 0.00000 0.00000 0.96643 D23 1.08636 0.00000 0.00000 0.00000 0.00000 1.08636 D24 -3.09851 0.00000 0.00000 0.00000 0.00000 -3.09851 D25 -1.00520 0.00000 0.00000 0.00000 0.00000 -1.00520 D26 -1.08418 0.00000 0.00000 0.00000 0.00000 -1.08418 D27 1.01413 0.00000 0.00000 0.00000 0.00000 1.01413 D28 3.10744 0.00000 0.00000 0.00000 0.00000 3.10745 D29 1.04318 0.00000 0.00000 0.00000 0.00000 1.04318 D30 3.13617 0.00000 0.00000 0.00000 0.00000 3.13617 D31 -1.05364 0.00000 0.00000 0.00000 0.00000 -1.05364 D32 3.09702 0.00000 0.00000 0.00000 0.00000 3.09702 D33 -1.09318 0.00000 0.00000 0.00000 0.00000 -1.09318 D34 1.00020 0.00000 0.00000 0.00000 0.00000 1.00020 D35 -1.00939 0.00000 0.00000 0.00000 0.00000 -1.00939 D36 1.08359 0.00000 0.00000 0.00000 0.00000 1.08359 D37 -3.10621 0.00000 0.00000 0.00000 0.00000 -3.10621 D38 -3.08620 0.00000 0.00000 0.00000 0.00000 -3.08620 D39 -0.99695 0.00000 0.00000 0.00000 0.00000 -0.99695 D40 1.10532 0.00000 0.00000 0.00000 0.00000 1.10532 D41 1.05647 0.00000 0.00000 0.00000 0.00000 1.05647 D42 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D43 -1.03520 0.00000 0.00000 0.00000 0.00000 -1.03520 D44 -1.11689 0.00000 0.00000 0.00000 0.00000 -1.11689 D45 0.97236 0.00000 0.00000 0.00000 0.00000 0.97236 D46 3.07463 0.00000 0.00000 0.00000 0.00000 3.07463 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.566902D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8236 -DE/DX = 0.0 ! ! R2 R(1,11) 0.9745 -DE/DX = 0.0 ! ! R3 R(2,3) 1.4118 -DE/DX = 0.0 ! ! R4 R(2,4) 1.4074 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0863 -DE/DX = 0.0 ! ! R6 R(3,6) 1.094 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0949 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0872 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0941 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0947 -DE/DX = 0.0 ! ! R11 R(11,12) 1.4212 -DE/DX = 0.0 ! ! R12 R(12,13) 1.4349 -DE/DX = 0.0 ! ! R13 R(13,14) 1.5213 -DE/DX = 0.0 ! ! R14 R(13,18) 1.521 -DE/DX = 0.0 ! ! R15 R(13,22) 1.5228 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0903 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0878 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0896 -DE/DX = 0.0 ! ! R19 R(18,19) 1.0901 -DE/DX = 0.0 ! ! R20 R(18,20) 1.0895 -DE/DX = 0.0 ! ! R21 R(18,21) 1.0892 -DE/DX = 0.0 ! ! R22 R(22,23) 1.0901 -DE/DX = 0.0 ! ! R23 R(22,24) 1.0911 -DE/DX = 0.0 ! ! R24 R(22,25) 1.0894 -DE/DX = 0.0 ! ! A1 A(2,1,11) 162.4051 -DE/DX = 0.0 ! ! A2 A(1,2,3) 107.7238 -DE/DX = 0.0 ! ! A3 A(1,2,4) 130.3542 -DE/DX = 0.0 ! ! A4 A(3,2,4) 112.6501 -DE/DX = 0.0 ! ! A5 A(2,3,5) 107.4953 -DE/DX = 0.0 ! ! A6 A(2,3,6) 110.4505 -DE/DX = 0.0 ! ! A7 A(2,3,7) 110.6332 -DE/DX = 0.0 ! ! A8 A(5,3,6) 110.1507 -DE/DX = 0.0 ! ! A9 A(5,3,7) 108.8818 -DE/DX = 0.0 ! ! A10 A(6,3,7) 109.2027 -DE/DX = 0.0 ! ! A11 A(2,4,8) 107.7555 -DE/DX = 0.0 ! ! A12 A(2,4,9) 110.644 -DE/DX = 0.0 ! ! A13 A(2,4,10) 110.9211 -DE/DX = 0.0 ! ! A14 A(8,4,9) 109.3464 -DE/DX = 0.0 ! ! A15 A(8,4,10) 109.2749 -DE/DX = 0.0 ! ! A16 A(9,4,10) 108.8713 -DE/DX = 0.0 ! ! A17 A(1,11,12) 100.9176 -DE/DX = 0.0 ! ! A18 A(11,12,13) 109.7452 -DE/DX = 0.0 ! ! A19 A(12,13,14) 110.1357 -DE/DX = 0.0 ! ! A20 A(12,13,18) 102.5402 -DE/DX = 0.0 ! ! A21 A(12,13,22) 110.1853 -DE/DX = 0.0 ! ! A22 A(14,13,18) 111.1919 -DE/DX = 0.0 ! ! A23 A(14,13,22) 111.5374 -DE/DX = 0.0 ! ! A24 A(18,13,22) 110.9045 -DE/DX = 0.0 ! ! A25 A(13,14,15) 110.0447 -DE/DX = 0.0 ! ! A26 A(13,14,16) 110.5011 -DE/DX = 0.0 ! ! A27 A(13,14,17) 109.9459 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.8388 -DE/DX = 0.0 ! ! A29 A(15,14,17) 108.8106 -DE/DX = 0.0 ! ! A30 A(16,14,17) 108.6593 -DE/DX = 0.0 ! ! A31 A(13,18,19) 110.4288 -DE/DX = 0.0 ! ! A32 A(13,18,20) 109.8621 -DE/DX = 0.0 ! ! A33 A(13,18,21) 110.2659 -DE/DX = 0.0 ! ! A34 A(19,18,20) 108.7241 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.6927 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.8255 -DE/DX = 0.0 ! ! A37 A(13,22,23) 110.1702 -DE/DX = 0.0 ! ! A38 A(13,22,24) 110.0481 -DE/DX = 0.0 ! ! A39 A(13,22,25) 110.7382 -DE/DX = 0.0 ! ! A40 A(23,22,24) 108.5879 -DE/DX = 0.0 ! ! A41 A(23,22,25) 108.3458 -DE/DX = 0.0 ! ! A42 A(24,22,25) 108.8965 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 23.0774 -DE/DX = 0.0 ! ! D2 D(11,1,2,4) -120.2526 -DE/DX = 0.0 ! ! D3 D(2,1,11,12) 11.6303 -DE/DX = 0.0 ! ! D4 D(1,2,3,5) 27.9831 -DE/DX = 0.0 ! ! D5 D(1,2,3,6) 148.1841 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) -90.7845 -DE/DX = 0.0 ! ! D7 D(4,2,3,5) 178.4361 -DE/DX = 0.0 ! ! D8 D(4,2,3,6) -61.3629 -DE/DX = 0.0 ! ! D9 D(4,2,3,7) 59.6684 -DE/DX = 0.0 ! ! D10 D(1,2,4,8) -37.038 -DE/DX = 0.0 ! ! D11 D(1,2,4,9) -156.5335 -DE/DX = 0.0 ! ! D12 D(1,2,4,10) 82.5319 -DE/DX = 0.0 ! ! D13 D(3,2,4,8) -178.9843 -DE/DX = 0.0 ! ! D14 D(3,2,4,9) 61.5202 -DE/DX = 0.0 ! ! D15 D(3,2,4,10) -59.4144 -DE/DX = 0.0 ! ! D16 D(1,11,12,13) 100.2977 -DE/DX = 0.0 ! ! D17 D(11,12,13,14) 59.1245 -DE/DX = 0.0 ! ! D18 D(11,12,13,18) 177.5483 -DE/DX = 0.0 ! ! D19 D(11,12,13,22) -64.3379 -DE/DX = 0.0 ! ! D20 D(12,13,14,15) 175.21 -DE/DX = 0.0 ! ! D21 D(12,13,14,16) -64.5654 -DE/DX = 0.0 ! ! D22 D(12,13,14,17) 55.3725 -DE/DX = 0.0 ! ! D23 D(18,13,14,15) 62.2438 -DE/DX = 0.0 ! ! D24 D(18,13,14,16) -177.5316 -DE/DX = 0.0 ! ! D25 D(18,13,14,17) -57.5936 -DE/DX = 0.0 ! ! D26 D(22,13,14,15) -62.1191 -DE/DX = 0.0 ! ! D27 D(22,13,14,16) 58.1055 -DE/DX = 0.0 ! ! D28 D(22,13,14,17) 178.0435 -DE/DX = 0.0 ! ! D29 D(12,13,18,19) 59.77 -DE/DX = 0.0 ! ! D30 D(12,13,18,20) 179.689 -DE/DX = 0.0 ! ! D31 D(12,13,18,21) -60.369 -DE/DX = 0.0 ! ! D32 D(14,13,18,19) 177.4462 -DE/DX = 0.0 ! ! D33 D(14,13,18,20) -62.6348 -DE/DX = 0.0 ! ! D34 D(14,13,18,21) 57.3072 -DE/DX = 0.0 ! ! D35 D(22,13,18,19) -57.8339 -DE/DX = 0.0 ! ! D36 D(22,13,18,20) 62.0852 -DE/DX = 0.0 ! ! D37 D(22,13,18,21) -177.9728 -DE/DX = 0.0 ! ! D38 D(12,13,22,23) -176.8265 -DE/DX = 0.0 ! ! D39 D(12,13,22,24) -57.1212 -DE/DX = 0.0 ! ! D40 D(12,13,22,25) 63.33 -DE/DX = 0.0 ! ! D41 D(14,13,22,23) 60.531 -DE/DX = 0.0 ! ! D42 D(14,13,22,24) -179.7637 -DE/DX = 0.0 ! ! D43 D(14,13,22,25) -59.3125 -DE/DX = 0.0 ! ! D44 D(18,13,22,23) -63.9931 -DE/DX = 0.0 ! ! D45 D(18,13,22,24) 55.7122 -DE/DX = 0.0 ! ! D46 D(18,13,22,25) 176.1634 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735953 -0.977870 -0.922408 2 8 0 -2.247133 -0.246519 -0.210463 3 6 0 -2.267469 1.121624 -0.558202 4 6 0 -2.896329 -0.504938 1.011247 5 1 0 -1.723898 1.229212 -1.492590 6 1 0 -3.297453 1.470026 -0.679105 7 1 0 -1.771968 1.722672 0.211197 8 1 0 -2.818010 -1.571035 1.209291 9 1 0 -3.952046 -0.223495 0.954150 10 1 0 -2.425643 0.050086 1.829097 11 8 0 0.159366 -1.084017 -1.292320 12 8 0 0.721490 0.189523 -1.006326 13 6 0 1.551356 0.102044 0.160964 14 6 0 2.663889 -0.911330 -0.062152 15 1 0 3.342434 -0.915331 0.791296 16 1 0 2.250433 -1.909718 -0.186854 17 1 0 3.227722 -0.653092 -0.958079 18 6 0 2.107804 1.512798 0.277034 19 1 0 1.297663 2.233150 0.391388 20 1 0 2.762644 1.582188 1.145050 21 1 0 2.678397 1.767868 -0.614977 22 6 0 0.708960 -0.251742 1.379271 23 1 0 1.329905 -0.263084 2.275168 24 1 0 -0.082543 0.487019 1.514036 25 1 0 0.256782 -1.236070 1.262975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.823570 0.000000 3 C 2.624130 1.411790 0.000000 4 C 2.937671 1.407413 2.346133 0.000000 5 H 2.484422 2.023711 1.086336 3.263598 0.000000 6 H 3.551432 2.066234 1.094015 2.630337 1.787687 7 H 3.106657 2.069129 1.094877 2.620404 1.774459 8 H 3.038247 2.023844 3.267651 1.087161 4.042107 9 H 3.799184 2.064844 2.633316 1.094078 3.614075 10 H 3.388587 2.068730 2.621528 1.094749 3.593938 11 O 0.974524 2.768222 3.360551 3.870274 2.989618 12 O 1.869221 3.104232 3.162831 4.200177 2.701356 13 C 2.751671 3.832490 4.017483 4.568732 3.838233 14 C 3.507620 4.958035 5.356982 5.677444 5.087312 15 H 4.424244 5.717875 6.118933 6.256114 5.956754 16 H 3.213702 4.795299 5.453290 5.467908 5.230022 17 H 3.977119 5.540602 5.788492 6.434609 5.324219 18 C 3.965985 4.722110 4.471425 5.445335 4.230121 19 H 4.021480 4.367673 3.853229 5.046872 3.699607 20 H 4.802963 5.502677 5.330593 6.033073 5.216396 21 H 4.392195 5.336875 4.988230 6.236010 4.521123 22 C 2.812963 3.356452 3.807764 3.632858 4.044701 23 H 3.873394 4.355897 4.783983 4.417810 5.074313 24 H 2.917037 2.863115 3.077466 3.025585 3.504953 25 H 2.414144 3.069173 3.904773 3.246541 4.194502 6 7 8 9 10 6 H 0.000000 7 H 1.784257 0.000000 8 H 3.611642 3.597069 0.000000 9 H 2.442136 3.015342 1.779606 0.000000 10 H 3.011206 2.417113 1.779366 1.780529 0.000000 11 O 4.341516 3.723992 3.919185 4.763489 4.208527 12 O 4.230681 3.170211 4.531730 5.084878 4.238338 13 C 5.107645 3.697762 4.794741 5.569789 4.312991 14 C 6.448960 5.166189 5.665951 6.728787 5.514026 15 H 7.206948 5.783829 6.209327 7.329024 5.939678 16 H 6.514907 5.434373 5.268116 6.528092 5.456242 17 H 6.867559 5.657593 6.487757 7.442461 6.342187 18 C 5.489338 3.886002 5.885811 6.339951 5.010047 19 H 4.779477 3.117000 5.663881 5.823336 4.549262 20 H 6.329683 4.631902 6.410198 6.955860 5.452850 21 H 5.983611 4.526627 6.684812 7.098623 5.914008 22 C 4.822109 3.379010 3.769475 4.680438 3.181065 23 H 5.757068 4.221945 4.477949 5.444782 3.794891 24 H 4.013953 2.465438 3.436747 3.973833 2.404223 25 H 4.871059 3.738478 3.093449 4.339920 3.028216 11 12 13 14 15 11 O 0.000000 12 O 1.421154 0.000000 13 C 2.335895 1.434885 0.000000 14 C 2.795670 2.424099 1.521327 0.000000 15 H 3.808127 3.364743 2.154143 1.090327 0.000000 16 H 2.505274 2.723236 2.157979 1.087785 1.771454 17 H 3.116444 2.644528 2.152368 1.089623 1.772636 18 C 3.605929 2.306498 1.520964 2.510114 2.772108 19 H 3.890268 2.542045 2.158487 3.458327 3.775440 20 H 4.452693 3.276315 2.150923 2.772133 2.588223 21 H 3.864913 2.544368 2.155753 2.735676 3.101307 22 C 2.851689 2.426096 1.522849 2.516844 2.778714 23 H 3.843313 3.367970 2.156900 2.768177 2.584100 24 H 3.225260 2.662179 2.156070 3.461595 3.770863 25 H 2.561668 2.719926 2.163539 2.766873 3.137930 16 17 18 19 20 16 H 0.000000 17 H 1.768895 0.000000 18 C 3.456754 2.733276 0.000000 19 H 4.290162 3.725128 1.090097 0.000000 20 H 3.772232 3.104179 1.089534 1.771419 0.000000 21 H 3.727074 2.506097 1.089183 1.770786 1.771799 22 C 2.752775 3.459544 2.507049 2.738097 2.763291 23 H 3.101665 3.769310 2.784138 3.127435 2.595175 24 H 3.752353 4.285914 2.716619 2.492846 3.070934 25 H 2.555475 3.754920 3.457548 3.725397 3.773040 21 22 23 24 25 21 H 0.000000 22 C 3.454639 0.000000 23 H 3.781023 1.090107 0.000000 24 H 3.714305 1.091058 1.771153 0.000000 25 H 4.291220 1.089445 1.767153 1.774037 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720523 -1.240732 -0.549360 2 8 0 -2.249264 -0.324487 -0.163544 3 6 0 -2.262239 0.843292 -0.956813 4 6 0 -2.927908 -0.157438 1.058073 5 1 0 -1.696084 0.631286 -1.859392 6 1 0 -3.289251 1.120321 -1.212486 7 1 0 -1.786193 1.674865 -0.427076 8 1 0 -2.853560 -1.091664 1.609084 9 1 0 -3.982148 0.078122 0.884594 10 1 0 -2.477815 0.647131 1.648462 11 8 0 0.183658 -1.458314 -0.840587 12 8 0 0.737558 -0.158421 -0.992745 13 6 0 1.538721 0.164295 0.153068 14 6 0 2.657222 -0.854321 0.313727 15 1 0 3.314709 -0.561344 1.132683 16 1 0 2.247773 -1.839245 0.527155 17 1 0 3.242566 -0.911405 -0.603547 18 6 0 2.090985 1.535297 -0.205668 19 1 0 1.277689 2.244137 -0.361899 20 1 0 2.724356 1.902022 0.601448 21 1 0 2.682994 1.476630 -1.118029 22 6 0 0.667097 0.238760 1.399582 23 1 0 1.265970 0.538763 2.259629 24 1 0 -0.128081 0.972026 1.256690 25 1 0 0.218720 -0.730436 1.615244 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4114775 0.8178943 0.8047923 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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) 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) (A) (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 1-A. Alpha occ. eigenvalues -- -19.66483 -19.65085 -19.65064 -10.59221 -10.59086 Alpha occ. eigenvalues -- -10.58633 -10.52469 -10.52367 -10.51489 -1.23966 Alpha occ. eigenvalues -- -1.18145 -1.01370 -0.87665 -0.83371 -0.78502 Alpha occ. eigenvalues -- -0.78145 -0.74459 -0.64217 -0.59789 -0.57051 Alpha occ. eigenvalues -- -0.56425 -0.55751 -0.54790 -0.53471 -0.50800 Alpha occ. eigenvalues -- -0.48155 -0.47495 -0.45586 -0.45323 -0.44699 Alpha occ. eigenvalues -- -0.43963 -0.42824 -0.42064 -0.40150 -0.38874 Alpha occ. eigenvalues -- -0.35563 -0.35198 -0.32967 Alpha virt. eigenvalues -- -0.00957 0.00196 0.00429 0.01026 0.01953 Alpha virt. eigenvalues -- 0.02033 0.02407 0.02933 0.03113 0.04147 Alpha virt. eigenvalues -- 0.04343 0.04782 0.04877 0.05388 0.06143 Alpha virt. eigenvalues -- 0.06564 0.07804 0.07888 0.08354 0.08581 Alpha virt. eigenvalues -- 0.08795 0.09052 0.09338 0.09722 0.09856 Alpha virt. eigenvalues -- 0.10226 0.10450 0.10709 0.11014 0.11225 Alpha virt. eigenvalues -- 0.11871 0.12119 0.12432 0.13043 0.13217 Alpha virt. eigenvalues -- 0.13872 0.13994 0.14346 0.14830 0.15021 Alpha virt. eigenvalues -- 0.15691 0.16394 0.16883 0.16967 0.17458 Alpha virt. eigenvalues -- 0.17839 0.18307 0.19074 0.19667 0.20006 Alpha virt. eigenvalues -- 0.20897 0.21132 0.21520 0.21964 0.22313 Alpha virt. eigenvalues -- 0.22772 0.23612 0.24076 0.24441 0.25071 Alpha virt. eigenvalues -- 0.25188 0.25342 0.25553 0.26071 0.27254 Alpha virt. eigenvalues -- 0.27368 0.27581 0.27944 0.28050 0.28443 Alpha virt. eigenvalues -- 0.28891 0.29335 0.29489 0.29651 0.30199 Alpha virt. eigenvalues -- 0.30393 0.31011 0.31359 0.31444 0.31870 Alpha virt. eigenvalues -- 0.32623 0.32725 0.33115 0.33478 0.33822 Alpha virt. eigenvalues -- 0.34173 0.34362 0.34683 0.35054 0.35340 Alpha virt. eigenvalues -- 0.36136 0.36364 0.36512 0.36549 0.37204 Alpha virt. eigenvalues -- 0.37896 0.38355 0.38556 0.38872 0.39160 Alpha virt. eigenvalues -- 0.39353 0.40032 0.40328 0.40562 0.41207 Alpha virt. eigenvalues -- 0.41371 0.41693 0.41808 0.42730 0.43086 Alpha virt. eigenvalues -- 0.43584 0.43857 0.44415 0.44711 0.45147 Alpha virt. eigenvalues -- 0.45888 0.46096 0.46307 0.46690 0.47059 Alpha virt. eigenvalues -- 0.47482 0.47864 0.48314 0.48516 0.48919 Alpha virt. eigenvalues -- 0.49363 0.50260 0.50560 0.51134 0.51458 Alpha virt. eigenvalues -- 0.51799 0.52290 0.52693 0.53238 0.54122 Alpha virt. eigenvalues -- 0.54552 0.55135 0.55302 0.56110 0.56816 Alpha virt. eigenvalues -- 0.57091 0.57449 0.57865 0.58456 0.59301 Alpha virt. eigenvalues -- 0.59686 0.60588 0.60808 0.61938 0.62984 Alpha virt. eigenvalues -- 0.63477 0.64261 0.64828 0.65400 0.66619 Alpha virt. eigenvalues -- 0.67147 0.68007 0.68315 0.68734 0.69183 Alpha virt. eigenvalues -- 0.69923 0.70796 0.71099 0.71239 0.71451 Alpha virt. eigenvalues -- 0.72490 0.72764 0.73070 0.73644 0.74021 Alpha virt. eigenvalues -- 0.74231 0.75422 0.75926 0.76831 0.76961 Alpha virt. eigenvalues -- 0.77833 0.78126 0.78686 0.79119 0.79324 Alpha virt. eigenvalues -- 0.79458 0.80545 0.80697 0.81471 0.81936 Alpha virt. eigenvalues -- 0.82673 0.83005 0.83926 0.84544 0.85370 Alpha virt. eigenvalues -- 0.85561 0.85735 0.86621 0.87467 0.87498 Alpha virt. eigenvalues -- 0.87803 0.88226 0.88464 0.89199 0.89287 Alpha virt. eigenvalues -- 0.89999 0.90407 0.90642 0.91857 0.92323 Alpha virt. eigenvalues -- 0.92723 0.92971 0.93957 0.94414 0.94737 Alpha virt. eigenvalues -- 0.95435 0.96065 0.96919 0.97250 0.97306 Alpha virt. eigenvalues -- 0.97823 0.99268 0.99948 1.00411 1.01035 Alpha virt. eigenvalues -- 1.01777 1.02003 1.02492 1.03125 1.03465 Alpha virt. eigenvalues -- 1.04553 1.04814 1.05356 1.05868 1.06361 Alpha virt. eigenvalues -- 1.07250 1.07851 1.08329 1.09312 1.09954 Alpha virt. eigenvalues -- 1.10073 1.10595 1.10689 1.11280 1.11950 Alpha virt. eigenvalues -- 1.12090 1.12844 1.13427 1.14322 1.14839 Alpha virt. eigenvalues -- 1.15638 1.16203 1.16536 1.17249 1.17484 Alpha virt. eigenvalues -- 1.18136 1.18412 1.19318 1.20175 1.20841 Alpha virt. eigenvalues -- 1.21106 1.22024 1.23050 1.23248 1.23882 Alpha virt. eigenvalues -- 1.24643 1.25357 1.26452 1.27266 1.27868 Alpha virt. eigenvalues -- 1.29026 1.29879 1.30457 1.30628 1.30923 Alpha virt. eigenvalues -- 1.31412 1.31791 1.34040 1.34425 1.34716 Alpha virt. eigenvalues -- 1.35113 1.35968 1.36457 1.36621 1.38001 Alpha virt. eigenvalues -- 1.38373 1.38769 1.39580 1.40037 1.40553 Alpha virt. eigenvalues -- 1.41057 1.41936 1.42663 1.42901 1.43670 Alpha virt. eigenvalues -- 1.44108 1.44540 1.45856 1.46934 1.47506 Alpha virt. eigenvalues -- 1.47965 1.48912 1.49668 1.50058 1.50519 Alpha virt. eigenvalues -- 1.50983 1.51365 1.51772 1.52766 1.53480 Alpha virt. eigenvalues -- 1.53919 1.54812 1.55135 1.55489 1.55857 Alpha virt. eigenvalues -- 1.56363 1.57389 1.57940 1.58159 1.58646 Alpha virt. eigenvalues -- 1.59232 1.59625 1.59798 1.60037 1.60933 Alpha virt. eigenvalues -- 1.61611 1.62274 1.62541 1.63336 1.63687 Alpha virt. eigenvalues -- 1.64387 1.65583 1.65929 1.66541 1.67606 Alpha virt. eigenvalues -- 1.67896 1.68716 1.69178 1.70093 1.70785 Alpha virt. eigenvalues -- 1.71699 1.71865 1.73402 1.73998 1.74402 Alpha virt. eigenvalues -- 1.75550 1.76163 1.76701 1.77249 1.78260 Alpha virt. eigenvalues -- 1.78796 1.79810 1.80212 1.80610 1.81722 Alpha virt. eigenvalues -- 1.82402 1.82901 1.83311 1.84669 1.85674 Alpha virt. eigenvalues -- 1.86568 1.87594 1.87789 1.89676 1.90729 Alpha virt. eigenvalues -- 1.91369 1.92597 1.93111 1.93775 1.94489 Alpha virt. eigenvalues -- 1.95122 1.95965 1.97265 1.97472 1.97966 Alpha virt. eigenvalues -- 1.98872 2.00021 2.00585 2.01138 2.02148 Alpha virt. eigenvalues -- 2.02459 2.03737 2.04217 2.04884 2.05624 Alpha virt. eigenvalues -- 2.06707 2.07862 2.08813 2.09863 2.10624 Alpha virt. eigenvalues -- 2.11552 2.11848 2.12440 2.13395 2.14048 Alpha virt. eigenvalues -- 2.15115 2.15372 2.16992 2.17375 2.18127 Alpha virt. eigenvalues -- 2.18923 2.20411 2.21164 2.21951 2.23497 Alpha virt. eigenvalues -- 2.23529 2.26822 2.27203 2.29602 2.31488 Alpha virt. eigenvalues -- 2.32208 2.32521 2.33837 2.35884 2.36637 Alpha virt. eigenvalues -- 2.37458 2.37911 2.40231 2.41436 2.43747 Alpha virt. eigenvalues -- 2.45820 2.47315 2.47732 2.49257 2.51367 Alpha virt. eigenvalues -- 2.52651 2.53835 2.55874 2.57473 2.58810 Alpha virt. eigenvalues -- 2.61347 2.62822 2.63812 2.64290 2.65635 Alpha virt. eigenvalues -- 2.67167 2.68454 2.71400 2.75241 2.76003 Alpha virt. eigenvalues -- 2.76534 2.79191 2.81460 2.82409 2.85143 Alpha virt. eigenvalues -- 2.86636 2.89070 2.90364 2.91060 2.93783 Alpha virt. eigenvalues -- 2.94560 2.96867 2.98096 3.00575 3.02791 Alpha virt. eigenvalues -- 3.04360 3.05893 3.09514 3.10825 3.12040 Alpha virt. eigenvalues -- 3.13538 3.14680 3.18255 3.19554 3.20151 Alpha virt. eigenvalues -- 3.22208 3.23299 3.24056 3.24671 3.25896 Alpha virt. eigenvalues -- 3.26590 3.27212 3.28531 3.30454 3.32891 Alpha virt. eigenvalues -- 3.33571 3.34472 3.34646 3.36797 3.37188 Alpha virt. eigenvalues -- 3.38396 3.39519 3.39791 3.42680 3.43396 Alpha virt. eigenvalues -- 3.43931 3.45135 3.45987 3.46880 3.48131 Alpha virt. eigenvalues -- 3.49416 3.49459 3.50227 3.51233 3.51771 Alpha virt. eigenvalues -- 3.52135 3.52977 3.53588 3.54296 3.54834 Alpha virt. eigenvalues -- 3.56310 3.56768 3.57272 3.58050 3.58847 Alpha virt. eigenvalues -- 3.59379 3.60475 3.61353 3.62659 3.62934 Alpha virt. eigenvalues -- 3.63759 3.64367 3.65478 3.66602 3.67286 Alpha virt. eigenvalues -- 3.68519 3.68880 3.69293 3.70308 3.71051 Alpha virt. eigenvalues -- 3.72742 3.73931 3.75162 3.76933 3.77865 Alpha virt. eigenvalues -- 3.78470 3.79898 3.80222 3.81782 3.82284 Alpha virt. eigenvalues -- 3.83150 3.84139 3.84711 3.85720 3.87290 Alpha virt. eigenvalues -- 3.87407 3.88718 3.89569 3.90038 3.91193 Alpha virt. eigenvalues -- 3.92292 3.92919 3.93075 3.94699 3.95674 Alpha virt. eigenvalues -- 3.96200 3.96351 3.96644 3.98365 3.99710 Alpha virt. eigenvalues -- 4.00880 4.02315 4.02947 4.03816 4.04955 Alpha virt. eigenvalues -- 4.07225 4.07634 4.08430 4.09679 4.11423 Alpha virt. eigenvalues -- 4.11781 4.13078 4.14311 4.15156 4.16928 Alpha virt. eigenvalues -- 4.17890 4.19606 4.20467 4.22605 4.24581 Alpha virt. eigenvalues -- 4.25911 4.26610 4.28063 4.28209 4.28868 Alpha virt. eigenvalues -- 4.31311 4.31900 4.32931 4.33756 4.34676 Alpha virt. eigenvalues -- 4.35833 4.36601 4.38229 4.39571 4.42783 Alpha virt. eigenvalues -- 4.44171 4.44980 4.45929 4.47248 4.48330 Alpha virt. eigenvalues -- 4.49271 4.50884 4.51773 4.52184 4.54275 Alpha virt. eigenvalues -- 4.54318 4.54646 4.55219 4.56496 4.57011 Alpha virt. eigenvalues -- 4.58026 4.59220 4.60403 4.63127 4.64120 Alpha virt. eigenvalues -- 4.65406 4.65900 4.67063 4.68167 4.69706 Alpha virt. eigenvalues -- 4.70551 4.72143 4.72774 4.73686 4.74721 Alpha virt. eigenvalues -- 4.77020 4.77680 4.79296 4.79743 4.81980 Alpha virt. eigenvalues -- 4.83038 4.86904 4.87949 4.88927 4.88986 Alpha virt. eigenvalues -- 4.89880 4.91955 4.93547 4.93825 4.94936 Alpha virt. eigenvalues -- 4.96934 4.97726 4.98496 5.00014 5.00126 Alpha virt. eigenvalues -- 5.00647 5.02452 5.03761 5.04833 5.05863 Alpha virt. eigenvalues -- 5.06834 5.09180 5.11447 5.13881 5.14567 Alpha virt. eigenvalues -- 5.15632 5.16489 5.18456 5.19238 5.20242 Alpha virt. eigenvalues -- 5.21525 5.22500 5.24990 5.27361 5.28846 Alpha virt. eigenvalues -- 5.29555 5.31749 5.32396 5.33998 5.34397 Alpha virt. eigenvalues -- 5.36249 5.38531 5.38967 5.40721 5.42836 Alpha virt. eigenvalues -- 5.43332 5.44583 5.46611 5.49755 5.51461 Alpha virt. eigenvalues -- 5.52016 5.59703 5.66199 5.67385 5.67527 Alpha virt. eigenvalues -- 5.68160 5.68569 5.70235 5.70421 5.71502 Alpha virt. eigenvalues -- 5.74022 5.76505 5.77773 5.83623 5.85318 Alpha virt. eigenvalues -- 5.87431 5.89446 5.90868 5.93129 5.94101 Alpha virt. eigenvalues -- 6.01044 6.11701 6.16396 6.18157 6.26930 Alpha virt. eigenvalues -- 6.28526 6.35614 6.37798 6.37990 6.38316 Alpha virt. eigenvalues -- 6.40587 6.42568 6.43452 6.46882 6.49669 Alpha virt. eigenvalues -- 6.55037 6.57162 6.58256 6.64737 6.67022 Alpha virt. eigenvalues -- 6.71886 6.72734 6.77913 6.78542 6.80371 Alpha virt. eigenvalues -- 6.86652 6.91041 6.93821 6.96317 6.99892 Alpha virt. eigenvalues -- 7.01260 7.02969 7.07213 7.12744 7.14297 Alpha virt. eigenvalues -- 7.18326 7.20776 7.24978 7.28560 7.32889 Alpha virt. eigenvalues -- 7.39927 7.42321 7.46861 7.61457 7.71991 Alpha virt. eigenvalues -- 7.74407 7.80139 7.85869 8.21845 8.40020 Alpha virt. eigenvalues -- 15.35345 16.02847 16.38481 17.46174 17.58474 Alpha virt. eigenvalues -- 17.87929 17.95391 18.06394 19.48997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.484361 -0.050033 0.000406 -0.009658 -0.002623 0.000774 2 O -0.050033 8.344488 0.037904 0.013472 -0.005765 -0.053691 3 C 0.000406 0.037904 5.759106 0.025665 0.318808 0.449944 4 C -0.009658 0.013472 0.025665 5.725488 0.003400 0.004572 5 H -0.002623 -0.005765 0.318808 0.003400 0.288166 -0.018092 6 H 0.000774 -0.053691 0.449944 0.004572 -0.018092 0.425075 7 H -0.005102 0.012082 0.333699 -0.025765 0.003761 -0.015290 8 H 0.004071 -0.015009 0.003203 0.367786 0.003721 -0.000186 9 H -0.001821 -0.054594 0.004188 0.458394 0.000433 -0.006806 10 H -0.000407 -0.002972 -0.029797 0.344778 -0.003085 -0.000586 11 O 0.078906 -0.089530 0.009759 0.005112 0.015504 -0.001554 12 O 0.050239 0.003752 -0.020355 0.002816 0.007303 -0.004320 13 C -0.043477 -0.049727 -0.004137 -0.001342 -0.001247 -0.001168 14 C -0.009005 0.002237 0.001381 -0.000655 -0.000441 -0.000137 15 H -0.000343 0.000051 0.000494 -0.000039 0.000183 -0.000027 16 H -0.000159 0.000007 0.000326 0.000211 0.000022 0.000069 17 H -0.000934 0.000673 0.000110 -0.000186 -0.000103 -0.000004 18 C 0.009012 0.012647 -0.004319 -0.000273 -0.002280 0.000127 19 H 0.000722 0.002203 0.003964 -0.000567 0.000035 0.000522 20 H 0.000472 0.000781 -0.001138 0.000264 -0.000568 -0.000012 21 H 0.000613 -0.000288 -0.001090 0.000307 0.000360 -0.000046 22 C 0.022766 0.000342 -0.021761 -0.005073 -0.000932 -0.000555 23 H 0.007884 0.005843 -0.000641 -0.002086 0.000083 -0.000144 24 H -0.004924 -0.004988 0.014367 -0.011402 0.009278 -0.000310 25 H -0.019786 0.009947 -0.006644 0.009244 -0.002876 -0.000567 7 8 9 10 11 12 1 H -0.005102 0.004071 -0.001821 -0.000407 0.078906 0.050239 2 O 0.012082 -0.015009 -0.054594 -0.002972 -0.089530 0.003752 3 C 0.333699 0.003203 0.004188 -0.029797 0.009759 -0.020355 4 C -0.025765 0.367786 0.458394 0.344778 0.005112 0.002816 5 H 0.003761 0.003721 0.000433 -0.003085 0.015504 0.007303 6 H -0.015290 -0.000186 -0.006806 -0.000586 -0.001554 -0.004320 7 H 0.381399 -0.002512 -0.000131 -0.011531 0.000078 0.001941 8 H -0.002512 0.283182 0.003247 0.006747 0.001865 -0.000654 9 H -0.000131 0.003247 0.377086 -0.005001 0.000548 -0.000334 10 H -0.011531 0.006747 -0.005001 0.351695 0.000129 0.000980 11 O 0.000078 0.001865 0.000548 0.000129 8.836361 -0.177032 12 O 0.001941 -0.000654 -0.000334 0.000980 -0.177032 8.897103 13 C 0.003404 0.002952 0.001251 -0.000436 -0.004966 -0.402157 14 C 0.001237 -0.000657 -0.000094 0.000998 -0.037634 -0.010564 15 H 0.000032 0.000102 0.000010 -0.000049 -0.004205 0.003576 16 H -0.000169 0.000032 0.000061 0.000184 -0.013134 0.010880 17 H -0.000038 -0.000064 -0.000044 0.000076 0.007040 0.011401 18 C -0.002106 -0.000318 -0.000266 0.000742 0.010822 0.056037 19 H 0.001238 0.000041 -0.000115 0.000050 0.001833 0.012953 20 H -0.000335 0.000004 -0.000005 0.000089 0.001282 -0.005112 21 H -0.000817 -0.000027 0.000055 0.000013 -0.002444 0.028172 22 C -0.010899 -0.001682 0.000361 -0.008465 -0.002554 0.057714 23 H 0.000579 -0.000721 -0.000183 -0.000977 0.012732 0.013352 24 H -0.009254 0.004885 -0.001962 -0.010214 -0.020671 0.007261 25 H -0.003229 -0.005079 0.000943 0.006681 0.009391 -0.013985 13 14 15 16 17 18 1 H -0.043477 -0.009005 -0.000343 -0.000159 -0.000934 0.009012 2 O -0.049727 0.002237 0.000051 0.000007 0.000673 0.012647 3 C -0.004137 0.001381 0.000494 0.000326 0.000110 -0.004319 4 C -0.001342 -0.000655 -0.000039 0.000211 -0.000186 -0.000273 5 H -0.001247 -0.000441 0.000183 0.000022 -0.000103 -0.002280 6 H -0.001168 -0.000137 -0.000027 0.000069 -0.000004 0.000127 7 H 0.003404 0.001237 0.000032 -0.000169 -0.000038 -0.002106 8 H 0.002952 -0.000657 0.000102 0.000032 -0.000064 -0.000318 9 H 0.001251 -0.000094 0.000010 0.000061 -0.000044 -0.000266 10 H -0.000436 0.000998 -0.000049 0.000184 0.000076 0.000742 11 O -0.004966 -0.037634 -0.004205 -0.013134 0.007040 0.010822 12 O -0.402157 -0.010564 0.003576 0.010880 0.011401 0.056037 13 C 6.144666 -0.303473 -0.042907 -0.085028 -0.103321 -0.569932 14 C -0.303473 6.556844 0.480595 0.439874 0.499938 -0.149594 15 H -0.042907 0.480595 0.414679 0.008640 0.007462 -0.032946 16 H -0.085028 0.439874 0.008640 0.358340 0.005431 0.015313 17 H -0.103321 0.499938 0.007462 0.005431 0.399041 -0.031932 18 C -0.569932 -0.149594 -0.032946 0.015313 -0.031932 6.528229 19 H -0.135949 0.040109 0.001205 0.004298 0.003797 0.406611 20 H -0.053068 -0.041664 -0.007045 0.000429 -0.005965 0.509367 21 H -0.135127 -0.068466 -0.003796 -0.003317 -0.016339 0.507251 22 C -0.177414 0.000348 -0.009856 -0.026835 0.003626 0.065301 23 H -0.242867 -0.024996 -0.006663 0.003057 0.000888 0.036869 24 H 0.163843 0.050231 0.009175 -0.004723 0.004040 -0.161944 25 H -0.027595 -0.113750 -0.009798 -0.011417 -0.008853 0.082057 19 20 21 22 23 24 1 H 0.000722 0.000472 0.000613 0.022766 0.007884 -0.004924 2 O 0.002203 0.000781 -0.000288 0.000342 0.005843 -0.004988 3 C 0.003964 -0.001138 -0.001090 -0.021761 -0.000641 0.014367 4 C -0.000567 0.000264 0.000307 -0.005073 -0.002086 -0.011402 5 H 0.000035 -0.000568 0.000360 -0.000932 0.000083 0.009278 6 H 0.000522 -0.000012 -0.000046 -0.000555 -0.000144 -0.000310 7 H 0.001238 -0.000335 -0.000817 -0.010899 0.000579 -0.009254 8 H 0.000041 0.000004 -0.000027 -0.001682 -0.000721 0.004885 9 H -0.000115 -0.000005 0.000055 0.000361 -0.000183 -0.001962 10 H 0.000050 0.000089 0.000013 -0.008465 -0.000977 -0.010214 11 O 0.001833 0.001282 -0.002444 -0.002554 0.012732 -0.020671 12 O 0.012953 -0.005112 0.028172 0.057714 0.013352 0.007261 13 C -0.135949 -0.053068 -0.135127 -0.177414 -0.242867 0.163843 14 C 0.040109 -0.041664 -0.068466 0.000348 -0.024996 0.050231 15 H 0.001205 -0.007045 -0.003796 -0.009856 -0.006663 0.009175 16 H 0.004298 0.000429 -0.003317 -0.026835 0.003057 -0.004723 17 H 0.003797 -0.005965 -0.016339 0.003626 0.000888 0.004040 18 C 0.406611 0.509367 0.507251 0.065301 0.036869 -0.161944 19 H 0.416029 -0.006406 -0.021432 -0.024797 0.016097 -0.034879 20 H -0.006406 0.407610 0.013764 -0.011174 -0.009306 -0.007102 21 H -0.021432 0.013764 0.422047 0.032762 0.000985 -0.006569 22 C -0.024797 -0.011174 0.032762 5.920369 0.477743 0.278767 23 H 0.016097 -0.009306 0.000985 0.477743 0.786214 -0.193411 24 H -0.034879 -0.007102 -0.006569 0.278767 -0.193411 0.838609 25 H -0.002889 0.009898 0.008300 0.345850 -0.078871 -0.095058 25 1 H -0.019786 2 O 0.009947 3 C -0.006644 4 C 0.009244 5 H -0.002876 6 H -0.000567 7 H -0.003229 8 H -0.005079 9 H 0.000943 10 H 0.006681 11 O 0.009391 12 O -0.013985 13 C -0.027595 14 C -0.113750 15 H -0.009798 16 H -0.011417 17 H -0.008853 18 C 0.082057 19 H -0.002889 20 H 0.009898 21 H 0.008300 22 C 0.345850 23 H -0.078871 24 H -0.095058 25 H 0.659456 Mulliken charges: 1 1 H 0.488047 2 O -0.119832 3 C -0.873444 4 C -0.904464 5 H 0.386953 6 H 0.222412 7 H 0.347730 8 H 0.345071 9 H 0.224778 10 H 0.360359 11 O -0.637636 12 O -0.530965 13 C 2.069222 14 C -1.312662 15 H 0.191471 16 H 0.297607 17 H 0.224260 18 C -1.284473 19 H 0.315327 20 H 0.204939 21 H 0.245128 22 C -0.903952 23 H 0.198540 24 H 0.186955 25 H 0.258630 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 O -0.119832 3 C 0.083650 4 C 0.025744 11 O -0.149589 12 O -0.530965 13 C 2.069222 14 C -0.599324 18 C -0.519080 22 C -0.259828 Electronic spatial extent (au): = 1677.2541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6595 Y= 2.0266 Z= 2.1883 Tot= 3.4132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1754 YY= -60.2117 ZZ= -59.3264 XY= -0.0871 XZ= 0.2213 YZ= -2.8322 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7291 YY= -3.3072 ZZ= -2.4219 XY= -0.0871 XZ= 0.2213 YZ= -2.8322 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.9072 YYY= -4.9848 ZZZ= -5.6906 XYY= -6.0034 XXY= 2.5206 XXZ= 1.8281 XZZ= -7.0765 YZZ= 0.0443 YYZ= 0.9286 XYZ= 3.3675 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1452.2222 YYYY= -378.0002 ZZZZ= -359.6152 XXXY= -4.0039 XXXZ= -16.6768 YYYX= 5.6766 YYYZ= -3.2833 ZZZX= 1.8856 ZZZY= 0.5624 XXYY= -316.5405 XXZZ= -295.2067 YYZZ= -124.0494 XXYZ= -4.5291 YYXZ= -0.7982 ZZXY= 4.3277 N-N= 5.281891034044D+02 E-N=-2.140456227840D+03 KE= 4.613416016764D+02 1\1\GINC-NODE346\FOpt\RM062X\Aug-CC-pVTZ\C6H16O3\ROOT\01-Nov-2015\0\\# opt=verytight int=ultrafine freq m062x/aug-cc-pvtz\\Titlecard require d\\0,1\H,-0.7359530273,-0.9778697006,-0.9224083353\O,-2.2471334397,-0. 2465188092,-0.2104633547\C,-2.2674685907,1.1216241446,-0.5582023598\C, -2.896329183,-0.5049376933,1.0112469988\H,-1.7238975047,1.2292120088,- 1.4925904247\H,-3.29745254,1.4700262573,-0.6791052122\H,-1.7719676696, 1.7226724278,0.2111970348\H,-2.8180101988,-1.5710348447,1.2092906689\H ,-3.9520455808,-0.223495151,0.9541497585\H,-2.4256430339,0.050085698,1 .8290967999\O,0.1593660447,-1.0840165097,-1.2923195382\O,0.7214898177, 0.1895230733,-1.0063257936\C,1.5513561723,0.1020439653,0.1609635295\C, 2.6638891819,-0.9113297182,-0.0621523318\H,3.3424341355,-0.9153306959, 0.7912961549\H,2.2504331325,-1.9097178622,-0.1868540154\H,3.227721938, -0.6530924199,-0.9580785064\C,2.1078037747,1.5127975496,0.2770335352\H ,1.2976631102,2.2331498927,0.3913881007\H,2.7626435806,1.5821877115,1. 1450503316\H,2.6783969448,1.7678676402,-0.6149769903\C,0.7089596602,-0 .2517424377,1.3792709266\H,1.3299048333,-0.2630838815,2.2751676837\H,- 0.0825433225,0.4870186149,1.514036306\H,0.2567817647,-1.23607026,1.262 9750335\\Version=EM64L-G09RevD.01\State=1-A\HF=-463.8163222\RMSD=5.010 e-09\RMSF=1.021e-06\Dipole=-0.625916,0.4569909,1.0966616\Quadrupole=4. 2611875,-1.0337392,-3.2274483,-0.1659976,-0.0519231,-1.8245639\PG=C01 [X(C6H16O3)]\\@ TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 4 days 3 hours 30 minutes 49.2 seconds. File lengths (MBytes): RWF= 358 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 1 10:44:30 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/Aug-CC-pVTZ Fre q ---------------------------------------------------------------------- 1/7=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=-55,75=-5,116=1,140=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; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/1959185/Gau-20927.chk" ------------------ Titlecard required ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-0.7359530273,-0.9778697006,-0.9224083353 O,0,-2.2471334397,-0.2465188092,-0.2104633547 C,0,-2.2674685907,1.1216241446,-0.5582023598 C,0,-2.896329183,-0.5049376933,1.0112469988 H,0,-1.7238975047,1.2292120088,-1.4925904247 H,0,-3.29745254,1.4700262573,-0.6791052122 H,0,-1.7719676696,1.7226724278,0.2111970348 H,0,-2.8180101988,-1.5710348447,1.2092906689 H,0,-3.9520455808,-0.223495151,0.9541497585 H,0,-2.4256430339,0.050085698,1.8290967999 O,0,0.1593660447,-1.0840165097,-1.2923195382 O,0,0.7214898177,0.1895230733,-1.0063257936 C,0,1.5513561723,0.1020439653,0.1609635295 C,0,2.6638891819,-0.9113297182,-0.0621523318 H,0,3.3424341355,-0.9153306959,0.7912961549 H,0,2.2504331325,-1.9097178622,-0.1868540154 H,0,3.227721938,-0.6530924199,-0.9580785064 C,0,2.1078037747,1.5127975496,0.2770335352 H,0,1.2976631102,2.2331498927,0.3913881007 H,0,2.7626435806,1.5821877115,1.1450503316 H,0,2.6783969448,1.7678676402,-0.6149769903 C,0,0.7089596602,-0.2517424377,1.3792709266 H,0,1.3299048333,-0.2630838815,2.2751676837 H,0,-0.0825433225,0.4870186149,1.514036306 H,0,0.2567817647,-1.23607026,1.2629750335 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8236 calculate D2E/DX2 analytically ! ! R2 R(1,11) 0.9745 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.4118 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.4074 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0863 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.094 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0949 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0872 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0947 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.4212 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.4349 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.5213 calculate D2E/DX2 analytically ! ! R14 R(13,18) 1.521 calculate D2E/DX2 analytically ! ! R15 R(13,22) 1.5228 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0903 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0878 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.0901 calculate D2E/DX2 analytically ! ! R20 R(18,20) 1.0895 calculate D2E/DX2 analytically ! ! R21 R(18,21) 1.0892 calculate D2E/DX2 analytically ! ! R22 R(22,23) 1.0901 calculate D2E/DX2 analytically ! ! R23 R(22,24) 1.0911 calculate D2E/DX2 analytically ! ! R24 R(22,25) 1.0894 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 162.4051 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 107.7238 calculate D2E/DX2 analytically ! ! A3 A(1,2,4) 130.3542 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 112.6501 calculate D2E/DX2 analytically ! ! A5 A(2,3,5) 107.4953 calculate D2E/DX2 analytically ! ! A6 A(2,3,6) 110.4505 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 110.6332 calculate D2E/DX2 analytically ! ! A8 A(5,3,6) 110.1507 calculate D2E/DX2 analytically ! ! A9 A(5,3,7) 108.8818 calculate D2E/DX2 analytically ! ! A10 A(6,3,7) 109.2027 calculate D2E/DX2 analytically ! ! A11 A(2,4,8) 107.7555 calculate D2E/DX2 analytically ! ! A12 A(2,4,9) 110.644 calculate D2E/DX2 analytically ! ! A13 A(2,4,10) 110.9211 calculate D2E/DX2 analytically ! ! A14 A(8,4,9) 109.3464 calculate D2E/DX2 analytically ! ! A15 A(8,4,10) 109.2749 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 108.8713 calculate D2E/DX2 analytically ! ! A17 A(1,11,12) 100.9176 calculate D2E/DX2 analytically ! ! A18 A(11,12,13) 109.7452 calculate D2E/DX2 analytically ! ! A19 A(12,13,14) 110.1357 calculate D2E/DX2 analytically ! ! A20 A(12,13,18) 102.5402 calculate D2E/DX2 analytically ! ! A21 A(12,13,22) 110.1853 calculate D2E/DX2 analytically ! ! A22 A(14,13,18) 111.1919 calculate D2E/DX2 analytically ! ! A23 A(14,13,22) 111.5374 calculate D2E/DX2 analytically ! ! A24 A(18,13,22) 110.9045 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 110.0447 calculate D2E/DX2 analytically ! ! A26 A(13,14,16) 110.5011 calculate D2E/DX2 analytically ! ! A27 A(13,14,17) 109.9459 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 108.8388 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 108.8106 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 108.6593 calculate D2E/DX2 analytically ! ! A31 A(13,18,19) 110.4288 calculate D2E/DX2 analytically ! ! A32 A(13,18,20) 109.8621 calculate D2E/DX2 analytically ! ! A33 A(13,18,21) 110.2659 calculate D2E/DX2 analytically ! ! A34 A(19,18,20) 108.7241 calculate D2E/DX2 analytically ! ! A35 A(19,18,21) 108.6927 calculate D2E/DX2 analytically ! ! A36 A(20,18,21) 108.8255 calculate D2E/DX2 analytically ! ! A37 A(13,22,23) 110.1702 calculate D2E/DX2 analytically ! ! A38 A(13,22,24) 110.0481 calculate D2E/DX2 analytically ! ! A39 A(13,22,25) 110.7382 calculate D2E/DX2 analytically ! ! A40 A(23,22,24) 108.5879 calculate D2E/DX2 analytically ! ! A41 A(23,22,25) 108.3458 calculate D2E/DX2 analytically ! ! A42 A(24,22,25) 108.8965 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) 23.0774 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,4) -120.2526 calculate D2E/DX2 analytically ! ! D3 D(2,1,11,12) 11.6303 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,5) 27.9831 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,6) 148.1841 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,7) -90.7845 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,5) 178.4361 calculate D2E/DX2 analytically ! ! D8 D(4,2,3,6) -61.3629 calculate D2E/DX2 analytically ! ! D9 D(4,2,3,7) 59.6684 calculate D2E/DX2 analytically ! ! D10 D(1,2,4,8) -37.038 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,9) -156.5335 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,10) 82.5319 calculate D2E/DX2 analytically ! ! D13 D(3,2,4,8) -178.9843 calculate D2E/DX2 analytically ! ! D14 D(3,2,4,9) 61.5202 calculate D2E/DX2 analytically ! ! D15 D(3,2,4,10) -59.4144 calculate D2E/DX2 analytically ! ! D16 D(1,11,12,13) 100.2977 calculate D2E/DX2 analytically ! ! D17 D(11,12,13,14) 59.1245 calculate D2E/DX2 analytically ! ! D18 D(11,12,13,18) 177.5483 calculate D2E/DX2 analytically ! ! D19 D(11,12,13,22) -64.3379 calculate D2E/DX2 analytically ! ! D20 D(12,13,14,15) 175.21 calculate D2E/DX2 analytically ! ! D21 D(12,13,14,16) -64.5654 calculate D2E/DX2 analytically ! ! D22 D(12,13,14,17) 55.3725 calculate D2E/DX2 analytically ! ! D23 D(18,13,14,15) 62.2438 calculate D2E/DX2 analytically ! ! D24 D(18,13,14,16) -177.5316 calculate D2E/DX2 analytically ! ! D25 D(18,13,14,17) -57.5936 calculate D2E/DX2 analytically ! ! D26 D(22,13,14,15) -62.1191 calculate D2E/DX2 analytically ! ! D27 D(22,13,14,16) 58.1055 calculate D2E/DX2 analytically ! ! D28 D(22,13,14,17) 178.0435 calculate D2E/DX2 analytically ! ! D29 D(12,13,18,19) 59.77 calculate D2E/DX2 analytically ! ! D30 D(12,13,18,20) 179.689 calculate D2E/DX2 analytically ! ! D31 D(12,13,18,21) -60.369 calculate D2E/DX2 analytically ! ! D32 D(14,13,18,19) 177.4462 calculate D2E/DX2 analytically ! ! D33 D(14,13,18,20) -62.6348 calculate D2E/DX2 analytically ! ! D34 D(14,13,18,21) 57.3072 calculate D2E/DX2 analytically ! ! D35 D(22,13,18,19) -57.8339 calculate D2E/DX2 analytically ! ! D36 D(22,13,18,20) 62.0852 calculate D2E/DX2 analytically ! ! D37 D(22,13,18,21) -177.9728 calculate D2E/DX2 analytically ! ! D38 D(12,13,22,23) -176.8265 calculate D2E/DX2 analytically ! ! D39 D(12,13,22,24) -57.1212 calculate D2E/DX2 analytically ! ! D40 D(12,13,22,25) 63.33 calculate D2E/DX2 analytically ! ! D41 D(14,13,22,23) 60.531 calculate D2E/DX2 analytically ! ! D42 D(14,13,22,24) -179.7637 calculate D2E/DX2 analytically ! ! D43 D(14,13,22,25) -59.3125 calculate D2E/DX2 analytically ! ! D44 D(18,13,22,23) -63.9931 calculate D2E/DX2 analytically ! ! D45 D(18,13,22,24) 55.7122 calculate D2E/DX2 analytically ! ! D46 D(18,13,22,25) 176.1634 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.735953 -0.977870 -0.922408 2 8 0 -2.247133 -0.246519 -0.210463 3 6 0 -2.267469 1.121624 -0.558202 4 6 0 -2.896329 -0.504938 1.011247 5 1 0 -1.723898 1.229212 -1.492590 6 1 0 -3.297453 1.470026 -0.679105 7 1 0 -1.771968 1.722672 0.211197 8 1 0 -2.818010 -1.571035 1.209291 9 1 0 -3.952046 -0.223495 0.954150 10 1 0 -2.425643 0.050086 1.829097 11 8 0 0.159366 -1.084017 -1.292320 12 8 0 0.721490 0.189523 -1.006326 13 6 0 1.551356 0.102044 0.160964 14 6 0 2.663889 -0.911330 -0.062152 15 1 0 3.342434 -0.915331 0.791296 16 1 0 2.250433 -1.909718 -0.186854 17 1 0 3.227722 -0.653092 -0.958079 18 6 0 2.107804 1.512798 0.277034 19 1 0 1.297663 2.233150 0.391388 20 1 0 2.762644 1.582188 1.145050 21 1 0 2.678397 1.767868 -0.614977 22 6 0 0.708960 -0.251742 1.379271 23 1 0 1.329905 -0.263084 2.275168 24 1 0 -0.082543 0.487019 1.514036 25 1 0 0.256782 -1.236070 1.262975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.823570 0.000000 3 C 2.624130 1.411790 0.000000 4 C 2.937671 1.407413 2.346133 0.000000 5 H 2.484422 2.023711 1.086336 3.263598 0.000000 6 H 3.551432 2.066234 1.094015 2.630337 1.787687 7 H 3.106657 2.069129 1.094877 2.620404 1.774459 8 H 3.038247 2.023844 3.267651 1.087161 4.042107 9 H 3.799184 2.064844 2.633316 1.094078 3.614075 10 H 3.388587 2.068730 2.621528 1.094749 3.593938 11 O 0.974524 2.768222 3.360551 3.870274 2.989618 12 O 1.869221 3.104232 3.162831 4.200177 2.701356 13 C 2.751671 3.832490 4.017483 4.568732 3.838233 14 C 3.507620 4.958035 5.356982 5.677444 5.087312 15 H 4.424244 5.717875 6.118933 6.256114 5.956754 16 H 3.213702 4.795299 5.453290 5.467908 5.230022 17 H 3.977119 5.540602 5.788492 6.434609 5.324219 18 C 3.965985 4.722110 4.471425 5.445335 4.230121 19 H 4.021480 4.367673 3.853229 5.046872 3.699607 20 H 4.802963 5.502677 5.330593 6.033073 5.216396 21 H 4.392195 5.336875 4.988230 6.236010 4.521123 22 C 2.812963 3.356452 3.807764 3.632858 4.044701 23 H 3.873394 4.355897 4.783983 4.417810 5.074313 24 H 2.917037 2.863115 3.077466 3.025585 3.504953 25 H 2.414144 3.069173 3.904773 3.246541 4.194502 6 7 8 9 10 6 H 0.000000 7 H 1.784257 0.000000 8 H 3.611642 3.597069 0.000000 9 H 2.442136 3.015342 1.779606 0.000000 10 H 3.011206 2.417113 1.779366 1.780529 0.000000 11 O 4.341516 3.723992 3.919185 4.763489 4.208527 12 O 4.230681 3.170211 4.531730 5.084878 4.238338 13 C 5.107645 3.697762 4.794741 5.569789 4.312991 14 C 6.448960 5.166189 5.665951 6.728787 5.514026 15 H 7.206948 5.783829 6.209327 7.329024 5.939678 16 H 6.514907 5.434373 5.268116 6.528092 5.456242 17 H 6.867559 5.657593 6.487757 7.442461 6.342187 18 C 5.489338 3.886002 5.885811 6.339951 5.010047 19 H 4.779477 3.117000 5.663881 5.823336 4.549262 20 H 6.329683 4.631902 6.410198 6.955860 5.452850 21 H 5.983611 4.526627 6.684812 7.098623 5.914008 22 C 4.822109 3.379010 3.769475 4.680438 3.181065 23 H 5.757068 4.221945 4.477949 5.444782 3.794891 24 H 4.013953 2.465438 3.436747 3.973833 2.404223 25 H 4.871059 3.738478 3.093449 4.339920 3.028216 11 12 13 14 15 11 O 0.000000 12 O 1.421154 0.000000 13 C 2.335895 1.434885 0.000000 14 C 2.795670 2.424099 1.521327 0.000000 15 H 3.808127 3.364743 2.154143 1.090327 0.000000 16 H 2.505274 2.723236 2.157979 1.087785 1.771454 17 H 3.116444 2.644528 2.152368 1.089623 1.772636 18 C 3.605929 2.306498 1.520964 2.510114 2.772108 19 H 3.890268 2.542045 2.158487 3.458327 3.775440 20 H 4.452693 3.276315 2.150923 2.772133 2.588223 21 H 3.864913 2.544368 2.155753 2.735676 3.101307 22 C 2.851689 2.426096 1.522849 2.516844 2.778714 23 H 3.843313 3.367970 2.156900 2.768177 2.584100 24 H 3.225260 2.662179 2.156070 3.461595 3.770863 25 H 2.561668 2.719926 2.163539 2.766873 3.137930 16 17 18 19 20 16 H 0.000000 17 H 1.768895 0.000000 18 C 3.456754 2.733276 0.000000 19 H 4.290162 3.725128 1.090097 0.000000 20 H 3.772232 3.104179 1.089534 1.771419 0.000000 21 H 3.727074 2.506097 1.089183 1.770786 1.771799 22 C 2.752775 3.459544 2.507049 2.738097 2.763291 23 H 3.101665 3.769310 2.784138 3.127435 2.595175 24 H 3.752353 4.285914 2.716619 2.492846 3.070934 25 H 2.555475 3.754920 3.457548 3.725397 3.773040 21 22 23 24 25 21 H 0.000000 22 C 3.454639 0.000000 23 H 3.781023 1.090107 0.000000 24 H 3.714305 1.091058 1.771153 0.000000 25 H 4.291220 1.089445 1.767153 1.774037 0.000000 Stoichiometry C6H16O3 Framework group C1[X(C6H16O3)] Deg. of freedom 69 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 -0.720523 -1.240732 -0.549360 2 8 0 -2.249264 -0.324487 -0.163544 3 6 0 -2.262239 0.843292 -0.956813 4 6 0 -2.927908 -0.157438 1.058073 5 1 0 -1.696084 0.631286 -1.859392 6 1 0 -3.289251 1.120321 -1.212486 7 1 0 -1.786193 1.674865 -0.427076 8 1 0 -2.853560 -1.091664 1.609084 9 1 0 -3.982148 0.078122 0.884594 10 1 0 -2.477815 0.647131 1.648462 11 8 0 0.183658 -1.458314 -0.840587 12 8 0 0.737558 -0.158421 -0.992745 13 6 0 1.538721 0.164295 0.153068 14 6 0 2.657222 -0.854321 0.313727 15 1 0 3.314709 -0.561344 1.132683 16 1 0 2.247773 -1.839245 0.527155 17 1 0 3.242566 -0.911405 -0.603547 18 6 0 2.090985 1.535297 -0.205668 19 1 0 1.277689 2.244137 -0.361899 20 1 0 2.724356 1.902022 0.601448 21 1 0 2.682994 1.476630 -1.118029 22 6 0 0.667097 0.238760 1.399582 23 1 0 1.265970 0.538763 2.259629 24 1 0 -0.128081 0.972026 1.256690 25 1 0 0.218720 -0.730436 1.615244 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4114775 0.8178943 0.8047923 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 895 symmetry adapted cartesian basis functions of A symmetry. There are 782 symmetry adapted basis functions of A symmetry. 782 basis functions, 1080 primitive gaussians, 895 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 528.1891034044 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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. One-electron integrals computed using PRISM. NBasis= 782 RedAO= T EigKep= 1.74D-06 NBF= 782 NBsUse= 782 1.00D-06 EigRej= -1.00D+00 NBFU= 782 Initial guess from the checkpoint file: "/scratch/1959185/Gau-20927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RM062X) = -463.816322181 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 782 NBasis= 782 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 782 NOA= 38 NOB= 38 NVA= 744 NVB= 744 **** Warning!!: The largest alpha MO coefficient is 0.14526857D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 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=1111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.62D-14 1.28D-09 XBig12= 4.10D+01 7.26D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.62D-14 1.28D-09 XBig12= 3.97D+00 1.43D-01. 75 vectors produced by pass 2 Test12= 3.62D-14 1.28D-09 XBig12= 9.67D-02 2.52D-02. 75 vectors produced by pass 3 Test12= 3.62D-14 1.28D-09 XBig12= 1.26D-03 2.90D-03. 75 vectors produced by pass 4 Test12= 3.62D-14 1.28D-09 XBig12= 7.99D-06 2.05D-04. 75 vectors produced by pass 5 Test12= 3.62D-14 1.28D-09 XBig12= 3.76D-08 1.28D-05. 53 vectors produced by pass 6 Test12= 3.62D-14 1.28D-09 XBig12= 1.71D-10 7.65D-07. 4 vectors produced by pass 7 Test12= 3.62D-14 1.28D-09 XBig12= 6.29D-13 4.27D-08. 3 vectors produced by pass 8 Test12= 3.62D-14 1.28D-09 XBig12= 7.78D-15 7.63D-09. 3 vectors produced by pass 9 Test12= 3.62D-14 1.28D-09 XBig12= 1.87D-14 8.75D-09. 3 vectors produced by pass 10 Test12= 3.62D-14 1.28D-09 XBig12= 2.46D-15 4.00D-09. 3 vectors produced by pass 11 Test12= 3.62D-14 1.28D-09 XBig12= 2.96D-14 1.07D-08. 2 vectors produced by pass 12 Test12= 3.62D-14 1.28D-09 XBig12= 1.44D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 521 with 78 vectors. Isotropic polarizability for W= 0.000000 93.79 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: 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) 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) (A) (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 1-A. Alpha occ. eigenvalues -- -19.66483 -19.65086 -19.65064 -10.59221 -10.59086 Alpha occ. eigenvalues -- -10.58633 -10.52469 -10.52367 -10.51489 -1.23966 Alpha occ. eigenvalues -- -1.18145 -1.01370 -0.87665 -0.83371 -0.78502 Alpha occ. eigenvalues -- -0.78145 -0.74459 -0.64217 -0.59789 -0.57051 Alpha occ. eigenvalues -- -0.56425 -0.55751 -0.54790 -0.53471 -0.50800 Alpha occ. eigenvalues -- -0.48155 -0.47495 -0.45586 -0.45323 -0.44699 Alpha occ. eigenvalues -- -0.43963 -0.42824 -0.42064 -0.40150 -0.38874 Alpha occ. eigenvalues -- -0.35563 -0.35198 -0.32967 Alpha virt. eigenvalues -- -0.00957 0.00196 0.00429 0.01026 0.01953 Alpha virt. eigenvalues -- 0.02033 0.02407 0.02933 0.03113 0.04147 Alpha virt. eigenvalues -- 0.04343 0.04782 0.04877 0.05388 0.06143 Alpha virt. eigenvalues -- 0.06564 0.07804 0.07888 0.08354 0.08581 Alpha virt. eigenvalues -- 0.08795 0.09052 0.09338 0.09722 0.09856 Alpha virt. eigenvalues -- 0.10226 0.10450 0.10709 0.11014 0.11225 Alpha virt. eigenvalues -- 0.11871 0.12119 0.12432 0.13043 0.13217 Alpha virt. eigenvalues -- 0.13872 0.13994 0.14346 0.14830 0.15021 Alpha virt. eigenvalues -- 0.15691 0.16394 0.16883 0.16967 0.17458 Alpha virt. eigenvalues -- 0.17839 0.18307 0.19074 0.19667 0.20006 Alpha virt. eigenvalues -- 0.20897 0.21132 0.21520 0.21964 0.22313 Alpha virt. eigenvalues -- 0.22772 0.23612 0.24076 0.24441 0.25071 Alpha virt. eigenvalues -- 0.25188 0.25342 0.25553 0.26071 0.27254 Alpha virt. eigenvalues -- 0.27368 0.27581 0.27944 0.28050 0.28443 Alpha virt. eigenvalues -- 0.28891 0.29335 0.29489 0.29651 0.30199 Alpha virt. eigenvalues -- 0.30393 0.31011 0.31359 0.31444 0.31870 Alpha virt. eigenvalues -- 0.32623 0.32725 0.33115 0.33478 0.33822 Alpha virt. eigenvalues -- 0.34173 0.34362 0.34683 0.35054 0.35340 Alpha virt. eigenvalues -- 0.36136 0.36364 0.36512 0.36549 0.37204 Alpha virt. eigenvalues -- 0.37896 0.38355 0.38556 0.38872 0.39160 Alpha virt. eigenvalues -- 0.39353 0.40032 0.40328 0.40562 0.41207 Alpha virt. eigenvalues -- 0.41371 0.41693 0.41808 0.42730 0.43086 Alpha virt. eigenvalues -- 0.43584 0.43857 0.44415 0.44711 0.45147 Alpha virt. eigenvalues -- 0.45888 0.46096 0.46307 0.46690 0.47059 Alpha virt. eigenvalues -- 0.47482 0.47864 0.48314 0.48516 0.48919 Alpha virt. eigenvalues -- 0.49363 0.50260 0.50560 0.51134 0.51458 Alpha virt. eigenvalues -- 0.51799 0.52290 0.52693 0.53238 0.54122 Alpha virt. eigenvalues -- 0.54552 0.55135 0.55302 0.56110 0.56816 Alpha virt. eigenvalues -- 0.57091 0.57449 0.57865 0.58456 0.59301 Alpha virt. eigenvalues -- 0.59686 0.60588 0.60808 0.61938 0.62984 Alpha virt. eigenvalues -- 0.63477 0.64261 0.64828 0.65400 0.66619 Alpha virt. eigenvalues -- 0.67147 0.68007 0.68315 0.68734 0.69183 Alpha virt. eigenvalues -- 0.69923 0.70796 0.71099 0.71239 0.71451 Alpha virt. eigenvalues -- 0.72490 0.72764 0.73070 0.73644 0.74021 Alpha virt. eigenvalues -- 0.74231 0.75422 0.75926 0.76831 0.76961 Alpha virt. eigenvalues -- 0.77833 0.78126 0.78686 0.79119 0.79324 Alpha virt. eigenvalues -- 0.79458 0.80545 0.80697 0.81471 0.81936 Alpha virt. eigenvalues -- 0.82673 0.83005 0.83926 0.84544 0.85370 Alpha virt. eigenvalues -- 0.85561 0.85735 0.86621 0.87467 0.87498 Alpha virt. eigenvalues -- 0.87803 0.88226 0.88464 0.89199 0.89287 Alpha virt. eigenvalues -- 0.89999 0.90407 0.90642 0.91857 0.92323 Alpha virt. eigenvalues -- 0.92723 0.92971 0.93957 0.94414 0.94737 Alpha virt. eigenvalues -- 0.95435 0.96065 0.96919 0.97250 0.97306 Alpha virt. eigenvalues -- 0.97823 0.99268 0.99948 1.00411 1.01035 Alpha virt. eigenvalues -- 1.01777 1.02003 1.02492 1.03125 1.03465 Alpha virt. eigenvalues -- 1.04553 1.04814 1.05356 1.05868 1.06361 Alpha virt. eigenvalues -- 1.07250 1.07851 1.08329 1.09312 1.09954 Alpha virt. eigenvalues -- 1.10073 1.10595 1.10689 1.11280 1.11950 Alpha virt. eigenvalues -- 1.12090 1.12844 1.13427 1.14322 1.14839 Alpha virt. eigenvalues -- 1.15638 1.16203 1.16536 1.17249 1.17484 Alpha virt. eigenvalues -- 1.18136 1.18412 1.19318 1.20175 1.20841 Alpha virt. eigenvalues -- 1.21106 1.22024 1.23050 1.23248 1.23882 Alpha virt. eigenvalues -- 1.24643 1.25357 1.26452 1.27266 1.27868 Alpha virt. eigenvalues -- 1.29026 1.29879 1.30457 1.30628 1.30923 Alpha virt. eigenvalues -- 1.31412 1.31791 1.34040 1.34425 1.34716 Alpha virt. eigenvalues -- 1.35113 1.35968 1.36457 1.36621 1.38001 Alpha virt. eigenvalues -- 1.38373 1.38769 1.39580 1.40037 1.40553 Alpha virt. eigenvalues -- 1.41057 1.41936 1.42663 1.42901 1.43670 Alpha virt. eigenvalues -- 1.44108 1.44540 1.45856 1.46934 1.47506 Alpha virt. eigenvalues -- 1.47965 1.48912 1.49668 1.50058 1.50519 Alpha virt. eigenvalues -- 1.50983 1.51365 1.51772 1.52766 1.53480 Alpha virt. eigenvalues -- 1.53919 1.54812 1.55135 1.55489 1.55857 Alpha virt. eigenvalues -- 1.56363 1.57389 1.57940 1.58159 1.58646 Alpha virt. eigenvalues -- 1.59232 1.59625 1.59798 1.60037 1.60933 Alpha virt. eigenvalues -- 1.61611 1.62274 1.62541 1.63336 1.63687 Alpha virt. eigenvalues -- 1.64387 1.65583 1.65929 1.66541 1.67606 Alpha virt. eigenvalues -- 1.67896 1.68716 1.69178 1.70093 1.70785 Alpha virt. eigenvalues -- 1.71699 1.71865 1.73402 1.73998 1.74402 Alpha virt. eigenvalues -- 1.75550 1.76163 1.76701 1.77249 1.78260 Alpha virt. eigenvalues -- 1.78796 1.79810 1.80212 1.80610 1.81722 Alpha virt. eigenvalues -- 1.82402 1.82901 1.83311 1.84669 1.85674 Alpha virt. eigenvalues -- 1.86568 1.87594 1.87789 1.89676 1.90729 Alpha virt. eigenvalues -- 1.91369 1.92597 1.93111 1.93775 1.94489 Alpha virt. eigenvalues -- 1.95122 1.95965 1.97265 1.97472 1.97966 Alpha virt. eigenvalues -- 1.98872 2.00021 2.00585 2.01138 2.02148 Alpha virt. eigenvalues -- 2.02459 2.03737 2.04217 2.04884 2.05624 Alpha virt. eigenvalues -- 2.06707 2.07862 2.08813 2.09863 2.10624 Alpha virt. eigenvalues -- 2.11552 2.11848 2.12440 2.13395 2.14048 Alpha virt. eigenvalues -- 2.15115 2.15372 2.16992 2.17375 2.18127 Alpha virt. eigenvalues -- 2.18923 2.20411 2.21164 2.21951 2.23497 Alpha virt. eigenvalues -- 2.23529 2.26822 2.27203 2.29602 2.31488 Alpha virt. eigenvalues -- 2.32208 2.32521 2.33837 2.35884 2.36637 Alpha virt. eigenvalues -- 2.37458 2.37911 2.40231 2.41436 2.43747 Alpha virt. eigenvalues -- 2.45820 2.47315 2.47732 2.49257 2.51367 Alpha virt. eigenvalues -- 2.52651 2.53835 2.55874 2.57473 2.58810 Alpha virt. eigenvalues -- 2.61347 2.62822 2.63812 2.64290 2.65635 Alpha virt. eigenvalues -- 2.67167 2.68454 2.71400 2.75241 2.76003 Alpha virt. eigenvalues -- 2.76535 2.79191 2.81460 2.82409 2.85143 Alpha virt. eigenvalues -- 2.86636 2.89070 2.90364 2.91060 2.93783 Alpha virt. eigenvalues -- 2.94560 2.96867 2.98096 3.00575 3.02791 Alpha virt. eigenvalues -- 3.04360 3.05893 3.09514 3.10825 3.12040 Alpha virt. eigenvalues -- 3.13538 3.14680 3.18255 3.19554 3.20151 Alpha virt. eigenvalues -- 3.22208 3.23299 3.24056 3.24671 3.25896 Alpha virt. eigenvalues -- 3.26590 3.27212 3.28531 3.30454 3.32891 Alpha virt. eigenvalues -- 3.33571 3.34472 3.34646 3.36797 3.37188 Alpha virt. eigenvalues -- 3.38396 3.39519 3.39791 3.42680 3.43396 Alpha virt. eigenvalues -- 3.43931 3.45135 3.45987 3.46880 3.48131 Alpha virt. eigenvalues -- 3.49416 3.49459 3.50227 3.51233 3.51771 Alpha virt. eigenvalues -- 3.52135 3.52977 3.53588 3.54296 3.54834 Alpha virt. eigenvalues -- 3.56310 3.56768 3.57272 3.58050 3.58847 Alpha virt. eigenvalues -- 3.59379 3.60475 3.61353 3.62659 3.62934 Alpha virt. eigenvalues -- 3.63759 3.64367 3.65478 3.66602 3.67286 Alpha virt. eigenvalues -- 3.68519 3.68880 3.69293 3.70308 3.71051 Alpha virt. eigenvalues -- 3.72742 3.73931 3.75162 3.76933 3.77865 Alpha virt. eigenvalues -- 3.78470 3.79898 3.80222 3.81782 3.82284 Alpha virt. eigenvalues -- 3.83150 3.84139 3.84711 3.85720 3.87290 Alpha virt. eigenvalues -- 3.87407 3.88718 3.89569 3.90038 3.91193 Alpha virt. eigenvalues -- 3.92292 3.92919 3.93075 3.94699 3.95674 Alpha virt. eigenvalues -- 3.96200 3.96351 3.96644 3.98365 3.99710 Alpha virt. eigenvalues -- 4.00880 4.02315 4.02947 4.03816 4.04955 Alpha virt. eigenvalues -- 4.07225 4.07634 4.08430 4.09679 4.11423 Alpha virt. eigenvalues -- 4.11781 4.13078 4.14311 4.15156 4.16928 Alpha virt. eigenvalues -- 4.17890 4.19606 4.20467 4.22605 4.24581 Alpha virt. eigenvalues -- 4.25911 4.26610 4.28063 4.28209 4.28868 Alpha virt. eigenvalues -- 4.31311 4.31900 4.32931 4.33756 4.34676 Alpha virt. eigenvalues -- 4.35833 4.36601 4.38229 4.39571 4.42783 Alpha virt. eigenvalues -- 4.44171 4.44980 4.45929 4.47248 4.48330 Alpha virt. eigenvalues -- 4.49271 4.50884 4.51773 4.52184 4.54275 Alpha virt. eigenvalues -- 4.54318 4.54646 4.55219 4.56496 4.57011 Alpha virt. eigenvalues -- 4.58026 4.59220 4.60403 4.63127 4.64120 Alpha virt. eigenvalues -- 4.65406 4.65900 4.67063 4.68167 4.69706 Alpha virt. eigenvalues -- 4.70551 4.72143 4.72774 4.73686 4.74721 Alpha virt. eigenvalues -- 4.77020 4.77680 4.79296 4.79743 4.81980 Alpha virt. eigenvalues -- 4.83038 4.86904 4.87949 4.88927 4.88986 Alpha virt. eigenvalues -- 4.89880 4.91955 4.93547 4.93825 4.94936 Alpha virt. eigenvalues -- 4.96934 4.97726 4.98496 5.00015 5.00126 Alpha virt. eigenvalues -- 5.00647 5.02452 5.03761 5.04833 5.05863 Alpha virt. eigenvalues -- 5.06834 5.09180 5.11447 5.13881 5.14567 Alpha virt. eigenvalues -- 5.15632 5.16489 5.18456 5.19238 5.20242 Alpha virt. eigenvalues -- 5.21525 5.22500 5.24990 5.27361 5.28846 Alpha virt. eigenvalues -- 5.29555 5.31749 5.32396 5.33998 5.34397 Alpha virt. eigenvalues -- 5.36249 5.38531 5.38967 5.40721 5.42836 Alpha virt. eigenvalues -- 5.43332 5.44583 5.46611 5.49755 5.51461 Alpha virt. eigenvalues -- 5.52016 5.59703 5.66199 5.67385 5.67527 Alpha virt. eigenvalues -- 5.68160 5.68569 5.70235 5.70421 5.71502 Alpha virt. eigenvalues -- 5.74022 5.76505 5.77773 5.83623 5.85318 Alpha virt. eigenvalues -- 5.87431 5.89446 5.90868 5.93129 5.94101 Alpha virt. eigenvalues -- 6.01044 6.11701 6.16395 6.18157 6.26930 Alpha virt. eigenvalues -- 6.28526 6.35614 6.37798 6.37990 6.38316 Alpha virt. eigenvalues -- 6.40587 6.42568 6.43452 6.46882 6.49669 Alpha virt. eigenvalues -- 6.55037 6.57162 6.58256 6.64737 6.67022 Alpha virt. eigenvalues -- 6.71886 6.72734 6.77913 6.78542 6.80371 Alpha virt. eigenvalues -- 6.86652 6.91041 6.93821 6.96317 6.99892 Alpha virt. eigenvalues -- 7.01260 7.02968 7.07213 7.12744 7.14297 Alpha virt. eigenvalues -- 7.18326 7.20776 7.24978 7.28560 7.32889 Alpha virt. eigenvalues -- 7.39927 7.42321 7.46861 7.61457 7.71991 Alpha virt. eigenvalues -- 7.74407 7.80139 7.85869 8.21845 8.40020 Alpha virt. eigenvalues -- 15.35345 16.02847 16.38481 17.46174 17.58474 Alpha virt. eigenvalues -- 17.87929 17.95391 18.06394 19.48997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.484360 -0.050033 0.000406 -0.009658 -0.002623 0.000774 2 O -0.050033 8.344487 0.037904 0.013472 -0.005764 -0.053691 3 C 0.000406 0.037904 5.759107 0.025665 0.318808 0.449944 4 C -0.009658 0.013472 0.025665 5.725488 0.003400 0.004572 5 H -0.002623 -0.005764 0.318808 0.003400 0.288166 -0.018092 6 H 0.000774 -0.053691 0.449944 0.004572 -0.018092 0.425075 7 H -0.005102 0.012082 0.333699 -0.025765 0.003761 -0.015290 8 H 0.004071 -0.015009 0.003203 0.367786 0.003721 -0.000186 9 H -0.001821 -0.054594 0.004188 0.458395 0.000433 -0.006806 10 H -0.000407 -0.002972 -0.029797 0.344778 -0.003085 -0.000586 11 O 0.078907 -0.089530 0.009759 0.005112 0.015504 -0.001554 12 O 0.050238 0.003752 -0.020355 0.002816 0.007303 -0.004320 13 C -0.043477 -0.049727 -0.004137 -0.001342 -0.001247 -0.001168 14 C -0.009005 0.002237 0.001381 -0.000655 -0.000441 -0.000137 15 H -0.000343 0.000051 0.000494 -0.000039 0.000183 -0.000027 16 H -0.000159 0.000007 0.000326 0.000211 0.000022 0.000069 17 H -0.000934 0.000673 0.000110 -0.000186 -0.000103 -0.000004 18 C 0.009012 0.012647 -0.004319 -0.000273 -0.002280 0.000127 19 H 0.000722 0.002203 0.003964 -0.000567 0.000035 0.000523 20 H 0.000472 0.000781 -0.001138 0.000264 -0.000568 -0.000012 21 H 0.000613 -0.000288 -0.001090 0.000307 0.000360 -0.000046 22 C 0.022766 0.000342 -0.021761 -0.005073 -0.000932 -0.000555 23 H 0.007884 0.005843 -0.000641 -0.002086 0.000083 -0.000144 24 H -0.004924 -0.004988 0.014367 -0.011402 0.009278 -0.000310 25 H -0.019786 0.009947 -0.006644 0.009244 -0.002876 -0.000567 7 8 9 10 11 12 1 H -0.005102 0.004071 -0.001821 -0.000407 0.078907 0.050238 2 O 0.012082 -0.015009 -0.054594 -0.002972 -0.089530 0.003752 3 C 0.333699 0.003203 0.004188 -0.029797 0.009759 -0.020355 4 C -0.025765 0.367786 0.458395 0.344778 0.005112 0.002816 5 H 0.003761 0.003721 0.000433 -0.003085 0.015504 0.007303 6 H -0.015290 -0.000186 -0.006806 -0.000586 -0.001554 -0.004320 7 H 0.381399 -0.002512 -0.000131 -0.011531 0.000078 0.001941 8 H -0.002512 0.283182 0.003247 0.006747 0.001865 -0.000654 9 H -0.000131 0.003247 0.377086 -0.005001 0.000548 -0.000334 10 H -0.011531 0.006747 -0.005001 0.351695 0.000129 0.000980 11 O 0.000078 0.001865 0.000548 0.000129 8.836364 -0.177032 12 O 0.001941 -0.000654 -0.000334 0.000980 -0.177032 8.897098 13 C 0.003404 0.002952 0.001251 -0.000436 -0.004966 -0.402156 14 C 0.001237 -0.000657 -0.000094 0.000998 -0.037634 -0.010564 15 H 0.000032 0.000102 0.000010 -0.000049 -0.004205 0.003576 16 H -0.000169 0.000032 0.000061 0.000184 -0.013134 0.010880 17 H -0.000038 -0.000064 -0.000044 0.000076 0.007040 0.011401 18 C -0.002106 -0.000318 -0.000266 0.000742 0.010822 0.056037 19 H 0.001238 0.000041 -0.000115 0.000050 0.001833 0.012953 20 H -0.000335 0.000004 -0.000005 0.000089 0.001282 -0.005112 21 H -0.000817 -0.000027 0.000055 0.000013 -0.002444 0.028172 22 C -0.010899 -0.001682 0.000361 -0.008465 -0.002554 0.057713 23 H 0.000579 -0.000721 -0.000183 -0.000977 0.012732 0.013352 24 H -0.009254 0.004885 -0.001962 -0.010214 -0.020671 0.007261 25 H -0.003229 -0.005079 0.000943 0.006681 0.009391 -0.013985 13 14 15 16 17 18 1 H -0.043477 -0.009005 -0.000343 -0.000159 -0.000934 0.009012 2 O -0.049727 0.002237 0.000051 0.000007 0.000673 0.012647 3 C -0.004137 0.001381 0.000494 0.000326 0.000110 -0.004319 4 C -0.001342 -0.000655 -0.000039 0.000211 -0.000186 -0.000273 5 H -0.001247 -0.000441 0.000183 0.000022 -0.000103 -0.002280 6 H -0.001168 -0.000137 -0.000027 0.000069 -0.000004 0.000127 7 H 0.003404 0.001237 0.000032 -0.000169 -0.000038 -0.002106 8 H 0.002952 -0.000657 0.000102 0.000032 -0.000064 -0.000318 9 H 0.001251 -0.000094 0.000010 0.000061 -0.000044 -0.000266 10 H -0.000436 0.000998 -0.000049 0.000184 0.000076 0.000742 11 O -0.004966 -0.037634 -0.004205 -0.013134 0.007040 0.010822 12 O -0.402156 -0.010564 0.003576 0.010880 0.011401 0.056037 13 C 6.144666 -0.303473 -0.042907 -0.085028 -0.103321 -0.569932 14 C -0.303473 6.556844 0.480595 0.439874 0.499938 -0.149594 15 H -0.042907 0.480595 0.414679 0.008640 0.007462 -0.032946 16 H -0.085028 0.439874 0.008640 0.358340 0.005431 0.015313 17 H -0.103321 0.499938 0.007462 0.005431 0.399042 -0.031933 18 C -0.569932 -0.149594 -0.032946 0.015313 -0.031933 6.528228 19 H -0.135949 0.040109 0.001205 0.004298 0.003797 0.406611 20 H -0.053068 -0.041664 -0.007045 0.000429 -0.005965 0.509367 21 H -0.135127 -0.068466 -0.003796 -0.003317 -0.016339 0.507251 22 C -0.177414 0.000348 -0.009856 -0.026835 0.003626 0.065301 23 H -0.242867 -0.024996 -0.006663 0.003057 0.000888 0.036869 24 H 0.163843 0.050231 0.009175 -0.004723 0.004040 -0.161944 25 H -0.027595 -0.113750 -0.009798 -0.011417 -0.008853 0.082057 19 20 21 22 23 24 1 H 0.000722 0.000472 0.000613 0.022766 0.007884 -0.004924 2 O 0.002203 0.000781 -0.000288 0.000342 0.005843 -0.004988 3 C 0.003964 -0.001138 -0.001090 -0.021761 -0.000641 0.014367 4 C -0.000567 0.000264 0.000307 -0.005073 -0.002086 -0.011402 5 H 0.000035 -0.000568 0.000360 -0.000932 0.000083 0.009278 6 H 0.000523 -0.000012 -0.000046 -0.000555 -0.000144 -0.000310 7 H 0.001238 -0.000335 -0.000817 -0.010899 0.000579 -0.009254 8 H 0.000041 0.000004 -0.000027 -0.001682 -0.000721 0.004885 9 H -0.000115 -0.000005 0.000055 0.000361 -0.000183 -0.001962 10 H 0.000050 0.000089 0.000013 -0.008465 -0.000977 -0.010214 11 O 0.001833 0.001282 -0.002444 -0.002554 0.012732 -0.020671 12 O 0.012953 -0.005112 0.028172 0.057713 0.013352 0.007261 13 C -0.135949 -0.053068 -0.135127 -0.177414 -0.242867 0.163843 14 C 0.040109 -0.041664 -0.068466 0.000348 -0.024996 0.050231 15 H 0.001205 -0.007045 -0.003796 -0.009856 -0.006663 0.009175 16 H 0.004298 0.000429 -0.003317 -0.026835 0.003057 -0.004723 17 H 0.003797 -0.005965 -0.016339 0.003626 0.000888 0.004040 18 C 0.406611 0.509367 0.507251 0.065301 0.036869 -0.161944 19 H 0.416029 -0.006406 -0.021432 -0.024797 0.016097 -0.034879 20 H -0.006406 0.407610 0.013764 -0.011174 -0.009306 -0.007102 21 H -0.021432 0.013764 0.422047 0.032762 0.000985 -0.006569 22 C -0.024797 -0.011174 0.032762 5.920369 0.477743 0.278767 23 H 0.016097 -0.009306 0.000985 0.477743 0.786214 -0.193411 24 H -0.034879 -0.007102 -0.006569 0.278767 -0.193411 0.838609 25 H -0.002889 0.009898 0.008300 0.345850 -0.078871 -0.095058 25 1 H -0.019786 2 O 0.009947 3 C -0.006644 4 C 0.009244 5 H -0.002876 6 H -0.000567 7 H -0.003229 8 H -0.005079 9 H 0.000943 10 H 0.006681 11 O 0.009391 12 O -0.013985 13 C -0.027595 14 C -0.113750 15 H -0.009798 16 H -0.011417 17 H -0.008853 18 C 0.082057 19 H -0.002889 20 H 0.009898 21 H 0.008300 22 C 0.345850 23 H -0.078871 24 H -0.095058 25 H 0.659456 Mulliken charges: 1 1 H 0.488048 2 O -0.119832 3 C -0.873444 4 C -0.904464 5 H 0.386953 6 H 0.222412 7 H 0.347730 8 H 0.345071 9 H 0.224778 10 H 0.360359 11 O -0.637640 12 O -0.530961 13 C 2.069222 14 C -1.312662 15 H 0.191471 16 H 0.297607 17 H 0.224260 18 C -1.284473 19 H 0.315327 20 H 0.204939 21 H 0.245128 22 C -0.903952 23 H 0.198539 24 H 0.186955 25 H 0.258630 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 O -0.119832 3 C 0.083650 4 C 0.025744 11 O -0.149591 12 O -0.530961 13 C 2.069222 14 C -0.599324 18 C -0.519080 22 C -0.259828 APT charges: 1 1 H 0.394636 2 O -0.792935 3 C 0.425992 4 C 0.454250 5 H 0.028226 6 H -0.039439 7 H -0.027417 8 H 0.005786 9 H -0.039807 10 H -0.028819 11 O -0.404563 12 O -0.377409 13 C 0.482149 14 C -0.031256 15 H -0.002718 16 H 0.015020 17 H -0.004450 18 C -0.007402 19 H -0.005768 20 H -0.000673 21 H 0.002500 22 C -0.037811 23 H -0.000326 24 H -0.015669 25 H 0.007906 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 O -0.792935 3 C 0.387362 4 C 0.391410 11 O -0.009926 12 O -0.377409 13 C 0.482149 14 C -0.023405 18 C -0.011343 22 C -0.045901 Electronic spatial extent (au): = 1677.2541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6595 Y= 2.0266 Z= 2.1883 Tot= 3.4132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1754 YY= -60.2117 ZZ= -59.3264 XY= -0.0871 XZ= 0.2213 YZ= -2.8322 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7291 YY= -3.3072 ZZ= -2.4219 XY= -0.0871 XZ= 0.2213 YZ= -2.8322 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.9073 YYY= -4.9848 ZZZ= -5.6906 XYY= -6.0034 XXY= 2.5206 XXZ= 1.8280 XZZ= -7.0765 YZZ= 0.0443 YYZ= 0.9286 XYZ= 3.3675 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1452.2225 YYYY= -378.0003 ZZZZ= -359.6152 XXXY= -4.0039 XXXZ= -16.6769 YYYX= 5.6766 YYYZ= -3.2834 ZZZX= 1.8856 ZZZY= 0.5624 XXYY= -316.5405 XXZZ= -295.2068 YYZZ= -124.0494 XXYZ= -4.5291 YYXZ= -0.7983 ZZXY= 4.3277 N-N= 5.281891034044D+02 E-N=-2.140456214962D+03 KE= 4.613415995504D+02 Exact polarizability: 102.980 1.932 90.183 -1.011 -1.735 88.209 Approx polarizability: 107.108 3.022 109.709 -0.464 -0.717 104.982 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.9167 -5.3475 -3.2657 -0.0014 -0.0004 0.0007 Low frequencies --- 43.0212 49.0904 72.7918 Diagonal vibrational polarizability: 33.8385892 10.6247213 16.8803794 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 -- 42.8431 49.0871 72.7913 Red. masses -- 2.6732 3.2276 4.1959 Frc consts -- 0.0029 0.0046 0.0131 IR Inten -- 0.7456 0.4500 0.1996 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.04 0.06 -0.03 -0.09 0.05 0.06 -0.12 -0.09 2 8 -0.01 -0.01 0.03 0.01 0.06 -0.06 0.16 0.06 0.08 3 6 0.03 -0.13 -0.14 0.14 0.16 0.09 0.13 0.03 0.04 4 6 -0.01 0.19 0.00 -0.08 -0.05 -0.10 0.19 0.09 0.08 5 1 -0.01 -0.29 -0.12 0.19 0.25 0.10 0.10 0.00 0.02 6 1 0.04 -0.11 -0.14 0.17 0.27 0.05 0.12 0.01 0.06 7 1 0.11 -0.08 -0.27 0.15 0.07 0.23 0.15 0.05 -0.01 8 1 -0.02 0.28 0.16 -0.20 -0.13 -0.22 0.25 0.13 0.14 9 1 -0.01 0.17 -0.04 -0.05 0.05 -0.15 0.17 0.02 0.10 10 1 -0.01 0.28 -0.13 -0.07 -0.16 0.05 0.15 0.15 0.03 11 8 -0.01 0.00 0.00 0.00 -0.11 0.14 0.05 -0.09 -0.13 12 8 -0.05 0.03 0.04 -0.04 -0.10 0.03 0.01 -0.07 -0.08 13 6 0.00 -0.01 0.02 -0.01 -0.01 -0.01 -0.11 -0.02 -0.01 14 6 0.06 0.03 -0.12 0.09 0.09 -0.06 -0.06 0.06 0.09 15 1 0.09 0.00 -0.13 0.09 0.13 -0.08 -0.15 0.10 0.14 16 1 0.12 -0.01 -0.19 0.18 0.05 -0.06 -0.02 0.03 0.06 17 1 0.02 0.14 -0.16 0.06 0.15 -0.08 0.02 0.08 0.14 18 6 -0.09 0.04 0.09 -0.16 0.03 -0.07 -0.18 0.02 0.03 19 1 -0.14 0.01 0.20 -0.23 -0.04 -0.01 -0.22 -0.04 -0.06 20 1 -0.05 0.01 0.07 -0.12 0.09 -0.13 -0.29 0.08 0.09 21 1 -0.15 0.14 0.04 -0.22 0.08 -0.12 -0.08 0.06 0.09 22 6 0.07 -0.14 0.08 0.05 -0.07 0.03 -0.21 -0.06 -0.08 23 1 0.10 -0.16 0.06 0.08 0.01 -0.01 -0.28 -0.09 -0.03 24 1 0.02 -0.19 0.16 -0.03 -0.15 0.07 -0.20 -0.06 -0.11 25 1 0.14 -0.19 0.04 0.17 -0.11 0.08 -0.23 -0.07 -0.14 4 5 6 A A A Frequencies -- 92.2970 106.0919 128.7076 Red. masses -- 2.3627 2.4310 2.5260 Frc consts -- 0.0119 0.0161 0.0247 IR Inten -- 1.4529 3.2180 2.9509 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.02 -0.04 0.01 -0.03 0.03 -0.03 -0.07 0.04 2 8 -0.05 -0.04 -0.15 -0.04 -0.11 0.04 0.20 0.04 0.02 3 6 0.00 0.03 -0.05 0.25 -0.09 0.06 0.05 0.00 -0.04 4 6 0.23 -0.03 0.01 -0.08 0.01 0.00 0.03 -0.07 -0.06 5 1 -0.29 -0.02 -0.22 0.21 -0.19 0.07 0.24 0.08 0.06 6 1 -0.01 0.27 0.24 0.31 0.15 0.06 0.02 -0.26 -0.21 7 1 0.32 -0.12 -0.11 0.43 -0.21 0.09 -0.23 0.13 0.00 8 1 0.23 -0.07 -0.07 -0.39 -0.05 -0.06 0.25 -0.01 0.01 9 1 0.23 0.12 0.24 0.00 0.32 -0.07 -0.02 -0.39 -0.19 10 1 0.47 -0.13 -0.04 0.10 -0.16 0.08 -0.26 0.10 -0.08 11 8 -0.03 0.00 0.06 0.00 0.04 -0.06 -0.03 0.00 0.01 12 8 -0.08 0.02 0.06 -0.06 0.06 0.00 -0.14 0.05 0.07 13 6 -0.03 0.01 0.03 -0.03 0.03 -0.01 -0.05 0.01 0.02 14 6 -0.04 -0.01 -0.01 -0.07 -0.02 -0.01 -0.10 -0.05 -0.06 15 1 0.03 0.02 -0.07 -0.01 0.00 -0.07 0.06 -0.01 -0.21 16 1 -0.04 0.01 0.06 -0.10 0.02 0.07 -0.12 0.00 0.10 17 1 -0.11 -0.06 -0.05 -0.13 -0.10 -0.05 -0.26 -0.18 -0.16 18 6 -0.02 0.00 0.00 0.03 0.01 -0.02 0.00 -0.02 -0.02 19 1 -0.02 0.00 0.00 0.06 0.03 -0.07 0.02 0.00 -0.04 20 1 -0.02 0.01 0.00 0.01 0.00 -0.01 0.01 -0.02 -0.03 21 1 -0.03 -0.02 0.00 0.06 -0.03 0.00 0.00 -0.07 -0.02 22 6 0.01 0.03 0.06 -0.01 0.07 0.00 0.04 0.06 0.08 23 1 0.06 -0.06 0.06 0.02 -0.02 0.01 0.13 -0.06 0.05 24 1 0.07 0.10 0.11 0.05 0.15 0.03 0.10 0.15 0.17 25 1 -0.06 0.05 0.02 -0.10 0.10 -0.03 -0.06 0.09 0.06 7 8 9 A A A Frequencies -- 181.9347 199.4989 233.2154 Red. masses -- 1.2786 1.0751 1.8973 Frc consts -- 0.0249 0.0252 0.0608 IR Inten -- 1.5157 0.0460 4.3943 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.11 0.07 -0.02 0.02 0.01 0.12 -0.25 -0.11 2 8 0.03 -0.02 0.00 0.01 0.00 0.00 0.01 0.03 0.01 3 6 0.06 -0.02 -0.01 -0.02 -0.02 -0.03 -0.06 0.02 0.01 4 6 0.03 -0.03 0.00 0.05 0.01 0.02 -0.03 0.03 -0.01 5 1 0.06 -0.04 0.00 0.30 0.10 0.14 -0.18 0.01 -0.06 6 1 0.06 0.00 -0.01 -0.01 -0.26 -0.33 -0.09 0.04 0.13 7 1 0.07 -0.03 -0.01 -0.38 0.11 0.10 0.02 0.02 -0.06 8 1 0.11 -0.01 0.02 -0.29 -0.12 -0.16 -0.18 -0.02 -0.07 9 1 0.01 -0.12 0.00 0.14 0.42 0.04 0.01 0.18 -0.04 10 1 -0.02 0.02 -0.03 0.33 -0.26 0.17 0.04 -0.07 0.07 11 8 -0.09 0.05 0.04 -0.02 0.01 0.01 0.16 -0.09 -0.10 12 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 0.01 0.04 13 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 0.03 14 6 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.02 15 1 -0.24 -0.22 0.26 -0.02 -0.03 0.02 -0.06 -0.03 0.04 16 1 -0.07 -0.07 -0.36 0.00 -0.01 -0.05 -0.05 -0.01 -0.02 17 1 0.22 0.24 0.14 0.02 0.04 0.01 -0.02 0.01 0.03 18 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 -0.02 -0.03 19 1 0.04 0.10 0.30 -0.01 0.00 0.04 0.04 0.12 0.39 20 1 0.27 -0.15 -0.14 0.01 -0.01 0.00 0.39 -0.20 -0.25 21 1 -0.25 0.04 -0.17 -0.03 0.02 -0.01 -0.39 0.00 -0.28 22 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.02 0.04 0.05 23 1 -0.06 0.25 -0.06 0.00 -0.01 0.00 0.04 0.10 0.02 24 1 -0.14 -0.14 -0.12 0.01 0.01 0.00 -0.01 0.01 0.04 25 1 0.15 -0.03 0.13 -0.02 0.00 -0.01 0.05 0.04 0.11 10 11 12 A A A Frequencies -- 259.4133 266.6403 278.0610 Red. masses -- 1.1490 1.5114 1.1399 Frc consts -- 0.0456 0.0633 0.0519 IR Inten -- 1.5780 9.9334 1.6210 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.05 0.01 -0.01 0.08 0.09 -0.03 0.05 0.01 2 8 -0.04 -0.02 -0.02 0.12 0.04 0.05 0.02 0.01 0.01 3 6 0.03 0.00 0.01 -0.04 -0.02 -0.03 0.00 -0.01 -0.01 4 6 0.02 0.01 0.01 -0.02 -0.03 -0.02 -0.02 -0.01 -0.01 5 1 0.16 0.04 0.08 -0.36 -0.14 -0.20 -0.07 -0.04 -0.04 6 1 0.06 -0.02 -0.13 -0.10 0.03 0.28 -0.02 0.00 0.05 7 1 -0.07 0.00 0.10 0.20 -0.01 -0.26 0.04 -0.01 -0.05 8 1 0.13 0.05 0.07 -0.30 -0.15 -0.18 -0.04 -0.02 -0.02 9 1 -0.01 -0.08 0.07 0.05 0.21 -0.15 -0.01 -0.01 -0.04 10 1 0.00 0.08 -0.07 0.04 -0.23 0.20 -0.04 -0.02 0.02 11 8 -0.02 0.02 0.02 -0.03 0.03 0.06 -0.03 0.01 0.05 12 8 0.03 0.00 -0.02 0.01 0.00 -0.02 0.02 -0.02 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.01 14 6 0.01 0.01 0.01 -0.01 -0.01 -0.03 0.02 0.03 0.00 15 1 0.24 0.24 -0.27 0.11 0.08 -0.15 -0.01 0.02 0.03 16 1 0.05 0.08 0.41 0.01 0.02 0.14 0.04 0.01 -0.04 17 1 -0.25 -0.28 -0.14 -0.13 -0.13 -0.10 0.06 0.07 0.02 18 6 0.01 0.00 0.03 0.02 0.01 0.04 0.01 0.01 0.00 19 1 0.03 0.10 0.32 0.03 0.02 0.05 0.03 0.08 0.22 20 1 0.25 -0.15 -0.09 0.00 -0.03 0.08 0.19 -0.11 -0.09 21 1 -0.23 0.06 -0.13 0.04 0.04 0.06 -0.16 0.04 -0.11 22 6 -0.04 -0.02 -0.03 -0.04 -0.01 -0.04 -0.03 -0.01 -0.03 23 1 -0.10 0.08 -0.03 -0.10 0.17 -0.06 0.04 -0.53 0.10 24 1 -0.11 -0.11 -0.10 -0.14 -0.15 -0.14 0.26 0.34 0.17 25 1 0.05 -0.06 0.01 0.10 -0.05 0.06 -0.41 0.09 -0.36 13 14 15 A A A Frequencies -- 283.0534 352.5697 368.7608 Red. masses -- 3.1132 2.4261 2.7605 Frc consts -- 0.1470 0.1777 0.2212 IR Inten -- 1.9164 2.4665 2.5173 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.17 0.03 0.03 0.10 0.00 0.09 0.04 0.04 2 8 -0.04 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 5 1 0.10 0.07 0.07 -0.01 -0.01 -0.01 0.00 0.02 0.01 6 1 0.02 0.00 -0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 7 1 -0.07 0.01 0.11 0.01 -0.01 -0.01 -0.02 0.00 0.02 8 1 0.07 0.07 0.07 0.00 0.00 0.01 -0.01 0.01 0.01 9 1 -0.02 -0.03 0.04 -0.01 -0.02 0.00 0.01 0.03 -0.01 10 1 -0.01 0.09 -0.07 -0.01 0.01 -0.01 0.01 0.01 -0.01 11 8 0.16 -0.09 0.17 0.00 0.00 0.00 0.12 0.08 0.13 12 8 -0.04 -0.01 -0.01 0.13 -0.06 -0.07 0.02 0.09 -0.02 13 6 -0.02 0.03 -0.04 0.04 -0.01 -0.02 0.02 0.07 -0.02 14 6 -0.06 -0.03 -0.19 -0.08 -0.14 -0.02 -0.14 -0.09 0.06 15 1 -0.05 -0.23 -0.13 0.00 -0.28 -0.03 -0.17 -0.20 0.12 16 1 -0.10 -0.06 -0.40 -0.28 -0.06 -0.01 -0.37 0.01 0.06 17 1 -0.07 0.14 -0.20 -0.13 -0.27 -0.04 -0.06 -0.25 0.12 18 6 0.09 0.03 0.14 -0.16 0.09 0.08 -0.02 0.06 -0.14 19 1 0.16 0.12 0.12 -0.33 -0.06 0.24 -0.07 -0.01 -0.20 20 1 0.00 -0.12 0.28 -0.19 0.12 0.08 0.00 0.21 -0.22 21 1 0.22 0.11 0.22 -0.22 0.35 0.02 -0.08 -0.03 -0.17 22 6 -0.11 0.06 -0.10 0.10 0.12 0.02 0.00 -0.19 -0.02 23 1 -0.20 0.11 -0.06 0.24 0.09 -0.07 -0.04 -0.28 0.04 24 1 -0.09 0.05 -0.23 0.20 0.23 0.07 -0.12 -0.29 0.13 25 1 -0.14 0.07 -0.10 -0.01 0.20 0.14 0.16 -0.30 -0.22 16 17 18 A A A Frequencies -- 414.2435 432.8798 475.3184 Red. masses -- 2.3235 2.3453 2.9366 Frc consts -- 0.2349 0.2589 0.3909 IR Inten -- 1.0039 5.7682 8.7655 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.07 -0.01 0.02 -0.05 -0.03 0.01 0.14 -0.06 2 8 -0.01 0.01 0.01 -0.10 0.15 0.05 0.00 -0.01 0.00 3 6 0.01 0.00 -0.01 0.08 0.02 -0.17 -0.01 0.00 0.01 4 6 0.00 -0.01 0.01 -0.03 -0.13 0.13 0.00 0.01 0.00 5 1 0.00 -0.03 -0.01 0.15 -0.31 -0.05 -0.01 0.01 0.00 6 1 0.01 0.01 -0.02 0.15 0.09 -0.37 -0.01 0.00 0.02 7 1 0.03 0.00 -0.04 0.16 0.08 -0.35 -0.01 -0.01 0.02 8 1 0.01 -0.02 -0.01 0.16 -0.27 -0.12 -0.01 0.01 0.01 9 1 -0.01 -0.02 0.02 -0.08 -0.24 0.32 0.01 0.03 -0.01 10 1 -0.01 -0.02 0.03 -0.06 -0.24 0.31 0.01 0.01 -0.01 11 8 0.03 0.07 -0.01 0.03 -0.02 -0.01 -0.01 0.00 0.00 12 8 0.09 0.04 0.12 0.00 0.00 -0.01 0.18 -0.09 -0.10 13 6 0.06 -0.04 0.14 -0.01 0.01 -0.01 -0.13 0.07 0.07 14 6 0.08 -0.08 -0.09 -0.02 0.01 0.00 -0.12 0.11 -0.09 15 1 0.24 -0.24 -0.17 -0.03 0.00 0.01 0.03 -0.02 -0.17 16 1 0.10 -0.11 -0.22 -0.03 0.01 0.00 -0.08 0.07 -0.20 17 1 -0.10 0.08 -0.22 -0.01 0.00 0.01 -0.30 0.27 -0.21 18 6 -0.08 -0.05 -0.08 0.01 0.01 0.00 0.05 -0.04 -0.03 19 1 -0.19 -0.20 -0.15 0.03 0.03 0.00 0.22 0.12 -0.19 20 1 -0.02 0.20 -0.24 0.01 -0.01 0.01 0.12 -0.06 -0.07 21 1 -0.20 -0.18 -0.16 0.02 0.00 0.01 0.08 -0.32 0.00 22 6 -0.14 0.04 0.01 0.01 -0.01 0.01 -0.05 -0.02 0.19 23 1 -0.35 0.07 0.15 0.03 -0.02 0.00 0.13 -0.04 0.08 24 1 -0.07 0.07 -0.26 -0.01 -0.02 0.05 -0.11 -0.04 0.43 25 1 -0.26 0.08 -0.05 0.03 -0.02 0.00 0.07 -0.06 0.24 19 20 21 A A A Frequencies -- 547.3734 658.1930 774.0471 Red. masses -- 3.3540 1.0448 3.7759 Frc consts -- 0.5921 0.2667 1.3329 IR Inten -- 2.6960 81.4252 1.2098 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.07 0.12 0.30 -0.03 0.95 0.03 0.04 0.05 2 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 6 1 0.01 0.00 -0.02 -0.01 0.02 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 9 1 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 11 8 0.13 0.14 0.10 0.00 0.00 -0.04 0.00 0.03 -0.03 12 8 -0.01 0.11 -0.12 0.00 -0.01 0.00 0.09 -0.03 0.19 13 6 -0.12 -0.14 -0.08 0.00 0.00 0.00 0.02 0.01 0.03 14 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.19 0.19 -0.02 15 1 -0.13 0.29 0.04 0.01 -0.01 0.00 -0.15 0.10 -0.03 16 1 0.33 -0.10 0.07 -0.01 0.00 -0.01 -0.29 0.22 -0.07 17 1 0.16 0.13 0.08 -0.01 0.00 -0.01 -0.28 0.20 -0.07 18 6 -0.11 -0.23 0.03 0.01 0.01 0.00 -0.07 -0.18 0.05 19 1 -0.11 -0.24 0.03 0.01 0.01 -0.01 -0.08 -0.20 0.06 20 1 -0.12 -0.25 0.04 0.01 0.01 -0.01 -0.08 -0.21 0.07 21 1 -0.12 -0.23 0.03 0.00 0.00 0.00 -0.07 -0.20 0.06 22 6 0.00 0.02 0.02 -0.01 0.00 0.00 0.17 0.00 -0.22 23 1 0.26 0.08 -0.18 -0.01 -0.04 0.01 0.09 -0.04 -0.16 24 1 0.12 0.16 0.09 0.00 0.01 0.03 0.16 -0.04 -0.30 25 1 -0.11 0.14 0.32 -0.02 0.00 0.02 0.19 -0.04 -0.34 22 23 24 A A A Frequencies -- 911.6341 930.7864 940.2200 Red. masses -- 2.6784 1.5839 1.5468 Frc consts -- 1.3115 0.8085 0.8056 IR Inten -- 16.1996 0.1947 0.8702 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.07 -0.03 -0.01 -0.02 0.00 -0.01 0.00 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.03 0.08 -0.02 0.00 0.00 0.00 -0.01 -0.02 0.00 12 8 0.08 -0.06 0.21 -0.01 0.01 0.02 0.02 0.01 0.01 13 6 -0.11 -0.08 -0.14 -0.09 0.03 0.05 -0.01 -0.09 0.04 14 6 0.00 -0.05 -0.05 0.07 -0.05 0.09 -0.10 -0.01 -0.02 15 1 -0.18 0.17 0.01 0.35 -0.31 -0.05 -0.20 0.32 -0.05 16 1 0.13 -0.08 0.08 0.10 -0.12 -0.14 0.26 -0.14 0.06 17 1 0.17 -0.09 0.07 -0.20 0.13 -0.10 -0.03 0.22 0.02 18 6 -0.01 0.09 -0.12 -0.04 0.05 0.03 0.08 0.10 0.04 19 1 0.21 0.38 0.07 0.16 0.24 -0.15 -0.07 -0.10 -0.11 20 1 -0.12 -0.41 0.20 0.10 0.01 -0.07 0.15 0.49 -0.20 21 1 0.26 0.36 0.04 -0.04 -0.30 0.05 -0.12 -0.02 -0.09 22 6 -0.07 -0.03 0.00 -0.01 0.00 -0.14 0.01 -0.08 -0.04 23 1 0.14 0.00 -0.15 0.39 -0.04 -0.40 0.15 0.11 -0.20 24 1 -0.04 0.04 0.15 -0.02 0.05 0.23 0.21 0.11 -0.18 25 1 -0.08 0.02 0.21 0.16 -0.03 0.06 -0.20 0.10 0.30 25 26 27 A A A Frequencies -- 963.4185 974.2362 1043.7809 Red. masses -- 1.2039 3.7929 1.5279 Frc consts -- 0.6584 2.1211 0.9808 IR Inten -- 0.0222 48.5368 0.9044 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.02 0.00 -0.01 2 8 0.00 0.00 0.00 -0.11 0.21 0.06 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.03 -0.22 0.21 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.12 0.02 -0.26 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.03 -0.49 0.30 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.03 -0.12 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.04 -0.13 0.03 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.31 -0.11 -0.51 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.05 -0.07 -0.06 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.08 -0.07 -0.07 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.03 13 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.04 14 6 0.05 0.05 -0.04 0.00 0.00 0.00 0.03 0.09 0.01 15 1 -0.06 -0.12 0.10 -0.01 0.00 0.00 0.13 -0.23 0.04 16 1 -0.36 0.23 0.05 0.00 0.00 0.00 -0.35 0.22 -0.09 17 1 0.17 -0.34 0.06 0.00 0.00 0.00 -0.08 -0.12 -0.04 18 6 -0.06 0.02 0.03 0.00 0.00 -0.01 0.07 -0.05 -0.03 19 1 0.19 0.27 -0.17 0.00 0.00 0.01 -0.21 -0.33 0.15 20 1 0.11 -0.08 -0.06 -0.01 -0.02 0.01 -0.09 0.07 0.04 21 1 -0.02 -0.37 0.08 0.01 0.02 0.00 0.00 0.31 -0.09 22 6 0.01 -0.07 0.02 0.00 0.00 0.00 -0.11 -0.04 -0.02 23 1 -0.02 0.14 -0.04 0.00 0.00 0.00 0.27 0.02 -0.29 24 1 0.22 0.10 -0.28 0.00 0.01 0.01 -0.02 0.11 0.27 25 1 -0.27 0.12 0.26 0.01 0.00 0.01 -0.08 0.03 0.37 28 29 30 A A A Frequencies -- 1047.1183 1062.6891 1139.7546 Red. masses -- 2.7841 2.0653 1.5151 Frc consts -- 1.7985 1.3742 1.1596 IR Inten -- 1.4813 1.8953 24.2494 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.08 -0.06 0.00 -0.03 -0.05 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.08 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.12 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.10 0.07 5 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.43 -0.21 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.16 0.32 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.18 0.26 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 -0.14 -0.39 9 1 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.15 -0.14 0.28 10 1 0.01 0.00 0.00 -0.01 0.00 0.01 -0.07 -0.11 0.33 11 8 0.08 0.18 -0.01 0.04 0.12 -0.02 0.00 0.00 0.00 12 8 -0.13 -0.19 -0.05 -0.06 -0.16 0.04 0.00 0.00 0.00 13 6 0.03 -0.04 0.03 0.01 0.04 -0.02 0.00 0.00 0.00 14 6 -0.02 0.06 0.11 0.04 0.00 -0.09 0.00 0.00 0.00 15 1 0.32 -0.29 -0.05 -0.20 0.09 0.07 0.00 0.00 0.00 16 1 -0.11 0.04 -0.19 -0.12 0.11 0.13 0.00 0.00 0.00 17 1 -0.39 0.24 -0.15 0.31 -0.30 0.11 0.00 0.00 0.00 18 6 0.04 0.02 -0.06 0.05 -0.02 0.11 0.00 0.00 0.00 19 1 -0.02 -0.01 0.12 -0.13 -0.25 -0.09 0.00 0.00 0.00 20 1 -0.07 -0.04 0.07 0.13 0.39 -0.15 0.00 0.00 0.00 21 1 0.12 0.32 -0.02 -0.20 -0.22 -0.05 0.00 0.00 0.00 22 6 0.03 -0.08 0.03 -0.06 0.06 -0.03 0.00 0.00 0.00 23 1 -0.08 0.11 0.04 0.14 -0.10 -0.11 0.00 0.00 0.00 24 1 0.20 0.05 -0.30 -0.20 -0.02 0.37 0.00 0.00 0.00 25 1 -0.23 0.08 0.19 0.19 -0.07 -0.05 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1172.3543 1203.8444 1229.3574 Red. masses -- 1.2174 1.3549 4.0066 Frc consts -- 0.9858 1.1569 3.5677 IR Inten -- 0.0295 4.7121 99.2725 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.01 0.00 -0.01 0.00 -0.03 -0.06 -0.04 2 8 0.00 0.00 0.00 0.08 0.03 0.04 -0.10 -0.15 0.29 3 6 -0.08 -0.03 -0.04 -0.08 -0.03 -0.05 0.04 0.15 -0.18 4 6 0.08 0.03 0.04 -0.08 -0.03 -0.04 0.09 0.06 -0.21 5 1 0.19 0.07 0.10 0.17 0.09 0.08 -0.01 0.36 -0.25 6 1 0.07 0.44 -0.16 0.07 0.44 -0.13 -0.09 -0.01 0.24 7 1 0.14 -0.36 0.27 0.15 -0.36 0.27 -0.14 -0.01 0.19 8 1 -0.18 -0.07 -0.10 0.18 0.07 0.09 0.25 -0.09 -0.46 9 1 0.12 -0.14 -0.43 -0.12 0.16 0.43 -0.05 -0.22 0.13 10 1 -0.33 0.06 0.32 0.35 -0.07 -0.31 -0.01 -0.17 0.22 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 15 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 0.04 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.04 17 1 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.03 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.05 0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 -0.04 24 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 25 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 34 35 36 A A A Frequencies -- 1247.8361 1276.9552 1286.3783 Red. masses -- 2.6051 2.5394 1.6367 Frc consts -- 2.3900 2.4397 1.5957 IR Inten -- 52.7261 16.6849 8.5373 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.08 0.00 -0.01 0.01 -0.05 0.00 -0.01 0.01 2 8 0.01 0.01 -0.03 0.00 0.00 0.00 -0.06 0.11 0.04 3 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.07 -0.08 -0.08 4 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.05 -0.12 0.00 5 1 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.03 0.41 -0.25 6 1 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.04 -0.07 0.36 7 1 0.00 0.01 -0.02 0.00 0.00 0.00 -0.21 -0.12 0.26 8 1 -0.04 0.01 0.06 0.00 0.00 0.01 -0.24 0.09 0.40 9 1 0.01 0.02 -0.02 0.00 0.01 0.01 0.15 0.20 -0.23 10 1 -0.02 0.03 -0.01 0.00 0.00 0.00 -0.02 0.15 -0.29 11 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.04 -0.03 -0.05 -0.02 0.01 0.01 0.00 0.00 0.00 13 6 0.18 0.13 0.23 0.27 -0.11 -0.15 -0.01 -0.01 0.00 14 6 -0.05 -0.06 -0.08 -0.07 0.01 0.06 0.00 0.00 0.00 15 1 -0.25 0.30 -0.03 0.01 0.21 -0.10 0.00 -0.01 0.00 16 1 0.13 -0.05 0.22 -0.08 -0.02 -0.15 0.00 0.00 0.00 17 1 0.22 0.10 0.10 -0.27 0.33 -0.10 0.00 -0.01 0.00 18 6 -0.06 -0.03 -0.09 -0.10 0.04 0.05 0.00 0.00 0.00 19 1 0.04 0.13 0.20 0.12 0.20 -0.22 0.00 0.00 0.00 20 1 -0.13 -0.36 0.14 0.23 -0.15 -0.12 0.00 0.01 0.00 21 1 0.22 0.06 0.10 0.02 -0.33 0.14 0.00 0.00 0.00 22 6 -0.07 -0.05 -0.06 -0.07 0.04 0.01 0.00 0.00 0.00 23 1 0.24 0.05 -0.29 -0.09 -0.12 0.10 -0.01 0.00 0.01 24 1 0.11 0.18 0.14 -0.19 -0.02 0.39 0.00 -0.01 0.00 25 1 0.07 -0.03 0.23 0.05 0.02 0.21 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1301.4034 1393.5680 1398.8487 Red. masses -- 2.6458 1.3716 1.3863 Frc consts -- 2.6402 1.5695 1.5982 IR Inten -- 11.8213 20.5249 23.8975 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.07 -0.02 0.00 0.00 0.01 -0.01 -0.03 0.00 2 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.01 0.03 0.00 0.00 0.01 0.00 7 1 -0.01 0.00 0.01 -0.02 0.01 -0.01 -0.01 0.01 0.00 8 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.00 0.01 0.01 10 1 0.01 0.00 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 11 8 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 -0.03 0.05 0.00 0.00 0.01 0.00 0.00 -0.01 13 6 0.02 0.29 -0.18 0.05 0.00 -0.05 0.02 -0.07 0.03 14 6 -0.04 -0.08 0.05 -0.06 0.03 0.01 -0.08 0.09 -0.02 15 1 0.22 0.03 -0.18 0.17 -0.14 -0.11 0.18 -0.39 -0.04 16 1 0.32 -0.24 -0.07 0.20 -0.08 -0.03 0.37 -0.09 0.06 17 1 0.07 0.14 0.08 0.13 -0.10 0.12 0.20 -0.27 0.17 18 6 0.01 -0.04 0.04 -0.03 -0.03 0.02 0.03 0.11 -0.03 19 1 -0.21 -0.31 -0.01 0.09 0.09 -0.08 -0.28 -0.25 0.04 20 1 -0.05 -0.15 0.12 0.10 0.08 -0.13 -0.02 -0.36 0.22 21 1 -0.18 -0.28 -0.06 0.04 0.12 0.05 -0.04 -0.37 -0.03 22 6 0.01 -0.10 0.03 -0.09 0.01 0.12 0.00 0.02 -0.02 23 1 -0.15 0.25 0.02 0.45 0.03 -0.28 -0.02 -0.11 0.05 24 1 0.16 0.09 -0.02 0.13 0.12 -0.45 -0.06 -0.04 0.03 25 1 -0.31 0.10 0.23 0.19 -0.22 -0.38 0.04 0.02 0.07 40 41 42 A A A Frequencies -- 1419.0814 1466.1420 1468.5936 Red. masses -- 1.2502 1.1183 1.0461 Frc consts -- 1.4833 1.4164 1.3294 IR Inten -- 11.3938 1.5820 0.3169 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.04 0.01 0.05 0.19 0.00 0.01 0.02 0.01 2 8 0.00 0.00 0.00 -0.01 -0.02 0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.03 0.00 0.06 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.12 0.34 -0.14 -0.03 -0.01 -0.02 6 1 0.01 0.03 0.00 0.14 0.27 -0.23 0.01 -0.01 -0.03 7 1 -0.02 0.01 0.00 -0.08 0.20 -0.25 0.00 -0.01 0.02 8 1 0.01 0.00 0.00 0.25 -0.18 -0.30 0.01 -0.01 -0.01 9 1 0.00 -0.01 -0.02 0.06 0.03 -0.41 0.00 -0.02 -0.03 10 1 0.02 -0.01 0.00 0.26 0.08 -0.29 0.03 -0.01 -0.01 11 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.07 -0.05 0.01 0.00 0.00 0.00 0.02 0.02 -0.02 15 1 -0.20 0.30 0.09 0.00 0.01 0.00 -0.26 -0.18 0.28 16 1 -0.31 0.09 -0.06 0.00 0.00 -0.01 0.21 -0.03 0.14 17 1 -0.22 0.17 -0.18 0.00 -0.01 0.00 -0.26 -0.09 -0.18 18 6 0.04 0.09 -0.02 0.00 0.00 0.00 -0.02 0.01 0.02 19 1 -0.25 -0.25 0.01 0.02 0.02 0.02 -0.12 -0.15 -0.18 20 1 -0.06 -0.32 0.24 -0.04 0.02 0.02 0.29 -0.18 -0.14 21 1 -0.11 -0.33 -0.08 -0.03 -0.01 -0.02 0.14 0.14 0.10 22 6 -0.03 0.01 0.06 -0.01 0.00 -0.01 0.00 -0.04 0.00 23 1 0.24 0.00 -0.14 -0.04 -0.05 0.04 -0.16 0.39 -0.04 24 1 0.04 0.02 -0.25 0.05 0.06 0.00 0.17 0.22 0.25 25 1 0.07 -0.10 -0.21 0.09 -0.03 0.07 0.05 -0.10 -0.22 43 44 45 A A A Frequencies -- 1483.2892 1488.0027 1490.2017 Red. masses -- 1.0566 1.0443 1.0464 Frc consts -- 1.3696 1.3623 1.3691 IR Inten -- 5.1702 3.3672 1.6130 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.30 0.03 -0.03 -0.09 0.00 0.04 0.16 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.02 0.01 -0.04 -0.01 -0.02 0.01 0.01 0.01 4 6 0.00 0.00 0.01 0.02 0.01 0.02 -0.01 -0.01 0.00 5 1 0.08 0.13 0.02 0.46 0.20 0.24 -0.15 -0.05 -0.08 6 1 0.02 0.08 0.02 -0.12 -0.06 0.34 0.03 -0.04 -0.13 7 1 0.02 0.08 -0.16 0.22 0.07 -0.33 -0.02 -0.06 0.12 8 1 -0.03 -0.07 -0.11 -0.24 -0.12 -0.17 0.12 0.02 0.03 9 1 0.01 0.01 0.01 -0.04 -0.14 0.10 0.03 0.11 -0.04 10 1 -0.01 0.09 -0.10 0.03 0.15 -0.21 -0.04 -0.02 0.05 11 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 12 8 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 13 6 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 14 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 0.02 0.02 15 1 0.03 -0.06 -0.01 -0.06 0.06 0.04 -0.09 0.10 0.06 16 1 -0.05 0.05 0.16 0.07 -0.06 -0.16 0.10 -0.08 -0.24 17 1 0.06 0.15 0.02 -0.09 -0.17 -0.04 -0.13 -0.25 -0.06 18 6 -0.03 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 19 1 -0.15 -0.15 -0.02 0.03 0.07 0.17 -0.07 0.05 0.52 20 1 0.29 -0.09 -0.20 -0.11 0.11 0.03 -0.06 0.26 -0.10 21 1 0.26 0.08 0.18 0.01 -0.13 0.00 0.29 -0.30 0.19 22 6 0.03 0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 23 1 0.20 -0.05 -0.10 -0.05 0.09 0.00 0.08 0.12 -0.08 24 1 -0.29 -0.35 -0.06 0.06 0.08 0.06 -0.10 -0.10 0.05 25 1 -0.38 0.18 -0.06 0.05 -0.04 -0.05 -0.18 0.05 -0.14 46 47 48 A A A Frequencies -- 1492.4038 1496.6398 1497.9186 Red. masses -- 1.0882 1.0754 1.0879 Frc consts -- 1.4280 1.4193 1.4382 IR Inten -- 18.3015 6.7551 3.3503 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.68 -0.04 0.02 0.06 0.01 -0.02 -0.09 0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 3 6 -0.01 0.03 -0.03 0.00 0.02 0.00 -0.01 -0.02 0.05 4 6 0.00 -0.01 0.02 0.00 -0.01 0.01 0.03 -0.01 -0.03 5 1 0.13 -0.13 0.10 -0.06 0.04 -0.04 -0.17 0.40 -0.16 6 1 -0.10 -0.19 0.15 -0.02 -0.18 -0.12 0.07 -0.14 -0.39 7 1 0.11 -0.11 0.09 0.15 -0.11 0.05 0.27 -0.06 -0.15 8 1 0.03 -0.11 -0.16 -0.02 -0.08 -0.12 -0.15 0.03 0.06 9 1 0.02 0.09 0.00 0.01 0.06 0.02 -0.01 0.04 0.23 10 1 -0.04 0.14 -0.14 -0.05 0.12 -0.11 -0.19 0.05 0.05 11 8 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.04 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 0.00 -0.02 -0.05 0.03 0.03 -0.01 -0.02 14 6 0.00 -0.01 -0.02 -0.02 -0.01 0.01 0.00 0.01 -0.02 15 1 -0.04 -0.19 0.09 0.30 0.17 -0.31 -0.09 -0.18 0.12 16 1 0.02 0.06 0.31 -0.28 0.07 -0.12 0.09 0.02 0.22 17 1 -0.02 0.21 -0.04 0.32 0.10 0.21 -0.08 0.11 -0.07 18 6 0.00 0.00 0.00 0.00 0.02 0.00 0.02 -0.01 0.00 19 1 0.02 0.02 -0.02 -0.05 -0.05 -0.03 0.13 0.14 0.01 20 1 -0.03 -0.01 0.03 0.05 -0.07 0.00 -0.23 0.08 0.15 21 1 -0.04 -0.01 -0.03 0.03 0.00 0.01 -0.21 -0.07 -0.14 22 6 0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 0.02 23 1 0.11 -0.04 -0.05 -0.10 0.40 -0.07 0.06 0.10 -0.07 24 1 -0.11 -0.13 -0.05 0.06 0.10 0.27 -0.06 -0.06 0.04 25 1 -0.12 0.05 -0.03 -0.06 -0.05 -0.30 -0.12 0.02 -0.12 49 50 51 A A A Frequencies -- 1500.7746 1502.2234 1504.2405 Red. masses -- 1.0509 1.0878 1.0764 Frc consts -- 1.3945 1.4463 1.4350 IR Inten -- 12.0285 11.0116 10.9976 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.17 0.02 0.10 0.38 -0.03 0.07 0.25 -0.01 2 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 3 6 -0.02 0.01 -0.01 -0.02 -0.02 0.03 0.00 -0.05 0.01 4 6 -0.04 -0.02 0.00 0.01 -0.01 -0.04 0.00 0.03 -0.04 5 1 0.25 0.10 0.13 0.08 0.35 -0.01 0.10 0.08 0.04 6 1 -0.09 -0.13 0.16 0.00 -0.13 -0.12 0.06 0.29 0.14 7 1 0.19 -0.03 -0.14 0.28 -0.02 -0.23 -0.19 0.20 -0.19 8 1 0.57 0.12 0.15 -0.01 0.13 0.19 -0.12 0.20 0.30 9 1 0.12 0.38 -0.32 0.00 0.05 0.13 -0.07 -0.33 -0.03 10 1 -0.04 -0.18 0.24 -0.12 -0.10 0.19 0.23 -0.30 0.22 11 8 -0.01 0.01 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 12 8 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 13 6 0.01 -0.01 0.00 -0.03 0.02 0.01 0.00 -0.02 0.00 14 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.01 15 1 0.00 -0.04 0.01 0.03 0.14 -0.06 0.08 -0.09 -0.05 16 1 0.00 0.01 0.06 -0.05 -0.02 -0.17 -0.08 0.07 0.18 17 1 0.01 0.05 0.00 0.03 -0.09 0.03 0.10 0.19 0.05 18 6 0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.01 -0.01 19 1 0.04 0.04 -0.02 -0.14 -0.16 -0.06 0.01 0.04 0.12 20 1 -0.07 0.01 0.05 0.26 -0.12 -0.15 -0.06 0.07 0.02 21 1 -0.08 -0.01 -0.05 0.20 0.10 0.13 0.02 -0.09 0.01 22 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 23 1 0.00 0.10 -0.03 -0.03 -0.21 0.08 -0.01 0.20 -0.06 24 1 -0.01 -0.01 0.06 0.06 0.05 -0.14 -0.03 -0.02 0.14 25 1 -0.06 0.01 -0.07 0.15 -0.03 0.18 -0.11 0.01 -0.17 52 53 54 A A A Frequencies -- 1518.6570 1525.3763 3020.9173 Red. masses -- 1.0616 1.0675 1.0347 Frc consts -- 1.4425 1.4635 5.5636 IR Inten -- 16.3587 5.9226 29.9068 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.13 0.01 -0.04 -0.16 0.00 0.00 0.00 0.00 2 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 4 6 -0.02 0.03 0.02 0.01 -0.01 0.00 0.01 -0.02 -0.02 5 1 -0.04 0.05 -0.04 0.00 -0.01 0.00 -0.12 0.05 0.19 6 1 -0.09 -0.40 -0.12 0.00 0.00 0.00 0.48 -0.12 0.12 7 1 0.31 -0.26 0.15 0.00 0.00 0.00 -0.26 -0.42 -0.28 8 1 -0.08 0.04 0.07 0.02 -0.03 -0.05 0.01 -0.16 0.09 9 1 -0.05 -0.41 -0.32 0.02 0.11 0.07 -0.37 0.08 -0.07 10 1 0.48 -0.19 -0.08 -0.12 0.07 -0.01 0.19 0.31 0.22 11 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 13 6 0.00 0.01 -0.01 -0.03 -0.01 -0.05 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 15 1 -0.01 -0.04 0.02 0.07 -0.20 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.07 -0.11 0.11 0.37 0.00 0.00 0.00 17 1 0.00 0.05 -0.01 0.08 0.36 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 19 1 -0.02 -0.01 0.06 -0.10 -0.02 0.35 0.00 0.00 0.00 20 1 0.02 0.02 -0.03 0.03 0.18 -0.12 0.00 0.00 0.00 21 1 0.05 -0.03 0.03 0.25 -0.22 0.16 0.00 0.00 0.00 22 6 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 23 1 0.02 -0.09 0.02 -0.14 -0.08 0.12 0.00 0.00 0.00 24 1 -0.02 -0.02 -0.05 0.21 0.23 -0.07 0.01 -0.01 0.00 25 1 0.02 0.01 0.06 0.31 -0.13 0.12 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3027.1131 3061.2537 3064.9025 Red. masses -- 1.0361 1.0347 1.0345 Frc consts -- 5.5939 5.7129 5.7255 IR Inten -- 48.4502 19.5615 16.5251 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.09 0.03 0.14 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.36 -0.09 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.19 -0.32 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.21 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.49 -0.10 0.09 0.03 -0.01 0.00 0.00 0.00 0.00 10 1 -0.24 -0.41 -0.30 0.01 0.01 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 15 1 0.00 0.00 0.00 0.08 0.04 0.10 0.20 0.09 0.26 16 1 0.00 0.00 0.00 -0.04 -0.08 0.02 -0.10 -0.21 0.05 17 1 0.00 0.00 0.00 0.06 0.00 -0.10 0.16 -0.01 -0.26 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.01 19 1 0.00 0.00 0.00 -0.14 0.12 -0.03 0.39 -0.33 0.07 20 1 0.00 0.00 0.00 0.10 0.05 0.13 -0.28 -0.15 -0.36 21 1 0.00 0.00 0.00 0.09 -0.01 -0.13 -0.25 0.03 0.38 22 6 0.00 0.00 0.00 -0.03 0.01 0.04 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.30 -0.14 -0.41 -0.05 -0.03 -0.07 24 1 -0.01 0.00 0.00 0.43 -0.40 0.09 0.07 -0.07 0.02 25 1 0.00 0.00 0.00 0.19 0.43 -0.09 0.03 0.08 -0.02 58 59 60 A A A Frequencies -- 3070.1288 3076.1876 3081.1632 Red. masses -- 1.0359 1.1033 1.1053 Frc consts -- 5.7530 6.1514 6.1825 IR Inten -- 11.9853 92.1972 0.9623 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.05 -0.02 -0.03 -0.06 -0.02 -0.03 4 6 0.00 0.00 0.00 -0.06 -0.02 -0.03 0.06 0.02 0.03 5 1 0.00 0.00 0.00 -0.03 0.00 0.02 -0.03 0.00 0.02 6 1 0.02 -0.01 0.00 0.48 -0.13 0.11 0.50 -0.13 0.11 7 1 0.01 0.01 0.01 0.19 0.35 0.23 0.20 0.36 0.24 8 1 0.00 0.00 0.00 -0.01 0.01 -0.02 0.02 -0.01 0.02 9 1 0.00 0.00 0.00 0.51 -0.12 0.09 -0.49 0.12 -0.09 10 1 0.00 0.00 0.00 0.19 0.36 0.25 -0.19 -0.35 -0.24 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.32 0.15 0.41 -0.01 0.00 -0.01 0.00 0.00 0.00 16 1 -0.15 -0.35 0.08 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.26 -0.02 -0.43 -0.01 0.00 0.01 0.00 0.00 0.01 18 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.21 0.18 -0.04 0.01 -0.01 0.00 0.00 0.00 0.00 20 1 0.14 0.08 0.18 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.13 -0.02 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.10 0.05 0.13 0.01 0.01 0.02 -0.01 -0.01 -0.02 24 1 -0.15 0.14 -0.03 0.00 0.00 0.00 0.01 -0.01 0.00 25 1 -0.07 -0.15 0.03 0.00 -0.01 0.00 0.01 0.02 0.00 61 62 63 A A A Frequencies -- 3133.7201 3138.5333 3141.3870 Red. masses -- 1.1022 1.1024 1.1022 Frc consts -- 6.3773 6.3982 6.4083 IR Inten -- 7.0784 6.7674 33.1700 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 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 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.02 0.01 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 -0.02 0.01 0.03 0.08 0.00 0.01 0.02 15 1 0.09 0.04 0.11 -0.38 -0.17 -0.47 -0.11 -0.05 -0.13 16 1 0.02 0.04 -0.01 -0.05 -0.11 0.04 -0.01 -0.01 0.01 17 1 -0.08 0.00 0.12 0.33 -0.02 -0.50 0.09 -0.01 -0.13 18 6 -0.03 0.01 -0.01 -0.03 0.00 -0.03 0.08 -0.03 0.00 19 1 0.19 -0.17 0.04 0.18 -0.16 0.03 -0.51 0.44 -0.10 20 1 0.11 0.07 0.15 0.20 0.12 0.26 -0.21 -0.14 -0.29 21 1 0.04 0.00 -0.08 -0.05 0.01 0.07 -0.20 0.02 0.34 22 6 0.06 -0.02 0.05 0.00 -0.02 0.00 0.02 -0.03 0.02 23 1 -0.36 -0.19 -0.52 0.01 0.00 0.02 -0.11 -0.06 -0.15 24 1 -0.45 0.43 -0.08 -0.07 0.06 -0.01 -0.23 0.21 -0.04 25 1 0.04 0.05 0.00 0.06 0.13 -0.03 0.08 0.16 -0.03 64 65 66 A A A Frequencies -- 3143.6374 3148.4641 3153.6158 Red. masses -- 1.1022 1.1025 1.0995 Frc consts -- 6.4177 6.4391 6.4428 IR Inten -- 10.4454 23.1465 14.3999 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.08 0.03 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.03 -0.02 0.00 0.00 0.00 -0.07 0.82 -0.48 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.21 0.03 -0.04 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.13 0.11 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.02 0.00 0.01 0.03 0.00 0.00 0.00 15 1 -0.05 -0.02 -0.06 -0.14 -0.06 -0.17 0.00 0.00 0.00 16 1 0.03 0.07 -0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 17 1 0.07 -0.01 -0.12 0.12 -0.01 -0.17 0.00 0.00 0.00 18 6 0.01 -0.01 -0.02 -0.01 0.02 0.08 0.00 0.00 0.00 19 1 -0.07 0.06 -0.02 0.05 -0.04 0.03 -0.01 0.00 0.00 20 1 0.05 0.03 0.06 -0.36 -0.20 -0.44 0.00 0.00 -0.01 21 1 -0.11 0.01 0.18 0.39 -0.04 -0.58 0.00 0.00 0.00 22 6 0.03 0.08 0.01 0.01 0.01 0.01 0.00 0.00 0.00 23 1 -0.23 -0.10 -0.33 -0.08 -0.04 -0.12 0.00 0.00 0.00 24 1 0.21 -0.17 0.04 -0.01 0.02 0.00 -0.02 0.02 0.00 25 1 -0.33 -0.71 0.16 -0.05 -0.11 0.03 0.01 0.03 -0.01 67 68 69 A A A Frequencies -- 3158.5770 3166.9200 3622.1343 Red. masses -- 1.1017 1.0991 1.0688 Frc consts -- 6.4758 6.4950 8.2619 IR Inten -- 12.5016 6.1357 521.8205 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.93 -0.22 -0.29 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.05 -0.03 -0.07 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.50 0.19 0.80 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.20 0.04 -0.06 0.01 -0.01 0.00 7 1 0.00 0.00 0.00 0.09 0.12 0.08 0.00 -0.01 0.00 8 1 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 0.02 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.06 -0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.14 0.06 0.19 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.33 0.79 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.21 -0.03 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.03 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.04 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Molecular mass: 136.10994 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 748.396452206.570192242.49314 X 0.99999 -0.00440 0.00302 Y 0.00529 0.89083 -0.45431 Z -0.00069 0.45432 0.89084 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11573 0.03925 0.03862 Rotational constants (GHZ): 2.41148 0.81789 0.80479 Zero-point vibrational energy 584994.3 (Joules/Mol) 139.81698 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.64 70.63 104.73 132.79 152.64 (Kelvin) 185.18 261.76 287.03 335.54 373.24 383.64 400.07 407.25 507.27 530.56 596.00 622.82 683.88 787.55 946.99 1113.68 1311.64 1339.19 1352.77 1386.14 1401.71 1501.77 1506.57 1528.97 1639.85 1686.75 1732.06 1768.77 1795.36 1837.25 1850.81 1872.43 2005.03 2012.63 2041.74 2109.45 2112.98 2134.12 2140.90 2144.07 2147.23 2153.33 2155.17 2159.28 2161.36 2164.26 2185.01 2194.67 4346.42 4355.34 4404.46 4409.71 4417.23 4425.94 4433.10 4508.72 4515.64 4519.75 4522.99 4529.93 4537.34 4544.48 4556.49 5211.44 Zero-point correction= 0.222813 (Hartree/Particle) Thermal correction to Energy= 0.236215 Thermal correction to Enthalpy= 0.237159 Thermal correction to Gibbs Free Energy= 0.182932 Sum of electronic and zero-point Energies= -463.593510 Sum of electronic and thermal Energies= -463.580107 Sum of electronic and thermal Enthalpies= -463.579163 Sum of electronic and thermal Free Energies= -463.633390 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.227 46.102 114.130 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.637 Rotational 0.889 2.981 29.694 Vibrational 146.450 40.140 43.798 Vibration 1 0.595 1.980 5.123 Vibration 2 0.595 1.978 4.854 Vibration 3 0.599 1.967 4.076 Vibration 4 0.602 1.955 3.611 Vibration 5 0.605 1.944 3.339 Vibration 6 0.611 1.925 2.965 Vibration 7 0.630 1.864 2.308 Vibration 8 0.638 1.841 2.138 Vibration 9 0.654 1.790 1.854 Vibration 10 0.668 1.747 1.666 Vibration 11 0.672 1.734 1.618 Vibration 12 0.679 1.714 1.546 Vibration 13 0.682 1.705 1.515 Vibration 14 0.729 1.570 1.155 Vibration 15 0.741 1.536 1.085 Vibration 16 0.778 1.439 0.912 Vibration 17 0.794 1.399 0.849 Vibration 18 0.832 1.305 0.723 Vibration 19 0.903 1.145 0.550 Q Log10(Q) Ln(Q) Total Bot 0.719570D-84 -84.142927 -193.746250 Total V=0 0.220553D+19 18.343512 42.237498 Vib (Bot) 0.167358D-97 -97.776354 -225.138375 Vib (Bot) 1 0.482823D+01 0.683788 1.574481 Vib (Bot) 2 0.421172D+01 0.624459 1.437871 Vib (Bot) 3 0.283225D+01 0.452132 1.041072 Vib (Bot) 4 0.222675D+01 0.347671 0.800541 Vib (Bot) 5 0.193209D+01 0.286027 0.658601 Vib (Bot) 6 0.158445D+01 0.199879 0.460239 Vib (Bot) 7 0.110323D+01 0.042667 0.098244 Vib (Bot) 8 0.999672D+00 -0.000142 -0.000328 Vib (Bot) 9 0.843339D+00 -0.073998 -0.170386 Vib (Bot) 10 0.748951D+00 -0.125547 -0.289082 Vib (Bot) 11 0.726037D+00 -0.139041 -0.320154 Vib (Bot) 12 0.692143D+00 -0.159804 -0.367963 Vib (Bot) 13 0.678143D+00 -0.168678 -0.388397 Vib (Bot) 14 0.522425D+00 -0.281976 -0.649274 Vib (Bot) 15 0.494122D+00 -0.306166 -0.704973 Vib (Bot) 16 0.425737D+00 -0.370858 -0.853933 Vib (Bot) 17 0.401605D+00 -0.396201 -0.912286 Vib (Bot) 18 0.353272D+00 -0.451891 -1.040517 Vib (Bot) 19 0.287423D+00 -0.541478 -1.246799 Vib (V=0) 0.512962D+05 4.710085 10.845373 Vib (V=0) 1 0.535405D+01 0.728683 1.677854 Vib (V=0) 2 0.474129D+01 0.675897 1.556310 Vib (V=0) 3 0.337605D+01 0.528409 1.216706 Vib (V=0) 4 0.278219D+01 0.444387 1.023239 Vib (V=0) 5 0.249574D+01 0.397199 0.914584 Vib (V=0) 6 0.216147D+01 0.334750 0.770790 Vib (V=0) 7 0.171125D+01 0.233313 0.537222 Vib (V=0) 8 0.161774D+01 0.208909 0.481031 Vib (V=0) 9 0.148042D+01 0.170385 0.392325 Vib (V=0) 10 0.140051D+01 0.146288 0.336840 Vib (V=0) 11 0.138155D+01 0.140367 0.323206 Vib (V=0) 12 0.135385D+01 0.131571 0.302953 Vib (V=0) 13 0.134254D+01 0.127928 0.294565 Vib (V=0) 14 0.122314D+01 0.087475 0.201419 Vib (V=0) 15 0.120296D+01 0.080252 0.184788 Vib (V=0) 16 0.115670D+01 0.063220 0.145569 Vib (V=0) 17 0.114132D+01 0.057406 0.132182 Vib (V=0) 18 0.111221D+01 0.046187 0.106349 Vib (V=0) 19 0.107673D+01 0.032105 0.073924 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.624151D+08 7.795290 17.949319 Rotational 0.688869D+06 5.838137 13.442807 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000334 -0.000001212 -0.000000065 2 8 0.000000464 -0.000000595 -0.000001253 3 6 0.000000439 -0.000000752 -0.000002056 4 6 -0.000000362 -0.000000071 -0.000001427 5 1 0.000000802 -0.000001236 -0.000001578 6 1 0.000000357 -0.000001019 -0.000002776 7 1 -0.000000309 -0.000000394 -0.000002012 8 1 -0.000000290 -0.000000049 -0.000000833 9 1 -0.000000386 -0.000000297 -0.000002258 10 1 -0.000000926 0.000000417 -0.000001483 11 8 0.000001585 -0.000000007 0.000001304 12 8 0.000001031 -0.000000673 0.000000191 13 6 -0.000000209 0.000000299 0.000000726 14 6 0.000000671 0.000000254 0.000002097 15 1 -0.000000083 0.000000777 0.000002595 16 1 0.000000560 0.000000064 0.000002395 17 1 0.000000838 -0.000000154 0.000002424 18 6 -0.000000380 0.000000537 0.000000319 19 1 -0.000000201 0.000000108 -0.000000385 20 1 -0.000000884 0.000000898 0.000000785 21 1 0.000000054 -0.000000079 0.000000982 22 6 -0.000000741 0.000000868 0.000000654 23 1 -0.000001153 0.000001247 0.000001053 24 1 -0.000000778 0.000000548 -0.000000266 25 1 -0.000000433 0.000000518 0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002776 RMS 0.000001041 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000726 RMS 0.000000128 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 --- 0.00053 0.00128 0.00150 0.00245 0.00298 Eigenvalues --- 0.00335 0.00617 0.00784 0.01260 0.01509 Eigenvalues --- 0.03462 0.04021 0.04239 0.04381 0.04408 Eigenvalues --- 0.04510 0.04543 0.04572 0.04650 0.06232 Eigenvalues --- 0.06288 0.06364 0.06397 0.06569 0.06638 Eigenvalues --- 0.08152 0.11997 0.12080 0.12389 0.12636 Eigenvalues --- 0.12924 0.13058 0.13883 0.14038 0.14408 Eigenvalues --- 0.14853 0.15028 0.15625 0.18036 0.18114 Eigenvalues --- 0.18571 0.18689 0.19228 0.20111 0.26071 Eigenvalues --- 0.27611 0.28909 0.29796 0.32235 0.32843 Eigenvalues --- 0.32859 0.33155 0.33288 0.34149 0.34235 Eigenvalues --- 0.34288 0.34365 0.34494 0.34533 0.34913 Eigenvalues --- 0.34992 0.35040 0.35206 0.35321 0.36808 Eigenvalues --- 0.40315 0.41201 0.48766 0.50835 Angle between quadratic step and forces= 82.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44605 0.00000 0.00000 0.00000 0.00000 3.44605 R2 1.84158 0.00000 0.00000 0.00000 0.00000 1.84158 R3 2.66790 0.00000 0.00000 0.00000 0.00000 2.66790 R4 2.65963 0.00000 0.00000 0.00000 0.00000 2.65963 R5 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R6 2.06739 0.00000 0.00000 0.00000 0.00000 2.06739 R7 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R8 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R9 2.06751 0.00000 0.00000 0.00000 0.00000 2.06751 R10 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R11 2.68559 0.00000 0.00000 0.00000 0.00000 2.68559 R12 2.71154 0.00000 0.00000 0.00000 0.00000 2.71154 R13 2.87489 0.00000 0.00000 0.00000 0.00000 2.87489 R14 2.87421 0.00000 0.00000 0.00000 0.00000 2.87421 R15 2.87777 0.00000 0.00000 0.00000 0.00000 2.87777 R16 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R17 2.05561 0.00000 0.00000 0.00000 0.00000 2.05562 R18 2.05909 0.00000 0.00000 0.00000 0.00000 2.05909 R19 2.05999 0.00000 0.00000 0.00000 0.00000 2.05998 R20 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R21 2.05826 0.00000 0.00000 0.00000 0.00000 2.05826 R22 2.06000 0.00000 0.00000 0.00000 0.00000 2.06000 R23 2.06180 0.00000 0.00000 0.00000 0.00000 2.06180 R24 2.05875 0.00000 0.00000 0.00000 0.00000 2.05875 A1 2.83450 0.00000 0.00000 -0.00001 -0.00001 2.83450 A2 1.88014 0.00000 0.00000 0.00001 0.00001 1.88014 A3 2.27511 0.00000 0.00000 -0.00001 -0.00001 2.27510 A4 1.96612 0.00000 0.00000 0.00000 0.00000 1.96612 A5 1.87615 0.00000 0.00000 0.00000 0.00000 1.87615 A6 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A7 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A8 1.92249 0.00000 0.00000 0.00000 0.00000 1.92249 A9 1.90035 0.00000 0.00000 0.00000 0.00000 1.90035 A10 1.90595 0.00000 0.00000 0.00000 0.00000 1.90595 A11 1.88069 0.00000 0.00000 0.00000 0.00000 1.88069 A12 1.93110 0.00000 0.00000 0.00000 0.00000 1.93110 A13 1.93594 0.00000 0.00000 0.00000 0.00000 1.93594 A14 1.90845 0.00000 0.00000 0.00000 0.00000 1.90845 A15 1.90721 0.00000 0.00000 0.00000 0.00000 1.90721 A16 1.90016 0.00000 0.00000 0.00000 0.00000 1.90016 A17 1.76134 0.00000 0.00000 0.00000 0.00000 1.76135 A18 1.91542 0.00000 0.00000 0.00000 0.00000 1.91541 A19 1.92223 0.00000 0.00000 0.00000 0.00000 1.92223 A20 1.78966 0.00000 0.00000 0.00000 0.00000 1.78966 A21 1.92310 0.00000 0.00000 0.00000 0.00000 1.92310 A22 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A23 1.94670 0.00000 0.00000 0.00000 0.00000 1.94669 A24 1.93565 0.00000 0.00000 0.00000 0.00000 1.93565 A25 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A26 1.92861 0.00000 0.00000 0.00000 0.00000 1.92861 A27 1.91892 0.00000 0.00000 0.00000 0.00000 1.91892 A28 1.89960 0.00000 0.00000 0.00000 0.00000 1.89960 A29 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A30 1.89646 0.00000 0.00000 0.00000 0.00000 1.89646 A31 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A32 1.91746 0.00000 0.00000 0.00000 0.00000 1.91746 A33 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A34 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A35 1.89705 0.00000 0.00000 0.00000 0.00000 1.89705 A36 1.89936 0.00000 0.00000 0.00000 0.00000 1.89936 A37 1.92283 0.00000 0.00000 0.00000 0.00000 1.92283 A38 1.92070 0.00000 0.00000 0.00000 0.00000 1.92070 A39 1.93275 0.00000 0.00000 0.00000 0.00000 1.93275 A40 1.89522 0.00000 0.00000 0.00000 0.00000 1.89522 A41 1.89099 0.00000 0.00000 0.00000 0.00000 1.89099 A42 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 D1 0.40278 0.00000 0.00000 0.00004 0.00004 0.40282 D2 -2.09880 0.00000 0.00000 0.00005 0.00005 -2.09876 D3 0.20299 0.00000 0.00000 -0.00006 -0.00006 0.20293 D4 0.48840 0.00000 0.00000 0.00001 0.00001 0.48840 D5 2.58630 0.00000 0.00000 0.00001 0.00001 2.58631 D6 -1.58449 0.00000 0.00000 0.00001 0.00001 -1.58448 D7 3.11430 0.00000 0.00000 0.00000 0.00000 3.11430 D8 -1.07098 0.00000 0.00000 0.00000 0.00000 -1.07098 D9 1.04141 0.00000 0.00000 0.00000 0.00000 1.04141 D10 -0.64644 0.00000 0.00000 0.00000 0.00000 -0.64644 D11 -2.73202 0.00000 0.00000 0.00000 0.00000 -2.73203 D12 1.44045 0.00000 0.00000 0.00000 0.00000 1.44045 D13 -3.12387 0.00000 0.00000 0.00000 0.00000 -3.12387 D14 1.07373 0.00000 0.00000 0.00000 0.00000 1.07373 D15 -1.03698 0.00000 0.00000 0.00000 0.00000 -1.03698 D16 1.75053 0.00000 0.00000 0.00002 0.00002 1.75054 D17 1.03192 0.00000 0.00000 0.00000 0.00000 1.03192 D18 3.09880 0.00000 0.00000 0.00000 0.00000 3.09881 D19 -1.12291 0.00000 0.00000 0.00000 0.00000 -1.12290 D20 3.05799 0.00000 0.00000 0.00000 0.00000 3.05800 D21 -1.12688 0.00000 0.00000 0.00000 0.00000 -1.12688 D22 0.96643 0.00000 0.00000 0.00000 0.00000 0.96644 D23 1.08636 0.00000 0.00000 0.00000 0.00000 1.08636 D24 -3.09851 0.00000 0.00000 0.00000 0.00000 -3.09851 D25 -1.00520 0.00000 0.00000 0.00000 0.00000 -1.00519 D26 -1.08418 0.00000 0.00000 0.00000 0.00000 -1.08418 D27 1.01413 0.00000 0.00000 0.00000 0.00000 1.01414 D28 3.10744 0.00000 0.00000 0.00000 0.00000 3.10745 D29 1.04318 0.00000 0.00000 0.00001 0.00001 1.04319 D30 3.13617 0.00000 0.00000 0.00001 0.00001 3.13617 D31 -1.05364 0.00000 0.00000 0.00001 0.00001 -1.05363 D32 3.09702 0.00000 0.00000 0.00000 0.00000 3.09702 D33 -1.09318 0.00000 0.00000 0.00000 0.00000 -1.09318 D34 1.00020 0.00000 0.00000 0.00000 0.00000 1.00020 D35 -1.00939 0.00000 0.00000 0.00000 0.00000 -1.00939 D36 1.08359 0.00000 0.00000 0.00000 0.00000 1.08360 D37 -3.10621 0.00000 0.00000 0.00000 0.00000 -3.10621 D38 -3.08620 0.00000 0.00000 0.00000 0.00000 -3.08621 D39 -0.99695 0.00000 0.00000 0.00000 0.00000 -0.99696 D40 1.10532 0.00000 0.00000 0.00000 0.00000 1.10532 D41 1.05647 0.00000 0.00000 0.00000 0.00000 1.05646 D42 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D43 -1.03520 0.00000 0.00000 0.00000 0.00000 -1.03520 D44 -1.11689 0.00000 0.00000 0.00000 0.00000 -1.11689 D45 0.97236 0.00000 0.00000 0.00000 0.00000 0.97236 D46 3.07463 0.00000 0.00000 0.00000 0.00000 3.07463 Item Value Threshold Converged? 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IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 1 days 11 hours 34 minutes 53.6 seconds. File lengths (MBytes): RWF= 840 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 2 04:30:47 2015.