Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9105087/Gau-26910.inp" -scrdir="/scratch/9105087/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 26941. 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 8-Mar-2018 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=c5t-oh-avtz-15-p011.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 2.2661 0.35013 -1.59884 6 2.22665 -0.5258 -0.94469 1 2.16094 -1.42492 -1.5698 1 3.15832 -0.57048 -0.37033 6 1.0258 -0.43282 0.00182 6 -0.30539 -0.44585 -0.81078 1 -0.41757 -1.45029 -1.23647 1 -0.1925 0.24454 -1.66167 6 -1.5432 -0.09565 -0.04669 6 -2.7993 -0.90477 -0.10053 1 -2.57372 -1.97477 -0.04483 1 -3.36964 -0.73222 -1.03326 1 -3.47361 -0.66896 0.73586 6 1.04958 -1.54924 1.05186 1 1.05439 -2.52791 0.55809 1 0.17334 -1.4888 1.70571 1 1.95056 -1.47092 1.66927 8 1.12818 0.75278 0.82283 8 1.0412 1.94287 -0.00823 1 0.07953 2.12069 0.0646 8 -1.70401 1.28427 0.08753 1 -2.46388 1.47935 0.65862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 estimate D2E/DX2 ! ! R2 R(2,3) 1.097 estimate D2E/DX2 ! ! R3 R(2,4) 1.0954 estimate D2E/DX2 ! ! R4 R(2,5) 1.5318 estimate D2E/DX2 ! ! R5 R(5,6) 1.5597 estimate D2E/DX2 ! ! R6 R(5,14) 1.5328 estimate D2E/DX2 ! ! R7 R(5,18) 1.4458 estimate D2E/DX2 ! ! R8 R(6,7) 1.0967 estimate D2E/DX2 ! ! R9 R(6,8) 1.1015 estimate D2E/DX2 ! ! R10 R(6,9) 1.4962 estimate D2E/DX2 ! ! R11 R(9,10) 1.4951 estimate D2E/DX2 ! ! R12 R(9,21) 1.3957 estimate D2E/DX2 ! ! R13 R(10,11) 1.0949 estimate D2E/DX2 ! ! R14 R(10,12) 1.1068 estimate D2E/DX2 ! ! R15 R(10,13) 1.0999 estimate D2E/DX2 ! ! R16 R(14,15) 1.0962 estimate D2E/DX2 ! ! R17 R(14,16) 1.095 estimate D2E/DX2 ! ! R18 R(14,17) 1.095 estimate D2E/DX2 ! ! R19 R(18,19) 1.4541 estimate D2E/DX2 ! ! R20 R(19,20) 0.9807 estimate D2E/DX2 ! ! R21 R(21,22) 0.9704 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5224 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3929 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.4357 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4379 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.7856 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1969 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.2827 estimate D2E/DX2 ! ! A8 A(2,5,14) 111.5253 estimate D2E/DX2 ! ! A9 A(2,5,18) 110.1907 estimate D2E/DX2 ! ! A10 A(6,5,14) 111.3502 estimate D2E/DX2 ! ! A11 A(6,5,18) 111.2941 estimate D2E/DX2 ! ! A12 A(14,5,18) 101.9564 estimate D2E/DX2 ! ! A13 A(5,6,7) 107.2894 estimate D2E/DX2 ! ! A14 A(5,6,8) 108.044 estimate D2E/DX2 ! ! A15 A(5,6,9) 115.9817 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.5394 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.1459 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4247 estimate D2E/DX2 ! ! A19 A(6,9,10) 123.3662 estimate D2E/DX2 ! ! A20 A(6,9,21) 112.0764 estimate D2E/DX2 ! ! A21 A(10,9,21) 116.213 estimate D2E/DX2 ! ! A22 A(9,10,11) 110.7278 estimate D2E/DX2 ! ! A23 A(9,10,12) 112.2652 estimate D2E/DX2 ! ! A24 A(9,10,13) 111.8169 estimate D2E/DX2 ! ! A25 A(11,10,12) 107.5406 estimate D2E/DX2 ! ! A26 A(11,10,13) 107.2848 estimate D2E/DX2 ! ! A27 A(12,10,13) 106.9469 estimate D2E/DX2 ! ! A28 A(5,14,15) 109.9841 estimate D2E/DX2 ! ! A29 A(5,14,16) 110.8822 estimate D2E/DX2 ! ! A30 A(5,14,17) 110.2991 estimate D2E/DX2 ! ! A31 A(15,14,16) 108.7696 estimate D2E/DX2 ! ! A32 A(15,14,17) 108.3131 estimate D2E/DX2 ! ! A33 A(16,14,17) 108.5297 estimate D2E/DX2 ! ! A34 A(5,18,19) 110.0209 estimate D2E/DX2 ! ! A35 A(18,19,20) 99.4746 estimate D2E/DX2 ! ! A36 A(9,21,22) 110.2177 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 63.2866 estimate D2E/DX2 ! ! D2 D(1,2,5,14) -172.4498 estimate D2E/DX2 ! ! D3 D(1,2,5,18) -59.9719 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -56.9813 estimate D2E/DX2 ! ! D5 D(3,2,5,14) 67.2822 estimate D2E/DX2 ! ! D6 D(3,2,5,18) 179.7601 estimate D2E/DX2 ! ! D7 D(4,2,5,6) -176.9874 estimate D2E/DX2 ! ! D8 D(4,2,5,14) -52.7239 estimate D2E/DX2 ! ! D9 D(4,2,5,18) 59.7541 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 69.1845 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -45.3327 estimate D2E/DX2 ! ! D12 D(2,5,6,9) -168.5526 estimate D2E/DX2 ! ! D13 D(14,5,6,7) -55.1797 estimate D2E/DX2 ! ! D14 D(14,5,6,8) -169.697 estimate D2E/DX2 ! ! D15 D(14,5,6,9) 67.0831 estimate D2E/DX2 ! ! D16 D(18,5,6,7) -168.202 estimate D2E/DX2 ! ! D17 D(18,5,6,8) 77.2808 estimate D2E/DX2 ! ! D18 D(18,5,6,9) -45.9391 estimate D2E/DX2 ! ! D19 D(2,5,14,15) -58.1496 estimate D2E/DX2 ! ! D20 D(2,5,14,16) -178.4933 estimate D2E/DX2 ! ! D21 D(2,5,14,17) 61.2564 estimate D2E/DX2 ! ! D22 D(6,5,14,15) 65.5114 estimate D2E/DX2 ! ! D23 D(6,5,14,16) -54.8323 estimate D2E/DX2 ! ! D24 D(6,5,14,17) -175.0827 estimate D2E/DX2 ! ! D25 D(18,5,14,15) -175.7158 estimate D2E/DX2 ! ! D26 D(18,5,14,16) 63.9405 estimate D2E/DX2 ! ! D27 D(18,5,14,17) -56.3099 estimate D2E/DX2 ! ! D28 D(2,5,18,19) 64.8524 estimate D2E/DX2 ! ! D29 D(6,5,18,19) -57.8141 estimate D2E/DX2 ! ! D30 D(14,5,18,19) -176.6267 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -131.6974 estimate D2E/DX2 ! ! D32 D(5,6,9,21) 81.3927 estimate D2E/DX2 ! ! D33 D(7,6,9,10) -10.4213 estimate D2E/DX2 ! ! D34 D(7,6,9,21) -157.3312 estimate D2E/DX2 ! ! D35 D(8,6,9,10) 105.8078 estimate D2E/DX2 ! ! D36 D(8,6,9,21) -41.1022 estimate D2E/DX2 ! ! D37 D(6,9,10,11) 43.3665 estimate D2E/DX2 ! ! D38 D(6,9,10,12) -76.841 estimate D2E/DX2 ! ! D39 D(6,9,10,13) 162.9494 estimate D2E/DX2 ! ! D40 D(21,9,10,11) -170.961 estimate D2E/DX2 ! ! D41 D(21,9,10,12) 68.8314 estimate D2E/DX2 ! ! D42 D(21,9,10,13) -51.3782 estimate D2E/DX2 ! ! D43 D(6,9,21,22) -174.4836 estimate D2E/DX2 ! ! D44 D(10,9,21,22) 36.0628 estimate D2E/DX2 ! ! D45 D(5,18,19,20) 94.0267 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 112 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.266099 0.350130 -1.598840 2 6 0 2.226648 -0.525795 -0.944689 3 1 0 2.160945 -1.424922 -1.569798 4 1 0 3.158321 -0.570482 -0.370334 5 6 0 1.025802 -0.432824 0.001821 6 6 0 -0.305389 -0.445852 -0.810777 7 1 0 -0.417573 -1.450290 -1.236468 8 1 0 -0.192495 0.244536 -1.661674 9 6 0 -1.543199 -0.095648 -0.046694 10 6 0 -2.799302 -0.904770 -0.100529 11 1 0 -2.573716 -1.974768 -0.044826 12 1 0 -3.369635 -0.732222 -1.033257 13 1 0 -3.473608 -0.668961 0.735862 14 6 0 1.049580 -1.549235 1.051860 15 1 0 1.054388 -2.527910 0.558093 16 1 0 0.173336 -1.488796 1.705714 17 1 0 1.950560 -1.470924 1.669269 18 8 0 1.128176 0.752784 0.822831 19 8 0 1.041198 1.942866 -0.008227 20 1 0 0.079534 2.120687 0.064602 21 8 0 -1.704014 1.284266 0.087531 22 1 0 -2.463883 1.479347 0.658620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093944 0.000000 3 H 1.778401 1.097045 0.000000 4 H 1.775616 1.095397 1.778634 0.000000 5 C 2.171053 1.531847 2.177796 2.169121 0.000000 6 C 2.804850 2.536836 2.759981 3.493825 1.559665 7 H 3.251910 2.816333 2.600098 3.783024 2.156833 8 H 2.461663 2.638130 2.886903 3.682361 2.170318 9 C 4.137466 3.899124 4.219893 4.736507 2.591488 10 C 5.429364 5.110421 5.199361 5.973091 3.855467 11 H 5.589626 5.094386 5.004486 5.910518 3.916158 12 H 5.766530 5.600789 5.599556 6.563523 4.525582 13 H 6.279619 5.944549 6.134797 6.724273 4.565005 14 C 3.480476 2.533599 2.850206 2.725322 1.532815 15 H 3.795223 2.764238 2.639881 3.019940 2.167866 16 H 4.322197 3.488280 3.831925 3.750122 2.178308 17 H 3.754509 2.793254 3.246218 2.535639 2.170993 18 O 2.705825 2.442444 3.396128 2.701141 1.445754 19 O 2.562663 2.894225 3.877413 3.306093 2.375761 20 H 3.268483 3.554242 4.424351 4.112237 2.723928 21 O 4.413418 4.448809 5.002434 5.224178 3.226087 22 H 5.361342 5.347175 5.898276 6.072044 4.033074 6 7 8 9 10 6 C 0.000000 7 H 1.096674 0.000000 8 H 1.101547 1.761788 0.000000 9 C 1.496208 2.125477 2.132671 0.000000 10 C 2.633374 2.694547 3.248618 1.495116 0.000000 11 H 2.840699 2.518738 3.634518 2.143143 1.094937 12 H 3.085629 3.044928 3.382777 2.171267 1.106813 13 H 3.532631 3.720203 4.165136 2.160454 1.099929 14 C 2.553980 2.720069 3.481901 3.168949 4.069057 15 H 2.838620 2.558981 3.764112 3.609588 4.233119 16 H 2.765798 3.001182 3.804941 2.821044 3.527063 17 H 3.505810 3.748571 4.316326 4.128228 5.100383 18 O 2.482038 3.388744 2.859240 2.934647 4.361784 19 O 2.857159 3.892312 2.672117 3.291827 4.781944 20 H 2.738901 3.832985 2.563976 2.749144 4.179516 21 O 2.399254 3.299348 2.534846 1.395722 2.454975 22 H 3.244166 4.044937 3.473863 1.955949 2.524446 11 12 13 14 15 11 H 0.000000 12 H 1.776064 0.000000 13 H 1.767600 1.773300 0.000000 14 C 3.809471 4.954259 4.618871 0.000000 15 H 3.719223 5.032780 4.897963 1.096191 0.000000 16 H 3.293456 4.541697 3.861728 1.094980 1.781304 17 H 4.864263 6.012803 5.562013 1.095030 1.776248 18 O 4.679356 5.087299 4.817192 2.314719 3.292185 19 O 5.330741 5.259490 5.268660 3.649469 4.506521 20 H 4.881031 4.608812 4.567006 3.922244 4.775283 21 O 3.375678 2.845467 2.714202 4.067055 4.728942 22 H 3.526728 2.928117 2.375024 4.655252 5.333521 16 17 18 19 20 16 H 0.000000 17 H 1.777687 0.000000 18 O 2.591502 2.517469 0.000000 19 O 3.932821 3.910869 1.454138 0.000000 20 H 3.966159 4.356072 1.883008 0.980674 0.000000 21 O 3.719252 4.842404 2.973960 2.824732 1.970068 22 H 4.106239 5.404888 3.668480 3.597934 2.689451 21 22 21 O 0.000000 22 H 0.970361 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.266099 0.350130 1.598840 2 6 0 -2.226648 -0.525795 0.944689 3 1 0 -2.160945 -1.424922 1.569798 4 1 0 -3.158321 -0.570482 0.370334 5 6 0 -1.025802 -0.432824 -0.001821 6 6 0 0.305389 -0.445852 0.810777 7 1 0 0.417573 -1.450290 1.236468 8 1 0 0.192495 0.244536 1.661674 9 6 0 1.543199 -0.095648 0.046694 10 6 0 2.799302 -0.904770 0.100529 11 1 0 2.573716 -1.974768 0.044826 12 1 0 3.369635 -0.732222 1.033257 13 1 0 3.473608 -0.668961 -0.735862 14 6 0 -1.049580 -1.549235 -1.051860 15 1 0 -1.054388 -2.527910 -0.558093 16 1 0 -0.173336 -1.488796 -1.705714 17 1 0 -1.950560 -1.470924 -1.669269 18 8 0 -1.128176 0.752784 -0.822831 19 8 0 -1.041198 1.942866 0.008227 20 1 0 -0.079534 2.120687 -0.064602 21 8 0 1.704014 1.284266 -0.087531 22 1 0 2.463883 1.479347 -0.658620 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2000952 1.2167950 0.9644393 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.7219891045 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.7079008691 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.11D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.034051384 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0067 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.29589 -19.29405 -19.28464 -10.34945 -10.34902 Alpha occ. eigenvalues -- -10.29857 -10.29282 -10.27685 -10.26956 -1.20027 Alpha occ. eigenvalues -- -1.16487 -1.00171 -0.89628 -0.85784 -0.80328 Alpha occ. eigenvalues -- -0.78727 -0.70455 -0.65428 -0.60163 -0.59345 Alpha occ. eigenvalues -- -0.56912 -0.55096 -0.54384 -0.51939 -0.51199 Alpha occ. eigenvalues -- -0.49279 -0.47892 -0.47280 -0.46696 -0.46025 Alpha occ. eigenvalues -- -0.45566 -0.43958 -0.41942 -0.41244 -0.36292 Alpha occ. eigenvalues -- -0.34695 -0.25442 Alpha virt. eigenvalues -- 0.02196 0.03419 0.03656 0.03940 0.05089 Alpha virt. eigenvalues -- 0.05120 0.05547 0.05917 0.06427 0.07588 Alpha virt. eigenvalues -- 0.07619 0.08045 0.08239 0.09577 0.10321 Alpha virt. eigenvalues -- 0.11214 0.11306 0.11684 0.11985 0.12313 Alpha virt. eigenvalues -- 0.12808 0.13009 0.13484 0.14031 0.14220 Alpha virt. eigenvalues -- 0.14697 0.15090 0.15454 0.15741 0.16788 Alpha virt. eigenvalues -- 0.17201 0.17412 0.17688 0.18246 0.18568 Alpha virt. eigenvalues -- 0.19567 0.19989 0.20415 0.21060 0.21433 Alpha virt. eigenvalues -- 0.21955 0.22525 0.23210 0.23665 0.24135 Alpha virt. eigenvalues -- 0.24193 0.24755 0.25441 0.25890 0.26213 Alpha virt. eigenvalues -- 0.26968 0.27561 0.27624 0.28149 0.28734 Alpha virt. eigenvalues -- 0.29006 0.29493 0.30491 0.31087 0.31277 Alpha virt. eigenvalues -- 0.31716 0.32199 0.33310 0.33390 0.34027 Alpha virt. eigenvalues -- 0.34205 0.34723 0.35508 0.35777 0.36039 Alpha virt. eigenvalues -- 0.36209 0.36756 0.37128 0.37401 0.37569 Alpha virt. eigenvalues -- 0.38251 0.38861 0.38899 0.39696 0.39729 Alpha virt. eigenvalues -- 0.40242 0.40564 0.40955 0.41334 0.41815 Alpha virt. eigenvalues -- 0.41982 0.43017 0.43555 0.43932 0.44193 Alpha virt. eigenvalues -- 0.44675 0.45142 0.45547 0.45737 0.46098 Alpha virt. eigenvalues -- 0.46808 0.47097 0.47623 0.48589 0.48814 Alpha virt. eigenvalues -- 0.48960 0.49387 0.49838 0.50378 0.50702 Alpha virt. eigenvalues -- 0.51374 0.51553 0.51889 0.52267 0.52950 Alpha virt. eigenvalues -- 0.53375 0.53897 0.54699 0.55263 0.55657 Alpha virt. eigenvalues -- 0.55943 0.56528 0.57043 0.57489 0.57972 Alpha virt. eigenvalues -- 0.59450 0.59647 0.60698 0.61360 0.61609 Alpha virt. eigenvalues -- 0.61800 0.61992 0.62799 0.63851 0.64094 Alpha virt. eigenvalues -- 0.65217 0.65968 0.66119 0.66903 0.68038 Alpha virt. eigenvalues -- 0.68333 0.68960 0.70153 0.71018 0.71284 Alpha virt. eigenvalues -- 0.71710 0.72843 0.73485 0.73746 0.75035 Alpha virt. eigenvalues -- 0.75676 0.76172 0.76882 0.77473 0.77611 Alpha virt. eigenvalues -- 0.78630 0.78685 0.79405 0.80001 0.80379 Alpha virt. eigenvalues -- 0.81079 0.81710 0.82655 0.82842 0.83197 Alpha virt. eigenvalues -- 0.84385 0.84886 0.85040 0.86333 0.86605 Alpha virt. eigenvalues -- 0.86820 0.87647 0.88197 0.88596 0.89621 Alpha virt. eigenvalues -- 0.89746 0.90879 0.91134 0.91684 0.92397 Alpha virt. eigenvalues -- 0.92683 0.93363 0.93919 0.94545 0.94563 Alpha virt. eigenvalues -- 0.95577 0.95998 0.96673 0.97232 0.97648 Alpha virt. eigenvalues -- 0.98254 0.98965 0.99763 1.00260 1.00487 Alpha virt. eigenvalues -- 1.01711 1.02134 1.02897 1.03454 1.04045 Alpha virt. eigenvalues -- 1.05144 1.05576 1.06794 1.07303 1.07535 Alpha virt. eigenvalues -- 1.08171 1.08310 1.09155 1.10347 1.10683 Alpha virt. eigenvalues -- 1.11230 1.11743 1.12902 1.13095 1.13502 Alpha virt. eigenvalues -- 1.13945 1.14855 1.15636 1.16308 1.16875 Alpha virt. eigenvalues -- 1.17629 1.17741 1.18886 1.19579 1.19883 Alpha virt. eigenvalues -- 1.20652 1.21257 1.21791 1.23026 1.23089 Alpha virt. eigenvalues -- 1.23966 1.24566 1.24933 1.25701 1.25859 Alpha virt. eigenvalues -- 1.27324 1.27982 1.28692 1.28760 1.28995 Alpha virt. eigenvalues -- 1.31242 1.32011 1.32865 1.33293 1.33472 Alpha virt. eigenvalues -- 1.34244 1.35364 1.36314 1.36891 1.38109 Alpha virt. eigenvalues -- 1.38621 1.39887 1.40453 1.41121 1.42483 Alpha virt. eigenvalues -- 1.42625 1.43483 1.44158 1.45160 1.45962 Alpha virt. eigenvalues -- 1.46228 1.47075 1.48381 1.48976 1.49225 Alpha virt. eigenvalues -- 1.50470 1.50724 1.51227 1.51512 1.52396 Alpha virt. eigenvalues -- 1.53829 1.54316 1.54859 1.56018 1.56295 Alpha virt. eigenvalues -- 1.56714 1.57237 1.58081 1.58481 1.59454 Alpha virt. eigenvalues -- 1.59788 1.60432 1.60618 1.61533 1.61941 Alpha virt. eigenvalues -- 1.63166 1.63817 1.63845 1.64324 1.65212 Alpha virt. eigenvalues -- 1.65404 1.66633 1.66933 1.67245 1.68263 Alpha virt. eigenvalues -- 1.68845 1.69727 1.70460 1.71230 1.71854 Alpha virt. eigenvalues -- 1.72576 1.73773 1.74338 1.74690 1.75181 Alpha virt. eigenvalues -- 1.76733 1.77179 1.77561 1.79163 1.80042 Alpha virt. eigenvalues -- 1.80571 1.81726 1.82067 1.82497 1.82542 Alpha virt. eigenvalues -- 1.83664 1.84634 1.85561 1.87606 1.87822 Alpha virt. eigenvalues -- 1.88169 1.88660 1.89335 1.90028 1.91621 Alpha virt. eigenvalues -- 1.92065 1.92924 1.93568 1.94331 1.95889 Alpha virt. eigenvalues -- 1.96922 1.97806 1.98647 1.99909 2.00872 Alpha virt. eigenvalues -- 2.01650 2.02390 2.03190 2.04485 2.05560 Alpha virt. eigenvalues -- 2.05770 2.07132 2.08139 2.09383 2.09500 Alpha virt. eigenvalues -- 2.09966 2.11069 2.11988 2.13026 2.13933 Alpha virt. eigenvalues -- 2.14751 2.15564 2.16701 2.18085 2.18542 Alpha virt. eigenvalues -- 2.20808 2.21155 2.22341 2.22528 2.23174 Alpha virt. eigenvalues -- 2.23511 2.26213 2.26635 2.27943 2.29636 Alpha virt. eigenvalues -- 2.30438 2.31405 2.33844 2.34995 2.36631 Alpha virt. eigenvalues -- 2.37841 2.38350 2.39559 2.41897 2.42573 Alpha virt. eigenvalues -- 2.43006 2.44559 2.45990 2.47256 2.49657 Alpha virt. eigenvalues -- 2.51250 2.51895 2.53891 2.55807 2.57908 Alpha virt. eigenvalues -- 2.58981 2.59249 2.62644 2.63426 2.65714 Alpha virt. eigenvalues -- 2.68449 2.69928 2.71453 2.72104 2.74296 Alpha virt. eigenvalues -- 2.76470 2.77914 2.79289 2.80565 2.82430 Alpha virt. eigenvalues -- 2.84716 2.85702 2.87123 2.88056 2.91321 Alpha virt. eigenvalues -- 2.93639 2.96079 2.99075 3.01050 3.02334 Alpha virt. eigenvalues -- 3.03736 3.05397 3.06110 3.06998 3.09035 Alpha virt. eigenvalues -- 3.11276 3.12459 3.14127 3.16607 3.19997 Alpha virt. eigenvalues -- 3.21291 3.22655 3.23923 3.25217 3.26939 Alpha virt. eigenvalues -- 3.27763 3.30696 3.31464 3.34191 3.35829 Alpha virt. eigenvalues -- 3.36705 3.38019 3.38656 3.39647 3.41154 Alpha virt. eigenvalues -- 3.42491 3.43754 3.44676 3.45610 3.47230 Alpha virt. eigenvalues -- 3.49162 3.49748 3.50677 3.51025 3.53117 Alpha virt. eigenvalues -- 3.53603 3.54520 3.56336 3.56385 3.58695 Alpha virt. eigenvalues -- 3.59598 3.60026 3.60867 3.62367 3.63443 Alpha virt. eigenvalues -- 3.64436 3.64782 3.66903 3.66955 3.68576 Alpha virt. eigenvalues -- 3.69275 3.69928 3.70279 3.72442 3.72815 Alpha virt. eigenvalues -- 3.73832 3.74659 3.75945 3.77550 3.78971 Alpha virt. eigenvalues -- 3.79430 3.80222 3.81574 3.82288 3.82803 Alpha virt. eigenvalues -- 3.84699 3.86033 3.86972 3.88816 3.90096 Alpha virt. eigenvalues -- 3.90763 3.91882 3.93208 3.94582 3.95783 Alpha virt. eigenvalues -- 3.96320 3.96666 3.98435 3.99821 4.00696 Alpha virt. eigenvalues -- 4.01505 4.03030 4.04046 4.04074 4.05959 Alpha virt. eigenvalues -- 4.06692 4.07114 4.08978 4.09588 4.10562 Alpha virt. eigenvalues -- 4.13431 4.14690 4.15944 4.16754 4.17259 Alpha virt. eigenvalues -- 4.17688 4.20862 4.21048 4.22019 4.22880 Alpha virt. eigenvalues -- 4.23683 4.24897 4.26875 4.28151 4.28891 Alpha virt. eigenvalues -- 4.31902 4.32824 4.34824 4.36536 4.37671 Alpha virt. eigenvalues -- 4.38700 4.40954 4.42630 4.43368 4.44898 Alpha virt. eigenvalues -- 4.46357 4.48017 4.48257 4.50664 4.52306 Alpha virt. eigenvalues -- 4.53291 4.54791 4.55696 4.56071 4.57481 Alpha virt. eigenvalues -- 4.57934 4.59946 4.61454 4.63138 4.63422 Alpha virt. eigenvalues -- 4.63954 4.65392 4.65941 4.67084 4.68653 Alpha virt. eigenvalues -- 4.71194 4.72553 4.72987 4.73278 4.74812 Alpha virt. eigenvalues -- 4.76234 4.78325 4.79793 4.80372 4.81025 Alpha virt. eigenvalues -- 4.83160 4.85350 4.87222 4.90211 4.91808 Alpha virt. eigenvalues -- 4.93442 4.95365 4.96404 4.97826 4.98383 Alpha virt. eigenvalues -- 4.99253 5.01295 5.02057 5.03437 5.05274 Alpha virt. eigenvalues -- 5.06854 5.07086 5.08567 5.10525 5.11475 Alpha virt. eigenvalues -- 5.15378 5.15623 5.16371 5.16783 5.19219 Alpha virt. eigenvalues -- 5.20786 5.21169 5.24031 5.24833 5.25071 Alpha virt. eigenvalues -- 5.25949 5.28922 5.29870 5.31691 5.32299 Alpha virt. eigenvalues -- 5.33982 5.35934 5.36956 5.38847 5.39409 Alpha virt. eigenvalues -- 5.41876 5.43731 5.45966 5.46384 5.49426 Alpha virt. eigenvalues -- 5.50930 5.51819 5.53996 5.58011 5.58305 Alpha virt. eigenvalues -- 5.61065 5.63679 5.66599 5.69687 5.73417 Alpha virt. eigenvalues -- 5.76837 5.80738 5.83664 5.85785 5.86589 Alpha virt. eigenvalues -- 5.89725 5.91491 5.93294 5.94739 5.95531 Alpha virt. eigenvalues -- 5.98082 5.99818 6.03707 6.07003 6.07950 Alpha virt. eigenvalues -- 6.13168 6.21430 6.30133 6.37559 6.40053 Alpha virt. eigenvalues -- 6.48080 6.50357 6.54038 6.54159 6.57515 Alpha virt. eigenvalues -- 6.59495 6.60271 6.64099 6.67070 6.68267 Alpha virt. eigenvalues -- 6.71034 6.72040 6.75250 6.78749 6.81745 Alpha virt. eigenvalues -- 6.82483 6.87520 6.93048 6.96229 6.97605 Alpha virt. eigenvalues -- 6.98485 7.04309 7.05068 7.08781 7.10289 Alpha virt. eigenvalues -- 7.14976 7.15815 7.23651 7.24846 7.29246 Alpha virt. eigenvalues -- 7.31400 7.34865 7.47915 7.50705 7.62387 Alpha virt. eigenvalues -- 7.71699 7.74255 7.85548 7.89204 8.18844 Alpha virt. eigenvalues -- 8.26423 8.43575 15.20008 15.55344 15.62630 Alpha virt. eigenvalues -- 16.14214 17.39123 17.61094 17.89248 18.50569 Alpha virt. eigenvalues -- 19.51245 Beta occ. eigenvalues -- -19.29406 -19.29306 -19.28460 -10.34824 -10.33799 Beta occ. eigenvalues -- -10.29904 -10.29347 -10.27677 -10.26957 -1.20001 Beta occ. eigenvalues -- -1.15535 -1.00122 -0.88797 -0.85084 -0.80069 Beta occ. eigenvalues -- -0.78690 -0.69418 -0.65277 -0.59319 -0.58649 Beta occ. eigenvalues -- -0.56071 -0.54743 -0.53840 -0.51106 -0.50633 Beta occ. eigenvalues -- -0.48974 -0.47403 -0.46643 -0.46552 -0.45745 Beta occ. eigenvalues -- -0.45266 -0.43298 -0.41300 -0.40947 -0.36221 Beta occ. eigenvalues -- -0.34608 Beta virt. eigenvalues -- 0.02188 0.03177 0.03654 0.04112 0.04276 Beta virt. eigenvalues -- 0.05293 0.05723 0.05850 0.06211 0.06738 Beta virt. eigenvalues -- 0.07779 0.07897 0.08338 0.08498 0.09747 Beta virt. eigenvalues -- 0.10478 0.11448 0.11574 0.11873 0.12183 Beta virt. eigenvalues -- 0.12622 0.12964 0.13217 0.13649 0.14255 Beta virt. eigenvalues -- 0.14384 0.14951 0.15343 0.15761 0.15897 Beta virt. eigenvalues -- 0.17033 0.17269 0.17690 0.17878 0.18427 Beta virt. eigenvalues -- 0.18838 0.19821 0.20276 0.20718 0.21463 Beta virt. eigenvalues -- 0.21628 0.22258 0.22758 0.23594 0.24033 Beta virt. eigenvalues -- 0.24372 0.24417 0.25005 0.25640 0.26022 Beta virt. eigenvalues -- 0.26317 0.27177 0.27814 0.27907 0.28420 Beta virt. eigenvalues -- 0.28949 0.29221 0.29664 0.30620 0.31351 Beta virt. eigenvalues -- 0.31522 0.32115 0.32377 0.33455 0.33688 Beta virt. eigenvalues -- 0.34264 0.34548 0.34883 0.35698 0.35905 Beta virt. eigenvalues -- 0.36288 0.36388 0.36985 0.37282 0.37525 Beta virt. eigenvalues -- 0.37761 0.38592 0.39019 0.39068 0.39944 Beta virt. eigenvalues -- 0.40113 0.40366 0.40819 0.41130 0.41507 Beta virt. eigenvalues -- 0.42014 0.42187 0.43278 0.43697 0.43990 Beta virt. eigenvalues -- 0.44431 0.44804 0.45400 0.45804 0.45942 Beta virt. eigenvalues -- 0.46312 0.46951 0.47302 0.47862 0.48756 Beta virt. eigenvalues -- 0.48896 0.49141 0.49529 0.49915 0.50495 Beta virt. eigenvalues -- 0.50791 0.51516 0.51635 0.51918 0.52428 Beta virt. eigenvalues -- 0.53023 0.53473 0.54007 0.54775 0.55354 Beta virt. eigenvalues -- 0.55710 0.56104 0.56729 0.57176 0.57728 Beta virt. eigenvalues -- 0.58043 0.59594 0.59814 0.60670 0.61494 Beta virt. eigenvalues -- 0.61653 0.61911 0.62102 0.62925 0.63912 Beta virt. eigenvalues -- 0.64269 0.65507 0.65954 0.66298 0.66929 Beta virt. eigenvalues -- 0.68121 0.68348 0.69098 0.70257 0.71143 Beta virt. eigenvalues -- 0.71329 0.71792 0.72880 0.73543 0.73870 Beta virt. eigenvalues -- 0.75118 0.75775 0.76254 0.76989 0.77576 Beta virt. eigenvalues -- 0.77735 0.78669 0.78914 0.79434 0.80155 Beta virt. eigenvalues -- 0.80517 0.81156 0.81761 0.82798 0.83024 Beta virt. eigenvalues -- 0.83239 0.84460 0.84906 0.85105 0.86470 Beta virt. eigenvalues -- 0.86672 0.86996 0.87707 0.88365 0.88667 Beta virt. eigenvalues -- 0.89744 0.89820 0.90971 0.91162 0.91734 Beta virt. eigenvalues -- 0.92525 0.92760 0.93388 0.93990 0.94630 Beta virt. eigenvalues -- 0.94706 0.95633 0.96115 0.96743 0.97278 Beta virt. eigenvalues -- 0.97813 0.98296 0.99036 0.99862 1.00306 Beta virt. eigenvalues -- 1.00665 1.01756 1.02156 1.02907 1.03587 Beta virt. eigenvalues -- 1.04129 1.05268 1.05621 1.06858 1.07421 Beta virt. eigenvalues -- 1.07709 1.08294 1.08451 1.09216 1.10385 Beta virt. eigenvalues -- 1.10797 1.11372 1.11847 1.12926 1.13134 Beta virt. eigenvalues -- 1.13570 1.14141 1.14888 1.15660 1.16402 Beta virt. eigenvalues -- 1.16942 1.17707 1.17840 1.18962 1.19601 Beta virt. eigenvalues -- 1.19912 1.20777 1.21309 1.21830 1.23081 Beta virt. eigenvalues -- 1.23189 1.23972 1.24596 1.24956 1.25711 Beta virt. eigenvalues -- 1.25877 1.27372 1.28134 1.28662 1.28882 Beta virt. eigenvalues -- 1.29096 1.31371 1.32097 1.32905 1.33318 Beta virt. eigenvalues -- 1.33670 1.34323 1.35421 1.36422 1.36963 Beta virt. eigenvalues -- 1.38196 1.38769 1.39926 1.40481 1.41127 Beta virt. eigenvalues -- 1.42574 1.42713 1.43582 1.44237 1.45277 Beta virt. eigenvalues -- 1.46119 1.46334 1.47104 1.48504 1.49118 Beta virt. eigenvalues -- 1.49408 1.50651 1.50785 1.51271 1.51640 Beta virt. eigenvalues -- 1.52448 1.54070 1.54465 1.55047 1.56251 Beta virt. eigenvalues -- 1.56412 1.56944 1.57301 1.58217 1.58570 Beta virt. eigenvalues -- 1.59578 1.59854 1.60491 1.60802 1.61582 Beta virt. eigenvalues -- 1.62003 1.63323 1.63909 1.64019 1.64405 Beta virt. eigenvalues -- 1.65351 1.65470 1.66770 1.67094 1.67376 Beta virt. eigenvalues -- 1.68331 1.69039 1.69761 1.70596 1.71373 Beta virt. eigenvalues -- 1.71997 1.72671 1.73826 1.74722 1.74915 Beta virt. eigenvalues -- 1.75414 1.77039 1.77274 1.77662 1.79217 Beta virt. eigenvalues -- 1.80118 1.80693 1.81830 1.82223 1.82541 Beta virt. eigenvalues -- 1.82732 1.83739 1.84784 1.85637 1.87674 Beta virt. eigenvalues -- 1.88035 1.88250 1.88834 1.89531 1.90201 Beta virt. eigenvalues -- 1.91742 1.92205 1.93064 1.93729 1.94576 Beta virt. eigenvalues -- 1.95990 1.97108 1.97944 1.98721 2.00006 Beta virt. eigenvalues -- 2.01049 2.01664 2.02475 2.03266 2.04518 Beta virt. eigenvalues -- 2.05671 2.05908 2.07220 2.08348 2.09498 Beta virt. eigenvalues -- 2.09557 2.10054 2.11134 2.12217 2.13216 Beta virt. eigenvalues -- 2.14040 2.14873 2.15610 2.16812 2.18166 Beta virt. eigenvalues -- 2.18844 2.20920 2.21246 2.22499 2.22772 Beta virt. eigenvalues -- 2.23212 2.23664 2.26355 2.26692 2.28053 Beta virt. eigenvalues -- 2.29774 2.30572 2.31532 2.33955 2.35345 Beta virt. eigenvalues -- 2.36782 2.37929 2.38457 2.39637 2.42014 Beta virt. eigenvalues -- 2.42720 2.43156 2.44763 2.46119 2.47500 Beta virt. eigenvalues -- 2.49889 2.51460 2.52198 2.54121 2.55973 Beta virt. eigenvalues -- 2.58026 2.59161 2.59404 2.62882 2.63674 Beta virt. eigenvalues -- 2.65990 2.68825 2.70091 2.71670 2.72371 Beta virt. eigenvalues -- 2.74424 2.76563 2.78030 2.79365 2.80683 Beta virt. eigenvalues -- 2.82595 2.84900 2.86384 2.87247 2.88160 Beta virt. eigenvalues -- 2.91660 2.93817 2.96554 2.99279 3.01284 Beta virt. eigenvalues -- 3.02979 3.04253 3.05642 3.06475 3.07130 Beta virt. eigenvalues -- 3.09456 3.11976 3.13250 3.14577 3.17000 Beta virt. eigenvalues -- 3.20296 3.21629 3.22993 3.24074 3.25829 Beta virt. eigenvalues -- 3.27567 3.28612 3.30969 3.31594 3.34344 Beta virt. eigenvalues -- 3.36075 3.36952 3.38351 3.39014 3.40052 Beta virt. eigenvalues -- 3.41276 3.42838 3.44210 3.45044 3.46336 Beta virt. eigenvalues -- 3.47389 3.49330 3.50191 3.50831 3.51467 Beta virt. eigenvalues -- 3.53200 3.53855 3.55291 3.56486 3.56742 Beta virt. eigenvalues -- 3.59122 3.59946 3.60401 3.61026 3.62638 Beta virt. eigenvalues -- 3.63856 3.64962 3.65327 3.67177 3.67358 Beta virt. eigenvalues -- 3.69034 3.69652 3.70321 3.70475 3.72957 Beta virt. eigenvalues -- 3.73376 3.74480 3.75295 3.76732 3.78059 Beta virt. eigenvalues -- 3.79464 3.79683 3.80781 3.81773 3.82589 Beta virt. eigenvalues -- 3.83487 3.85397 3.86680 3.87373 3.89278 Beta virt. eigenvalues -- 3.90441 3.91073 3.92185 3.93453 3.95163 Beta virt. eigenvalues -- 3.96066 3.96807 3.96912 3.98737 4.00200 Beta virt. eigenvalues -- 4.01008 4.02077 4.03304 4.04195 4.04431 Beta virt. eigenvalues -- 4.06226 4.07186 4.07463 4.09535 4.09870 Beta virt. eigenvalues -- 4.10968 4.13827 4.14913 4.16132 4.17072 Beta virt. eigenvalues -- 4.17440 4.18001 4.21041 4.21454 4.22449 Beta virt. eigenvalues -- 4.23207 4.23892 4.25332 4.27055 4.28423 Beta virt. eigenvalues -- 4.29124 4.32164 4.33257 4.35356 4.36881 Beta virt. eigenvalues -- 4.37983 4.39052 4.41203 4.42940 4.43722 Beta virt. eigenvalues -- 4.45020 4.46634 4.48228 4.48483 4.51118 Beta virt. eigenvalues -- 4.52467 4.53559 4.55101 4.56011 4.56436 Beta virt. eigenvalues -- 4.57602 4.58260 4.60311 4.61609 4.63370 Beta virt. eigenvalues -- 4.63608 4.64105 4.65763 4.66043 4.67296 Beta virt. eigenvalues -- 4.68989 4.71409 4.72767 4.73142 4.73513 Beta virt. eigenvalues -- 4.75000 4.76404 4.78506 4.79917 4.80530 Beta virt. eigenvalues -- 4.81153 4.83368 4.85514 4.87423 4.90290 Beta virt. eigenvalues -- 4.91985 4.93728 4.95490 4.96613 4.98172 Beta virt. eigenvalues -- 4.98559 4.99509 5.01470 5.02256 5.03715 Beta virt. eigenvalues -- 5.05363 5.06981 5.07423 5.08726 5.10604 Beta virt. eigenvalues -- 5.11586 5.15599 5.15810 5.16509 5.16919 Beta virt. eigenvalues -- 5.19493 5.21049 5.21309 5.24360 5.25039 Beta virt. eigenvalues -- 5.25205 5.26251 5.29043 5.29998 5.31837 Beta virt. eigenvalues -- 5.32452 5.34191 5.36168 5.37084 5.38940 Beta virt. eigenvalues -- 5.39548 5.41951 5.44046 5.46194 5.46492 Beta virt. eigenvalues -- 5.49543 5.51106 5.52010 5.54281 5.58087 Beta virt. eigenvalues -- 5.58466 5.61211 5.63785 5.66738 5.69949 Beta virt. eigenvalues -- 5.73787 5.77174 5.80878 5.83715 5.85895 Beta virt. eigenvalues -- 5.86745 5.89834 5.91724 5.93411 5.94811 Beta virt. eigenvalues -- 5.95696 5.98504 5.99981 6.03781 6.07056 Beta virt. eigenvalues -- 6.08188 6.13278 6.21477 6.30275 6.38009 Beta virt. eigenvalues -- 6.40114 6.48123 6.50600 6.54108 6.54193 Beta virt. eigenvalues -- 6.57547 6.59776 6.60530 6.64171 6.67175 Beta virt. eigenvalues -- 6.68419 6.71249 6.72385 6.75310 6.78946 Beta virt. eigenvalues -- 6.81785 6.82625 6.87596 6.93578 6.96284 Beta virt. eigenvalues -- 6.97714 6.98829 7.04433 7.05143 7.08922 Beta virt. eigenvalues -- 7.10385 7.15445 7.16211 7.23893 7.25365 Beta virt. eigenvalues -- 7.29544 7.31805 7.35312 7.47987 7.50713 Beta virt. eigenvalues -- 7.62640 7.71709 7.74263 7.85733 7.89350 Beta virt. eigenvalues -- 8.19087 8.26465 8.43582 15.20731 15.55366 Beta virt. eigenvalues -- 15.62789 16.15481 17.39246 17.61181 17.89258 Beta virt. eigenvalues -- 18.50762 19.51406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.367625 0.456859 0.000528 0.000369 -0.088873 -0.034074 2 C 0.456859 6.976324 0.412938 0.447992 -0.670359 0.105338 3 H 0.000528 0.412938 0.391239 -0.016105 -0.000433 -0.009565 4 H 0.000369 0.447992 -0.016105 0.399455 -0.030238 -0.005075 5 C -0.088873 -0.670359 -0.000433 -0.030238 6.630212 -0.270331 6 C -0.034074 0.105338 -0.009565 -0.005075 -0.270331 6.312786 7 H 0.001306 0.002078 -0.008629 0.001879 -0.005169 0.348502 8 H -0.015663 -0.081886 -0.004730 -0.003436 -0.066205 0.400750 9 C -0.003444 -0.059129 -0.000632 0.006816 0.192679 -0.442411 10 C 0.000541 0.012726 0.000481 0.000983 -0.106927 0.041230 11 H -0.000147 -0.000724 -0.000185 0.000218 0.005704 0.003297 12 H 0.000034 0.000749 -0.000146 0.000174 -0.004933 -0.030099 13 H 0.000085 0.001080 0.000021 0.000033 -0.009613 0.010481 14 C 0.011714 -0.107157 -0.015299 -0.026536 -0.726719 -0.060861 15 H 0.001237 -0.017297 -0.002659 -0.006734 -0.027432 0.000594 16 H 0.001695 0.014958 0.001750 0.001454 -0.112976 -0.030707 17 H -0.003121 -0.044019 -0.003400 -0.011166 -0.132761 0.012393 18 O 0.012833 0.006794 -0.007255 -0.015422 -0.539336 0.099795 19 O -0.000684 0.032901 0.001579 0.002112 -0.066202 -0.105575 20 H -0.000994 -0.001472 -0.001759 0.001306 -0.010860 0.025600 21 O -0.002161 0.007519 0.001262 -0.000611 0.031759 -0.045998 22 H 0.000374 -0.000844 -0.000093 0.000039 0.012035 0.002610 7 8 9 10 11 12 1 H 0.001306 -0.015663 -0.003444 0.000541 -0.000147 0.000034 2 C 0.002078 -0.081886 -0.059129 0.012726 -0.000724 0.000749 3 H -0.008629 -0.004730 -0.000632 0.000481 -0.000185 -0.000146 4 H 0.001879 -0.003436 0.006816 0.000983 0.000218 0.000174 5 C -0.005169 -0.066205 0.192679 -0.106927 0.005704 -0.004933 6 C 0.348502 0.400750 -0.442411 0.041230 0.003297 -0.030099 7 H 0.595330 -0.109738 -0.049341 0.017465 0.004358 -0.004237 8 H -0.109738 0.548547 -0.082625 -0.018781 -0.000735 0.001114 9 C -0.049341 -0.082625 6.903443 -0.440667 -0.032152 -0.010918 10 C 0.017465 -0.018781 -0.440667 6.243824 0.381237 0.396305 11 H 0.004358 -0.000735 -0.032152 0.381237 0.333414 -0.000073 12 H -0.004237 0.001114 -0.010918 0.396305 -0.000073 0.388129 13 H 0.001181 -0.002863 -0.092831 0.435731 0.013562 -0.007456 14 C 0.020334 0.032195 -0.105591 0.014342 0.001449 -0.000790 15 H -0.013654 0.007317 -0.014742 -0.001083 0.000928 -0.000284 16 H 0.002506 -0.002026 0.011851 0.003184 -0.001181 -0.000003 17 H 0.000895 0.004170 0.002632 0.000152 -0.000286 0.000000 18 O -0.012496 0.002339 0.072333 0.009846 0.000830 0.000120 19 O 0.008963 0.004212 0.028427 -0.000260 -0.000191 0.000077 20 H 0.004395 0.003000 -0.009989 -0.002760 -0.000515 -0.000126 21 O 0.010306 -0.003989 -0.219234 -0.016199 0.007883 -0.017427 22 H -0.002057 -0.007597 0.046430 -0.007559 -0.001866 0.008873 13 14 15 16 17 18 1 H 0.000085 0.011714 0.001237 0.001695 -0.003121 0.012833 2 C 0.001080 -0.107157 -0.017297 0.014958 -0.044019 0.006794 3 H 0.000021 -0.015299 -0.002659 0.001750 -0.003400 -0.007255 4 H 0.000033 -0.026536 -0.006734 0.001454 -0.011166 -0.015422 5 C -0.009613 -0.726719 -0.027432 -0.112976 -0.132761 -0.539336 6 C 0.010481 -0.060861 0.000594 -0.030707 0.012393 0.099795 7 H 0.001181 0.020334 -0.013654 0.002506 0.000895 -0.012496 8 H -0.002863 0.032195 0.007317 -0.002026 0.004170 0.002339 9 C -0.092831 -0.105591 -0.014742 0.011851 0.002632 0.072333 10 C 0.435731 0.014342 -0.001083 0.003184 0.000152 0.009846 11 H 0.013562 0.001449 0.000928 -0.001181 -0.000286 0.000830 12 H -0.007456 -0.000790 -0.000284 -0.000003 0.000000 0.000120 13 H 0.350086 0.001278 -0.000132 -0.000111 -0.000019 0.001139 14 C 0.001278 6.833115 0.426455 0.404975 0.472736 0.111215 15 H -0.000132 0.426455 0.384501 -0.026127 0.008422 -0.001065 16 H -0.000111 0.404975 -0.026127 0.397889 0.004650 0.025330 17 H -0.000019 0.472736 0.008422 0.004650 0.389637 0.033488 18 O 0.001139 0.111215 -0.001065 0.025330 0.033488 8.947558 19 O -0.000017 0.007945 0.000806 -0.001307 -0.004323 -0.158817 20 H -0.000339 0.007826 0.000141 0.000103 0.000008 0.017940 21 O 0.002960 0.003337 0.001268 -0.003985 -0.000157 0.003945 22 H 0.003954 -0.004494 -0.000200 0.000211 -0.000377 0.001918 19 20 21 22 1 H -0.000684 -0.000994 -0.002161 0.000374 2 C 0.032901 -0.001472 0.007519 -0.000844 3 H 0.001579 -0.001759 0.001262 -0.000093 4 H 0.002112 0.001306 -0.000611 0.000039 5 C -0.066202 -0.010860 0.031759 0.012035 6 C -0.105575 0.025600 -0.045998 0.002610 7 H 0.008963 0.004395 0.010306 -0.002057 8 H 0.004212 0.003000 -0.003989 -0.007597 9 C 0.028427 -0.009989 -0.219234 0.046430 10 C -0.000260 -0.002760 -0.016199 -0.007559 11 H -0.000191 -0.000515 0.007883 -0.001866 12 H 0.000077 -0.000126 -0.017427 0.008873 13 H -0.000017 -0.000339 0.002960 0.003954 14 C 0.007945 0.007826 0.003337 -0.004494 15 H 0.000806 0.000141 0.001268 -0.000200 16 H -0.001307 0.000103 -0.003985 0.000211 17 H -0.004323 0.000008 -0.000157 -0.000377 18 O -0.158817 0.017940 0.003945 0.001918 19 O 8.620547 0.175610 -0.043617 0.001709 20 H 0.175610 0.510507 0.001228 -0.010618 21 O -0.043617 0.001228 8.688605 0.134058 22 H 0.001709 -0.010618 0.134058 0.770252 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001385 -0.003190 0.000165 0.000805 0.001339 -0.000221 2 C -0.003190 0.022803 0.005234 -0.008286 -0.010079 0.014245 3 H 0.000165 0.005234 -0.001793 0.001899 -0.007184 0.000898 4 H 0.000805 -0.008286 0.001899 -0.006873 0.011038 0.000508 5 C 0.001339 -0.010079 -0.007184 0.011038 0.037498 0.022034 6 C -0.000221 0.014245 0.000898 0.000508 0.022034 -0.064878 7 H -0.000187 0.000615 -0.001041 0.000367 -0.010318 0.018420 8 H 0.000823 -0.007210 0.001641 -0.001058 0.024054 -0.025424 9 C -0.001112 -0.026056 -0.003355 0.002208 -0.017761 -0.089590 10 C 0.000395 0.002796 0.000675 -0.000654 0.000371 0.031567 11 H 0.000070 0.000459 0.000018 -0.000036 -0.000545 0.008976 12 H -0.000113 -0.000872 -0.000018 -0.000004 0.001548 -0.007706 13 H 0.000068 0.000423 0.000036 -0.000033 0.000563 0.004818 14 C 0.000206 0.005764 0.000968 0.000414 -0.020516 0.000579 15 H 0.000049 0.000488 0.000155 0.000141 0.000172 -0.002194 16 H 0.000036 -0.001107 0.000146 -0.000508 0.003678 -0.002569 17 H -0.000040 -0.001321 -0.000196 0.000578 -0.004488 -0.000403 18 O -0.000420 0.002458 0.000183 0.000149 -0.006589 0.008224 19 O 0.000343 -0.000592 0.000119 -0.000573 0.001597 -0.000326 20 H 0.000020 -0.000428 -0.000027 0.000069 0.000296 -0.001625 21 O 0.000349 0.003340 0.000198 -0.000210 -0.004872 0.025973 22 H -0.000004 0.000254 0.000009 0.000017 -0.002973 0.004308 7 8 9 10 11 12 1 H -0.000187 0.000823 -0.001112 0.000395 0.000070 -0.000113 2 C 0.000615 -0.007210 -0.026056 0.002796 0.000459 -0.000872 3 H -0.001041 0.001641 -0.003355 0.000675 0.000018 -0.000018 4 H 0.000367 -0.001058 0.002208 -0.000654 -0.000036 -0.000004 5 C -0.010318 0.024054 -0.017761 0.000371 -0.000545 0.001548 6 C 0.018420 -0.025424 -0.089590 0.031567 0.008976 -0.007706 7 H 0.007311 0.003454 -0.044898 0.005844 -0.000566 0.000535 8 H 0.003454 -0.007566 0.069508 -0.006013 0.000689 0.000235 9 C -0.044898 0.069508 1.387746 -0.099222 -0.034554 0.027480 10 C 0.005844 -0.006013 -0.099222 -0.038209 0.010192 -0.000362 11 H -0.000566 0.000689 -0.034554 0.010192 0.004554 -0.003750 12 H 0.000535 0.000235 0.027480 -0.000362 -0.003750 0.043178 13 H 0.001162 -0.001355 -0.033495 0.014328 0.005964 -0.011018 14 C 0.001335 -0.002527 -0.019236 0.006044 0.001033 -0.000962 15 H 0.000580 -0.000133 0.003122 -0.000692 0.000032 0.000144 16 H 0.000034 -0.000467 0.000966 0.000300 -0.000153 -0.000048 17 H -0.000390 0.000419 0.003783 -0.000037 -0.000003 0.000000 18 O 0.000339 0.001116 -0.015407 0.000639 -0.000089 -0.000024 19 O 0.000446 -0.002534 0.000044 0.000052 -0.000002 -0.000068 20 H 0.000190 -0.000797 0.003370 -0.000052 0.000012 0.000075 21 O 0.001637 -0.006520 -0.142377 0.012738 0.002249 -0.002171 22 H -0.000023 0.001122 -0.025880 0.006161 0.000165 0.000234 13 14 15 16 17 18 1 H 0.000068 0.000206 0.000049 0.000036 -0.000040 -0.000420 2 C 0.000423 0.005764 0.000488 -0.001107 -0.001321 0.002458 3 H 0.000036 0.000968 0.000155 0.000146 -0.000196 0.000183 4 H -0.000033 0.000414 0.000141 -0.000508 0.000578 0.000149 5 C 0.000563 -0.020516 0.000172 0.003678 -0.004488 -0.006589 6 C 0.004818 0.000579 -0.002194 -0.002569 -0.000403 0.008224 7 H 0.001162 0.001335 0.000580 0.000034 -0.000390 0.000339 8 H -0.001355 -0.002527 -0.000133 -0.000467 0.000419 0.001116 9 C -0.033495 -0.019236 0.003122 0.000966 0.003783 -0.015407 10 C 0.014328 0.006044 -0.000692 0.000300 -0.000037 0.000639 11 H 0.005964 0.001033 0.000032 -0.000153 -0.000003 -0.000089 12 H -0.011018 -0.000962 0.000144 -0.000048 0.000000 -0.000024 13 H 0.022807 0.001102 -0.000152 0.000136 0.000021 0.000252 14 C 0.001102 0.034760 -0.000774 -0.000302 0.000214 0.002736 15 H -0.000152 -0.000774 -0.000555 0.000837 -0.000337 0.000228 16 H 0.000136 -0.000302 0.000837 -0.005844 0.000596 0.000334 17 H 0.000021 0.000214 -0.000337 0.000596 0.002501 -0.000297 18 O 0.000252 0.002736 0.000228 0.000334 -0.000297 0.001827 19 O -0.000018 0.000414 0.000001 -0.000108 0.000077 -0.000464 20 H -0.000074 -0.000552 0.000012 -0.000032 -0.000001 -0.000204 21 O 0.003054 0.003227 -0.000182 0.000231 -0.000149 0.001922 22 H 0.001406 0.000349 0.000024 0.000048 -0.000009 -0.000094 19 20 21 22 1 H 0.000343 0.000020 0.000349 -0.000004 2 C -0.000592 -0.000428 0.003340 0.000254 3 H 0.000119 -0.000027 0.000198 0.000009 4 H -0.000573 0.000069 -0.000210 0.000017 5 C 0.001597 0.000296 -0.004872 -0.002973 6 C -0.000326 -0.001625 0.025973 0.004308 7 H 0.000446 0.000190 0.001637 -0.000023 8 H -0.002534 -0.000797 -0.006520 0.001122 9 C 0.000044 0.003370 -0.142377 -0.025880 10 C 0.000052 -0.000052 0.012738 0.006161 11 H -0.000002 0.000012 0.002249 0.000165 12 H -0.000068 0.000075 -0.002171 0.000234 13 H -0.000018 -0.000074 0.003054 0.001406 14 C 0.000414 -0.000552 0.003227 0.000349 15 H 0.000001 0.000012 -0.000182 0.000024 16 H -0.000108 -0.000032 0.000231 0.000048 17 H 0.000077 -0.000001 -0.000149 -0.000009 18 O -0.000464 -0.000204 0.001922 -0.000094 19 O 0.002612 -0.000310 0.000269 0.000322 20 H -0.000310 -0.000574 -0.000862 0.000195 21 O 0.000269 -0.000862 0.158125 0.017027 22 H 0.000322 0.000195 0.017027 -0.014801 Mulliken charges and spin densities: 1 2 1 H 0.293962 -0.002007 2 C -1.495369 -0.000264 3 H 0.261091 -0.001268 4 H 0.252492 -0.000041 5 C 1.996977 0.018863 6 C -0.328680 -0.054385 7 H 0.185823 -0.015155 8 H 0.396628 0.041456 9 C 0.299095 0.945285 10 C -0.963812 -0.053140 11 H 0.285176 -0.005287 12 H 0.280913 0.046313 13 H 0.291789 0.009996 14 C -1.301468 0.014277 15 H 0.279739 0.000968 16 H 0.307869 -0.003796 17 H 0.270447 0.000517 18 O -0.613032 -0.003183 19 O -0.503895 0.001300 20 H 0.291768 -0.001298 21 O -0.540751 0.072994 22 H 0.053239 -0.012144 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.687824 -0.003580 5 C 1.996977 0.018863 6 C 0.253772 -0.028085 9 C 0.299095 0.945285 10 C -0.105934 -0.002118 14 C -0.443414 0.011966 18 O -0.613032 -0.003183 19 O -0.212127 0.000002 21 O -0.487512 0.060850 Electronic spatial extent (au): = 1354.2722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1965 Y= -2.0742 Z= 0.4512 Tot= 3.8371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3930 YY= -56.4609 ZZ= -56.9533 XY= 5.4969 XZ= -3.3036 YZ= -0.7487 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5427 YY= -1.5252 ZZ= -2.0175 XY= 5.4969 XZ= -3.3036 YZ= -0.7487 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.0321 YYY= 13.2588 ZZZ= -2.7274 XYY= 11.3401 XXY= 5.3578 XXZ= -8.7241 XZZ= 3.0139 YZZ= 5.1176 YYZ= -1.7308 XYZ= -6.4833 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -979.4101 YYYY= -480.9823 ZZZZ= -246.2355 XXXY= 28.7018 XXXZ= -16.0593 YYYX= 20.2274 YYYZ= -11.1864 ZZZX= 0.0280 ZZZY= -1.5068 XXYY= -254.7226 XXZZ= -207.4093 YYZZ= -122.3015 XXYZ= -9.1170 YYXZ= -9.1146 ZZXY= 4.9566 N-N= 5.087079008691D+02 E-N=-2.097952506411D+03 KE= 4.589744955656D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00016 0.00006 0.00005 2 C(13) -0.00164 -1.84835 -0.65954 -0.61654 3 H(1) -0.00002 -0.10895 -0.03888 -0.03634 4 H(1) 0.00010 0.44248 0.15789 0.14760 5 C(13) 0.03349 37.64394 13.43229 12.55667 6 C(13) -0.01871 -21.03511 -7.50585 -7.01656 7 H(1) 0.00101 4.53013 1.61646 1.51109 8 H(1) 0.01397 62.42797 22.27585 20.82373 9 C(13) 0.10296 115.74505 41.30071 38.60839 10 C(13) -0.00742 -8.33876 -2.97548 -2.78151 11 H(1) 0.00223 9.97286 3.55856 3.32659 12 H(1) 0.02447 109.38715 39.03205 36.48763 13 H(1) 0.00818 36.57433 13.05063 12.19988 14 C(13) 0.00082 0.92155 0.32883 0.30740 15 H(1) 0.00011 0.46961 0.16757 0.15665 16 H(1) 0.00011 0.50018 0.17848 0.16684 17 H(1) -0.00012 -0.53512 -0.19094 -0.17850 18 O(17) 0.00162 -0.98358 -0.35097 -0.32809 19 O(17) 0.00003 -0.02097 -0.00748 -0.00700 20 H(1) 0.00003 0.14084 0.05025 0.04698 21 O(17) 0.01011 -6.12687 -2.18622 -2.04370 22 H(1) -0.00001 -0.03173 -0.01132 -0.01058 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003168 -0.002137 -0.001030 2 Atom 0.004360 -0.003333 -0.001027 3 Atom 0.002171 -0.001333 -0.000838 4 Atom 0.002908 -0.001711 -0.001197 5 Atom 0.042417 -0.029339 -0.013077 6 Atom 0.011873 -0.013460 0.001587 7 Atom -0.001495 -0.000057 0.001552 8 Atom 0.002172 -0.006117 0.003945 9 Atom -0.402486 -0.494100 0.896586 10 Atom 0.019855 -0.006555 -0.013301 11 Atom -0.002940 0.011056 -0.008117 12 Atom 0.007454 -0.004336 -0.003118 13 Atom 0.014990 -0.007619 -0.007371 14 Atom 0.008734 -0.006441 -0.002293 15 Atom 0.001229 0.001894 -0.003123 16 Atom 0.004073 -0.002728 -0.001345 17 Atom 0.002985 -0.002088 -0.000896 18 Atom 0.008891 -0.004700 -0.004191 19 Atom -0.002502 -0.003316 0.005818 20 Atom 0.002173 0.004011 -0.006184 21 Atom -0.097236 -0.260021 0.357257 22 Atom 0.012946 -0.004460 -0.008486 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000580 -0.001973 0.000516 2 Atom 0.000952 -0.003217 -0.000029 3 Atom 0.001653 -0.001858 -0.000799 4 Atom 0.000393 -0.000489 0.000030 5 Atom -0.000938 0.027423 -0.001014 6 Atom 0.004763 -0.017200 -0.004313 7 Atom 0.009170 -0.008694 -0.008052 8 Atom -0.000414 -0.011594 0.001372 9 Atom 0.090517 0.446893 0.293947 10 Atom -0.016931 0.006380 -0.003908 11 Atom -0.013036 0.001582 -0.001542 12 Atom -0.006573 0.007137 -0.001677 13 Atom -0.006163 -0.007224 0.002861 14 Atom 0.005163 -0.003738 0.002102 15 Atom 0.004216 0.000380 0.000417 16 Atom 0.008676 0.006825 0.006726 17 Atom 0.001847 0.002311 0.001119 18 Atom -0.005931 0.002197 -0.002032 19 Atom -0.005160 -0.000859 0.003755 20 Atom -0.008332 -0.000417 0.000555 21 Atom 0.108799 0.333539 0.196040 22 Atom 0.020975 -0.013837 -0.008783 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0024 -1.255 -0.448 -0.419 -0.0658 0.8924 -0.4465 1 H(1) Bbb -0.0017 -0.898 -0.320 -0.300 0.3834 0.4357 0.8144 Bcc 0.0040 2.153 0.768 0.718 0.9212 -0.1176 -0.3708 Baa -0.0036 -0.477 -0.170 -0.159 -0.2241 0.9351 -0.2746 2 C(13) Bbb -0.0024 -0.321 -0.115 -0.107 0.3645 0.3418 0.8662 Bcc 0.0059 0.798 0.285 0.266 0.9038 0.0940 -0.4174 Baa -0.0020 -1.067 -0.381 -0.356 -0.2933 0.9394 0.1773 3 H(1) Bbb -0.0017 -0.920 -0.328 -0.307 0.4412 -0.0316 0.8969 Bcc 0.0037 1.987 0.709 0.663 0.8481 0.3413 -0.4052 Baa -0.0018 -0.936 -0.334 -0.312 -0.0976 0.9854 -0.1392 4 H(1) Bbb -0.0012 -0.663 -0.237 -0.221 0.1018 0.1490 0.9836 Bcc 0.0030 1.599 0.571 0.533 0.9900 0.0819 -0.1148 Baa -0.0294 -3.948 -1.409 -1.317 -0.0293 0.9934 0.1108 5 C(13) Bbb -0.0243 -3.258 -1.162 -1.087 -0.3792 -0.1136 0.9183 Bcc 0.0537 7.206 2.571 2.404 0.9249 -0.0151 0.3800 Baa -0.0146 -1.961 -0.700 -0.654 -0.0217 0.9716 0.2356 6 C(13) Bbb -0.0111 -1.491 -0.532 -0.497 0.6128 -0.1733 0.7710 Bcc 0.0257 3.452 1.232 1.152 0.7899 0.1611 -0.5916 Baa -0.0102 -5.428 -1.937 -1.811 0.8018 -0.5594 0.2103 7 H(1) Bbb -0.0071 -3.803 -1.357 -1.269 0.2155 0.5988 0.7713 Bcc 0.0173 9.231 3.294 3.079 -0.5574 -0.5731 0.6007 Baa -0.0087 -4.656 -1.661 -1.553 0.7030 -0.2405 0.6693 8 H(1) Bbb -0.0060 -3.223 -1.150 -1.075 0.2176 0.9687 0.1195 Bcc 0.0148 7.878 2.811 2.628 -0.6771 0.0616 0.7333 Baa -0.5537 -74.298 -26.512 -24.783 0.0044 0.9798 -0.2000 9 C(13) Bbb -0.5413 -72.640 -25.920 -24.230 0.9566 -0.0624 -0.2846 Bcc 1.0950 146.939 52.431 49.013 0.2913 0.1900 0.9376 Baa -0.0154 -2.069 -0.738 -0.690 0.2353 0.7315 0.6399 10 C(13) Bbb -0.0140 -1.879 -0.670 -0.627 -0.4039 -0.5253 0.7490 Bcc 0.0294 3.948 1.409 1.317 0.8840 -0.4347 0.1718 Baa -0.0109 -5.795 -2.068 -1.933 0.8462 0.4883 -0.2135 11 H(1) Bbb -0.0082 -4.354 -1.554 -1.452 0.1442 0.1760 0.9738 Bcc 0.0190 10.149 3.622 3.385 -0.5130 0.8548 -0.0785 Baa -0.0081 -4.337 -1.548 -1.447 0.5228 0.6770 -0.5180 12 H(1) Bbb -0.0054 -2.877 -1.027 -0.960 -0.0890 0.6477 0.7567 Bcc 0.0135 7.215 2.574 2.407 0.8478 -0.3495 0.3988 Baa -0.0104 -5.543 -1.978 -1.849 0.0554 -0.6550 0.7536 13 H(1) Bbb -0.0084 -4.504 -1.607 -1.502 0.3708 0.7143 0.5935 Bcc 0.0188 10.047 3.585 3.351 0.9270 -0.2466 -0.2825 Baa -0.0095 -1.270 -0.453 -0.424 -0.3264 0.8476 -0.4184 14 C(13) Bbb -0.0015 -0.207 -0.074 -0.069 0.0854 0.4672 0.8800 Bcc 0.0110 1.477 0.527 0.493 0.9414 0.2515 -0.2248 Baa -0.0032 -1.685 -0.601 -0.562 -0.0368 -0.0517 0.9980 15 H(1) Bbb -0.0027 -1.423 -0.508 -0.475 0.7347 -0.6783 -0.0080 Bcc 0.0058 3.109 1.109 1.037 0.6774 0.7330 0.0630 Baa -0.0095 -5.052 -1.803 -1.685 -0.3272 0.8444 -0.4243 16 H(1) Bbb -0.0059 -3.140 -1.120 -1.047 -0.6372 0.1344 0.7589 Bcc 0.0154 8.192 2.923 2.733 0.6978 0.5186 0.4941 Baa -0.0028 -1.506 -0.537 -0.502 -0.1533 0.9232 -0.3525 17 H(1) Bbb -0.0019 -1.022 -0.365 -0.341 -0.4866 0.2399 0.8400 Bcc 0.0047 2.528 0.902 0.843 0.8601 0.3003 0.4124 Baa -0.0074 0.534 0.191 0.178 0.2719 0.8856 0.3764 18 O(17) Bbb -0.0042 0.305 0.109 0.102 -0.2876 -0.2985 0.9101 Bcc 0.0116 -0.840 -0.300 -0.280 0.9184 -0.3557 0.1735 Baa -0.0084 0.611 0.218 0.204 0.6340 0.7564 -0.1610 19 O(17) Bbb 0.0005 -0.039 -0.014 -0.013 0.7215 -0.5036 0.4752 Bcc 0.0079 -0.572 -0.204 -0.191 -0.2784 0.4175 0.8650 Baa -0.0062 -3.316 -1.183 -1.106 -0.0220 -0.0720 0.9972 20 H(1) Bbb -0.0053 -2.821 -1.007 -0.941 0.7451 0.6638 0.0644 Bcc 0.0115 6.137 2.190 2.047 -0.6666 0.7444 0.0391 Baa -0.3194 23.110 8.246 7.709 -0.2028 0.9627 -0.1789 21 O(17) Bbb -0.2732 19.766 7.053 6.593 0.8680 0.0922 -0.4879 Bcc 0.5925 -42.876 -15.299 -14.302 0.4532 0.2543 0.8544 Baa -0.0185 -9.871 -3.522 -3.293 -0.5802 0.8092 -0.0920 22 H(1) Bbb -0.0149 -7.932 -2.830 -2.646 0.2476 0.2829 0.9266 Bcc 0.0334 17.803 6.352 5.938 0.7759 0.5149 -0.3646 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000719412 -0.002755329 0.002323654 2 6 -0.000736413 -0.000140206 0.000596154 3 1 -0.000401103 0.003037528 0.002512913 4 1 -0.003575600 0.000150772 -0.001562431 5 6 -0.000700166 0.003903922 0.003280372 6 6 0.001137234 -0.000592430 0.000575940 7 1 0.000485320 0.003154677 0.001746427 8 1 -0.000410394 -0.001916619 0.003327802 9 6 -0.001026604 0.006808666 -0.001593129 10 6 -0.000189767 -0.000515414 -0.000165876 11 1 -0.000022644 0.003941663 -0.000195192 12 1 0.003073701 -0.000194299 0.003626447 13 1 0.003060758 -0.000307289 -0.002769231 14 6 -0.000109943 0.000403135 -0.001486089 15 1 -0.000119336 0.003728909 0.001236195 16 1 0.002400765 0.000320175 -0.002591995 17 1 -0.002984105 0.000174718 -0.002462584 18 8 -0.001792754 0.006362824 -0.014264970 19 8 -0.009080460 -0.012358792 0.010166652 20 1 0.010304420 -0.002803699 -0.001311535 21 8 -0.007872905 -0.006696893 0.006211628 22 1 0.009279409 -0.003706018 -0.007201154 ------------------------------------------------------------------- Cartesian Forces: Max 0.014264970 RMS 0.004354822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017542522 RMS 0.003512502 Search for a local minimum. Step number 1 out of a maximum of 112 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 0.00332 0.00345 0.00579 0.00816 Eigenvalues --- 0.00831 0.01087 0.01543 0.01748 0.03769 Eigenvalues --- 0.04202 0.05400 0.05561 0.05574 0.05637 Eigenvalues --- 0.05663 0.05693 0.06855 0.07080 0.07229 Eigenvalues --- 0.09860 0.13189 0.15793 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16819 Eigenvalues --- 0.22015 0.22109 0.23275 0.25000 0.26846 Eigenvalues --- 0.29165 0.29253 0.32778 0.32895 0.32940 Eigenvalues --- 0.33512 0.33690 0.34011 0.34053 0.34107 Eigenvalues --- 0.34196 0.34238 0.34243 0.34248 0.34361 Eigenvalues --- 0.37708 0.38807 0.46337 0.51254 0.53303 RFO step: Lambda=-3.80599372D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05743330 RMS(Int)= 0.00335059 Iteration 2 RMS(Cart)= 0.00328256 RMS(Int)= 0.00001503 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00001493 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06726 -0.00362 0.00000 -0.01043 -0.01043 2.05683 R2 2.07311 -0.00389 0.00000 -0.01133 -0.01133 2.06179 R3 2.07000 -0.00387 0.00000 -0.01119 -0.01119 2.05882 R4 2.89477 -0.00667 0.00000 -0.02250 -0.02250 2.87228 R5 2.94734 -0.00827 0.00000 -0.03039 -0.03039 2.91695 R6 2.89660 -0.00702 0.00000 -0.02374 -0.02374 2.87286 R7 2.73208 -0.01033 0.00000 -0.02637 -0.02637 2.70571 R8 2.07241 -0.00362 0.00000 -0.01050 -0.01050 2.06191 R9 2.08162 -0.00381 0.00000 -0.01125 -0.01125 2.07037 R10 2.82742 -0.00643 0.00000 -0.01939 -0.01939 2.80803 R11 2.82536 -0.00658 0.00000 -0.01977 -0.01977 2.80559 R12 2.63753 -0.01054 0.00000 -0.02256 -0.02256 2.61497 R13 2.06913 -0.00387 0.00000 -0.01117 -0.01117 2.05796 R14 2.09157 -0.00467 0.00000 -0.01402 -0.01402 2.07755 R15 2.07857 -0.00405 0.00000 -0.01188 -0.01188 2.06669 R16 2.07150 -0.00389 0.00000 -0.01127 -0.01127 2.06023 R17 2.06921 -0.00345 0.00000 -0.00997 -0.00997 2.05925 R18 2.06931 -0.00383 0.00000 -0.01107 -0.01107 2.05824 R19 2.74792 -0.01754 0.00000 -0.04606 -0.04606 2.70187 R20 1.85321 -0.01071 0.00000 -0.02075 -0.02075 1.83246 R21 1.83372 -0.01225 0.00000 -0.02282 -0.02282 1.81090 A1 1.89407 0.00064 0.00000 0.00308 0.00307 1.89714 A2 1.89181 0.00064 0.00000 0.00477 0.00477 1.89658 A3 1.92747 -0.00059 0.00000 -0.00357 -0.00358 1.92389 A4 1.89260 0.00065 0.00000 0.00394 0.00394 1.89653 A5 1.93357 -0.00082 0.00000 -0.00543 -0.00544 1.92813 A6 1.92330 -0.00046 0.00000 -0.00237 -0.00237 1.92093 A7 1.92480 0.00034 0.00000 -0.00044 -0.00044 1.92436 A8 1.94648 0.00023 0.00000 0.00255 0.00253 1.94901 A9 1.92319 -0.00006 0.00000 0.00286 0.00284 1.92603 A10 1.94343 -0.00082 0.00000 -0.00733 -0.00732 1.93611 A11 1.94245 -0.00034 0.00000 -0.00410 -0.00409 1.93836 A12 1.77948 0.00065 0.00000 0.00693 0.00691 1.78638 A13 1.87255 0.00049 0.00000 -0.00131 -0.00136 1.87119 A14 1.88572 0.00092 0.00000 0.00550 0.00552 1.89124 A15 2.02426 -0.00283 0.00000 -0.01452 -0.01455 2.00972 A16 1.85946 -0.00004 0.00000 0.00692 0.00691 1.86637 A17 1.90496 0.00076 0.00000 0.00000 -0.00007 1.90488 A18 1.90982 0.00088 0.00000 0.00504 0.00506 1.91488 A19 2.15315 -0.00135 0.00000 -0.00354 -0.00358 2.14957 A20 1.95610 0.00141 0.00000 0.00849 0.00848 1.96458 A21 2.02830 -0.00002 0.00000 0.00218 0.00216 2.03046 A22 1.93256 -0.00072 0.00000 -0.00441 -0.00443 1.92814 A23 1.95940 -0.00093 0.00000 -0.00576 -0.00577 1.95362 A24 1.95157 -0.00082 0.00000 -0.00490 -0.00492 1.94666 A25 1.87694 0.00084 0.00000 0.00489 0.00487 1.88181 A26 1.87247 0.00085 0.00000 0.00542 0.00541 1.87788 A27 1.86657 0.00096 0.00000 0.00591 0.00590 1.87247 A28 1.91958 -0.00056 0.00000 -0.00363 -0.00364 1.91594 A29 1.93526 -0.00092 0.00000 -0.00595 -0.00596 1.92930 A30 1.92508 -0.00046 0.00000 -0.00225 -0.00225 1.92283 A31 1.89839 0.00063 0.00000 0.00275 0.00273 1.90112 A32 1.89042 0.00060 0.00000 0.00437 0.00437 1.89479 A33 1.89420 0.00077 0.00000 0.00513 0.00512 1.89932 A34 1.92023 -0.00408 0.00000 -0.01608 -0.01608 1.90415 A35 1.73616 -0.00075 0.00000 -0.00456 -0.00456 1.73160 A36 1.92366 -0.00233 0.00000 -0.01420 -0.01420 1.90946 D1 1.10456 0.00003 0.00000 -0.00249 -0.00248 1.10208 D2 -3.00982 -0.00061 0.00000 -0.01045 -0.01045 -3.02026 D3 -1.04671 0.00027 0.00000 0.00105 0.00105 -1.04566 D4 -0.99451 0.00015 0.00000 -0.00046 -0.00046 -0.99497 D5 1.17430 -0.00049 0.00000 -0.00842 -0.00842 1.16587 D6 3.13741 0.00040 0.00000 0.00307 0.00307 3.14047 D7 -3.08901 0.00016 0.00000 -0.00035 -0.00035 -3.08936 D8 -0.92020 -0.00048 0.00000 -0.00831 -0.00831 -0.92852 D9 1.04291 0.00040 0.00000 0.00318 0.00318 1.04609 D10 1.20750 0.00024 0.00000 -0.02100 -0.02100 1.18649 D11 -0.79120 -0.00041 0.00000 -0.03107 -0.03107 -0.82228 D12 -2.94180 -0.00030 0.00000 -0.03182 -0.03180 -2.97359 D13 -0.96307 0.00028 0.00000 -0.01873 -0.01874 -0.98180 D14 -2.96177 -0.00036 0.00000 -0.02880 -0.02880 -2.99058 D15 1.17082 -0.00026 0.00000 -0.02955 -0.02953 1.14129 D16 -2.93568 0.00017 0.00000 -0.02047 -0.02049 -2.95617 D17 1.34880 -0.00048 0.00000 -0.03055 -0.03056 1.31824 D18 -0.80179 -0.00037 0.00000 -0.03130 -0.03128 -0.83307 D19 -1.01490 0.00006 0.00000 0.00569 0.00570 -1.00921 D20 -3.11530 0.00023 0.00000 0.00846 0.00847 -3.10683 D21 1.06913 0.00016 0.00000 0.00739 0.00740 1.07652 D22 1.14339 0.00007 0.00000 0.00160 0.00161 1.14500 D23 -0.95700 0.00024 0.00000 0.00438 0.00438 -0.95262 D24 -3.05577 0.00017 0.00000 0.00331 0.00331 -3.05246 D25 -3.06682 -0.00034 0.00000 -0.00263 -0.00264 -3.06946 D26 1.11597 -0.00017 0.00000 0.00015 0.00013 1.11610 D27 -0.98279 -0.00023 0.00000 -0.00092 -0.00094 -0.98373 D28 1.13189 -0.00037 0.00000 -0.01873 -0.01874 1.11315 D29 -1.00905 -0.00053 0.00000 -0.01735 -0.01736 -1.02640 D30 -3.08272 0.00021 0.00000 -0.01083 -0.01082 -3.09353 D31 -2.29855 0.00044 0.00000 0.02408 0.02407 -2.27448 D32 1.42057 0.00028 0.00000 0.01012 0.01010 1.43067 D33 -0.18189 -0.00030 0.00000 0.01217 0.01218 -0.16971 D34 -2.74595 -0.00047 0.00000 -0.00179 -0.00179 -2.74774 D35 1.84669 0.00057 0.00000 0.02330 0.02331 1.87000 D36 -0.71737 0.00040 0.00000 0.00934 0.00934 -0.70803 D37 0.75689 -0.00032 0.00000 -0.00843 -0.00842 0.74847 D38 -1.34113 -0.00026 0.00000 -0.00770 -0.00769 -1.34882 D39 2.84400 -0.00027 0.00000 -0.00781 -0.00780 2.83620 D40 -2.98383 0.00025 0.00000 0.00781 0.00780 -2.97603 D41 1.20133 0.00031 0.00000 0.00854 0.00853 1.20987 D42 -0.89672 0.00030 0.00000 0.00843 0.00842 -0.88830 D43 -3.04531 -0.00033 0.00000 -0.00155 -0.00151 -3.04683 D44 0.62941 0.00004 0.00000 -0.01218 -0.01221 0.61720 D45 1.64107 -0.00172 0.00000 -0.17940 -0.17940 1.46168 Item Value Threshold Converged? Maximum Force 0.017543 0.000450 NO RMS Force 0.003513 0.000300 NO Maximum Displacement 0.328821 0.001800 NO RMS Displacement 0.057712 0.001200 NO Predicted change in Energy=-2.002070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.261037 0.351775 -1.573501 2 6 0 2.210556 -0.520695 -0.924717 3 1 0 2.135012 -1.414528 -1.545805 4 1 0 3.130353 -0.576720 -0.343515 5 6 0 1.012251 -0.416106 0.004452 6 6 0 -0.298012 -0.411890 -0.811540 7 1 0 -0.405292 -1.402974 -1.255135 8 1 0 -0.187059 0.297737 -1.638850 9 6 0 -1.523911 -0.089907 -0.035949 10 6 0 -2.757929 -0.913694 -0.088557 11 1 0 -2.510010 -1.973637 -0.056442 12 1 0 -3.334980 -0.730800 -1.006288 13 1 0 -3.417814 -0.702741 0.757676 14 6 0 1.004600 -1.530643 1.038332 15 1 0 1.002638 -2.498784 0.537038 16 1 0 0.120676 -1.458713 1.671550 17 1 0 1.892552 -1.466898 1.665847 18 8 0 1.114737 0.756792 0.819231 19 8 0 1.069289 1.914172 -0.019002 20 1 0 0.107888 2.002747 -0.109402 21 8 0 -1.701582 1.271713 0.135174 22 1 0 -2.453226 1.425011 0.709493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088426 0.000000 3 H 1.771009 1.091052 0.000000 4 H 1.769372 1.089478 1.771477 0.000000 5 C 2.153843 1.519943 2.158873 2.152495 0.000000 6 C 2.777139 2.513476 2.732038 3.464088 1.543584 7 H 3.207773 2.780332 2.556905 3.743599 2.137731 8 H 2.449564 2.632180 2.886611 3.667123 2.156005 9 C 4.109133 3.862865 4.173967 4.689750 2.557373 10 C 5.384839 5.053657 5.129842 5.903425 3.804012 11 H 5.520135 5.014846 4.909891 5.817859 3.851744 12 H 5.727923 5.550114 5.538896 6.501042 4.474265 13 H 6.228622 5.877255 6.053638 6.641310 4.502775 14 C 3.455981 2.515529 2.822956 2.708930 1.520250 15 H 3.763459 2.740187 2.606936 2.999479 2.149718 16 H 4.288282 3.462380 3.796165 3.727808 2.158970 17 H 3.733193 2.776230 3.221217 2.522321 2.153910 18 O 2.683879 2.423664 3.368825 2.681966 1.431802 19 O 2.505557 2.837497 3.814071 3.249283 2.331094 20 H 3.083074 3.384333 4.224956 3.980422 2.584896 21 O 4.412279 4.431808 4.976046 5.195522 3.198549 22 H 5.346791 5.311052 5.848186 6.024293 3.987020 6 7 8 9 10 6 C 0.000000 7 H 1.091116 0.000000 8 H 1.095592 1.757065 0.000000 9 C 1.485948 2.112314 2.122906 0.000000 10 C 2.612604 2.671180 3.237336 1.484653 0.000000 11 H 2.811078 2.488445 3.613759 2.126323 1.089025 12 H 3.059870 3.016093 3.371562 2.152272 1.099394 13 H 3.504311 3.690126 4.145126 2.142960 1.093645 14 C 2.523972 2.695197 3.454030 3.102122 3.975818 15 H 2.804546 2.528824 3.737699 3.537577 4.128649 16 H 2.727063 2.974094 3.760128 2.737489 3.417805 17 H 3.471176 3.717030 4.284827 4.057639 5.001094 18 O 2.453791 3.358283 2.819142 2.900119 4.314179 19 O 2.812151 3.834823 2.610590 3.277393 4.759124 20 H 2.547199 3.629737 2.309386 2.654687 4.088884 21 O 2.387634 3.281353 2.527760 1.383785 2.437607 22 H 3.214450 4.006407 3.452676 1.927249 2.489833 11 12 13 14 15 11 H 0.000000 12 H 1.768454 0.000000 13 H 1.761271 1.766131 0.000000 14 C 3.707729 4.863350 4.507985 0.000000 15 H 3.600929 4.931790 4.776489 1.090228 0.000000 16 H 3.189297 4.431956 3.731966 1.089706 1.773900 17 H 4.754536 5.916861 5.441388 1.089173 1.769448 18 O 4.621778 5.034425 4.762147 2.300542 3.269705 19 O 5.284680 5.231462 5.252195 3.604011 4.448348 20 H 4.761074 4.486650 4.527921 3.821810 4.634894 21 O 3.350011 2.825063 2.689132 3.999039 4.657354 22 H 3.484350 2.892908 2.336682 4.560766 5.231530 16 17 18 19 20 16 H 0.000000 17 H 1.771904 0.000000 18 O 2.573532 2.503308 0.000000 19 O 3.890268 3.866280 1.429766 0.000000 20 H 3.892771 4.286605 1.851624 0.969695 0.000000 21 O 3.624404 4.770823 2.943592 2.848552 1.966828 22 H 3.983264 5.306934 3.631655 3.630164 2.750213 21 22 21 O 0.000000 22 H 0.958285 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.278406 0.324367 1.557582 2 6 0 -2.210926 -0.548501 0.910883 3 1 0 -2.129676 -1.440232 1.534267 4 1 0 -3.124607 -0.617233 0.321454 5 6 0 -1.005639 -0.430253 -0.007555 6 6 0 0.296981 -0.407949 0.820294 7 1 0 0.412816 -1.396823 1.266660 8 1 0 0.169483 0.301626 1.645261 9 6 0 1.525696 -0.071710 0.055280 10 6 0 2.769563 -0.879621 0.120602 11 1 0 2.535449 -1.942690 0.088179 12 1 0 3.335861 -0.687818 1.043200 13 1 0 3.434388 -0.661734 -0.719988 14 6 0 -0.974398 -1.546374 -1.039280 15 1 0 -0.964686 -2.513550 -0.536216 16 1 0 -0.085733 -1.464278 -1.664575 17 1 0 -1.857339 -1.495020 -1.674949 18 8 0 -1.115613 0.739845 -0.825378 19 8 0 -1.092525 1.899147 0.011113 20 1 0 -0.133191 2.000115 0.110078 21 8 0 1.687583 1.291767 -0.116715 22 1 0 2.442414 1.453641 -0.684464 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2531078 1.2410724 0.9860586 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.0278509711 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.0136240307 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.01D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.001993 0.003589 -0.006859 Ang= 0.92 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.034842962 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000242294 -0.000328943 -0.000028996 2 6 0.000698941 -0.000588040 -0.000635851 3 1 0.000141411 0.000040206 0.000075343 4 1 0.000114577 0.000020236 -0.000181766 5 6 0.001480617 -0.000008110 0.003361652 6 6 -0.000945023 -0.001667668 -0.000081437 7 1 0.000102774 0.000538311 -0.000535160 8 1 -0.000227574 -0.000499950 -0.000766957 9 6 -0.001027277 0.003118132 -0.000778140 10 6 -0.000084511 -0.000953303 0.000526466 11 1 -0.000167382 0.000033560 0.000037136 12 1 -0.000084026 -0.000034814 -0.000041061 13 1 -0.000149525 -0.000156141 0.000004141 14 6 0.000040420 -0.001189442 -0.000322247 15 1 -0.000029201 -0.000139560 0.000308467 16 1 0.000077814 -0.000101280 0.000102054 17 1 -0.000063425 -0.000108396 0.000042899 18 8 0.001260133 0.002978317 -0.005121093 19 8 -0.003095897 -0.004305007 0.003096090 20 1 0.000951995 0.005758923 0.001909666 21 8 0.000004614 -0.003894213 -0.000802931 22 1 0.000758252 0.001487182 -0.000168276 ------------------------------------------------------------------- Cartesian Forces: Max 0.005758923 RMS 0.001582120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014849147 RMS 0.002074179 Search for a local minimum. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.92D-04 DEPred=-2.00D-03 R= 3.95D-01 Trust test= 3.95D-01 RLast= 2.28D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00332 0.00345 0.00801 0.00831 Eigenvalues --- 0.00968 0.01197 0.01535 0.01754 0.03859 Eigenvalues --- 0.04174 0.05463 0.05611 0.05625 0.05665 Eigenvalues --- 0.05696 0.05745 0.06911 0.07140 0.07282 Eigenvalues --- 0.09723 0.13047 0.14926 0.15836 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16427 0.16867 Eigenvalues --- 0.20760 0.22242 0.22434 0.23412 0.27473 Eigenvalues --- 0.29209 0.30258 0.32784 0.32915 0.33273 Eigenvalues --- 0.33573 0.33777 0.34027 0.34068 0.34141 Eigenvalues --- 0.34211 0.34240 0.34246 0.34340 0.35111 Eigenvalues --- 0.36193 0.41332 0.45128 0.50513 0.52753 RFO step: Lambda=-4.24068620D-03 EMin= 2.36208910D-03 Quartic linear search produced a step of -0.36838. Iteration 1 RMS(Cart)= 0.06944127 RMS(Int)= 0.02664223 Iteration 2 RMS(Cart)= 0.03360076 RMS(Int)= 0.00734724 Iteration 3 RMS(Cart)= 0.01155697 RMS(Int)= 0.00039620 Iteration 4 RMS(Cart)= 0.00041234 RMS(Int)= 0.00002590 Iteration 5 RMS(Cart)= 0.00000048 RMS(Int)= 0.00002590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05683 -0.00023 0.00384 -0.01714 -0.01330 2.04353 R2 2.06179 -0.00009 0.00417 -0.01829 -0.01412 2.04767 R3 2.05882 0.00000 0.00412 -0.01790 -0.01378 2.04503 R4 2.87228 0.00147 0.00829 -0.03260 -0.02431 2.84796 R5 2.91695 0.00292 0.01119 -0.04131 -0.03011 2.88684 R6 2.87286 0.00122 0.00875 -0.03517 -0.02642 2.84643 R7 2.70571 0.00350 0.00971 -0.03623 -0.02652 2.67919 R8 2.06191 -0.00028 0.00387 -0.01736 -0.01349 2.04842 R9 2.07037 0.00023 0.00415 -0.01755 -0.01340 2.05697 R10 2.80803 -0.00011 0.00714 -0.03123 -0.02409 2.78394 R11 2.80559 0.00100 0.00728 -0.02961 -0.02232 2.78326 R12 2.61497 -0.00259 0.00831 -0.03991 -0.03160 2.58337 R13 2.05796 -0.00007 0.00412 -0.01801 -0.01390 2.04406 R14 2.07755 0.00007 0.00516 -0.02228 -0.01712 2.06044 R15 2.06669 0.00006 0.00437 -0.01888 -0.01450 2.05219 R16 2.06023 -0.00002 0.00415 -0.01807 -0.01392 2.04631 R17 2.05925 -0.00001 0.00367 -0.01597 -0.01230 2.04695 R18 2.05824 -0.00003 0.00408 -0.01778 -0.01370 2.04454 R19 2.70187 -0.00169 0.01697 -0.07675 -0.05979 2.64208 R20 1.83246 -0.00060 0.00764 -0.03408 -0.02644 1.80602 R21 1.81090 -0.00046 0.00841 -0.03721 -0.02881 1.78209 A1 1.89714 -0.00021 -0.00113 0.00420 0.00306 1.90021 A2 1.89658 -0.00028 -0.00176 0.00654 0.00478 1.90136 A3 1.92389 0.00043 0.00132 -0.00372 -0.00240 1.92148 A4 1.89653 -0.00018 -0.00145 0.00514 0.00369 1.90022 A5 1.92813 0.00001 0.00200 -0.00868 -0.00668 1.92145 A6 1.92093 0.00020 0.00087 -0.00303 -0.00216 1.91876 A7 1.92436 -0.00108 0.00016 -0.00547 -0.00546 1.91890 A8 1.94901 0.00034 -0.00093 -0.00283 -0.00388 1.94513 A9 1.92603 -0.00017 -0.00105 0.00603 0.00499 1.93103 A10 1.93611 -0.00040 0.00270 -0.01637 -0.01374 1.92237 A11 1.93836 0.00241 0.00151 0.01340 0.01494 1.95330 A12 1.78638 -0.00102 -0.00254 0.00641 0.00395 1.79033 A13 1.87119 -0.00088 0.00050 -0.00443 -0.00393 1.86726 A14 1.89124 0.00029 -0.00203 0.01108 0.00905 1.90030 A15 2.00972 0.00171 0.00536 -0.01646 -0.01110 1.99862 A16 1.86637 -0.00028 -0.00254 0.00419 0.00165 1.86802 A17 1.90488 0.00014 0.00003 0.00310 0.00311 1.90799 A18 1.91488 -0.00109 -0.00186 0.00373 0.00188 1.91677 A19 2.14957 0.00117 0.00132 -0.00342 -0.00211 2.14746 A20 1.96458 -0.00272 -0.00312 0.00442 0.00128 1.96586 A21 2.03046 0.00160 -0.00079 0.00717 0.00638 2.03684 A22 1.92814 0.00015 0.00163 -0.00645 -0.00483 1.92331 A23 1.95362 0.00002 0.00213 -0.00905 -0.00693 1.94669 A24 1.94666 0.00024 0.00181 -0.00682 -0.00501 1.94164 A25 1.88181 -0.00010 -0.00179 0.00727 0.00546 1.88727 A26 1.87788 -0.00021 -0.00199 0.00763 0.00564 1.88352 A27 1.87247 -0.00013 -0.00217 0.00887 0.00668 1.87916 A28 1.91594 0.00045 0.00134 -0.00375 -0.00242 1.91353 A29 1.92930 0.00011 0.00220 -0.00902 -0.00684 1.92246 A30 1.92283 0.00007 0.00083 -0.00347 -0.00264 1.92019 A31 1.90112 -0.00025 -0.00101 0.00356 0.00255 1.90366 A32 1.89479 -0.00023 -0.00161 0.00602 0.00441 1.89920 A33 1.89932 -0.00015 -0.00189 0.00710 0.00520 1.90452 A34 1.90415 0.01485 0.00592 0.01368 0.01960 1.92375 A35 1.73160 0.00670 0.00168 0.02023 0.02191 1.75351 A36 1.90946 0.00287 0.00523 -0.01070 -0.00547 1.90399 D1 1.10208 0.00104 0.00091 0.00700 0.00791 1.10999 D2 -3.02026 -0.00002 0.00385 -0.02010 -0.01625 -3.03651 D3 -1.04566 -0.00116 -0.00039 -0.01034 -0.01072 -1.05637 D4 -0.99497 0.00101 0.00017 0.00974 0.00991 -0.98507 D5 1.16587 -0.00005 0.00310 -0.01735 -0.01425 1.15162 D6 3.14047 -0.00119 -0.00113 -0.00759 -0.00872 3.13176 D7 -3.08936 0.00109 0.00013 0.01082 0.01095 -3.07842 D8 -0.92852 0.00004 0.00306 -0.01627 -0.01321 -0.94173 D9 1.04609 -0.00111 -0.00117 -0.00651 -0.00768 1.03841 D10 1.18649 -0.00042 0.00774 0.01889 0.02664 1.21313 D11 -0.82228 0.00022 0.01145 0.01075 0.02222 -0.80006 D12 -2.97359 0.00023 0.01171 0.00883 0.02059 -2.95301 D13 -0.98180 0.00020 0.00690 0.03800 0.04484 -0.93697 D14 -2.99058 0.00084 0.01061 0.02987 0.04042 -2.95015 D15 1.14129 0.00084 0.01088 0.02795 0.03879 1.18008 D16 -2.95617 0.00027 0.00755 0.03194 0.03950 -2.91667 D17 1.31824 0.00091 0.01126 0.02381 0.03509 1.35333 D18 -0.83307 0.00091 0.01152 0.02188 0.03345 -0.79962 D19 -1.00921 0.00026 -0.00210 0.00927 0.00715 -1.00205 D20 -3.10683 0.00022 -0.00312 0.01298 0.00983 -3.09699 D21 1.07652 0.00030 -0.00273 0.01219 0.00944 1.08597 D22 1.14500 -0.00118 -0.00059 -0.01179 -0.01236 1.13264 D23 -0.95262 -0.00123 -0.00161 -0.00808 -0.00968 -0.96230 D24 -3.05246 -0.00115 -0.00122 -0.00887 -0.01007 -3.06253 D25 -3.06946 0.00088 0.00097 -0.00012 0.00086 -3.06860 D26 1.11610 0.00084 -0.00005 0.00359 0.00354 1.11965 D27 -0.98373 0.00091 0.00035 0.00280 0.00315 -0.98058 D28 1.11315 0.00128 0.00690 0.03237 0.03932 1.15247 D29 -1.02640 0.00112 0.00639 0.02595 0.03234 -0.99406 D30 -3.09353 0.00104 0.00398 0.03533 0.03928 -3.05426 D31 -2.27448 0.00094 -0.00887 0.05787 0.04900 -2.22548 D32 1.43067 0.00046 -0.00372 0.04018 0.03648 1.46715 D33 -0.16971 0.00107 -0.00449 0.04325 0.03874 -0.13096 D34 -2.74774 0.00059 0.00066 0.02556 0.02622 -2.72152 D35 1.87000 0.00019 -0.00859 0.05223 0.04363 1.91363 D36 -0.70803 -0.00029 -0.00344 0.03454 0.03111 -0.67692 D37 0.74847 0.00038 0.00310 -0.00913 -0.00603 0.74244 D38 -1.34882 0.00040 0.00283 -0.00791 -0.00509 -1.35391 D39 2.83620 0.00037 0.00287 -0.00827 -0.00541 2.83079 D40 -2.97603 -0.00038 -0.00288 0.00820 0.00533 -2.97070 D41 1.20987 -0.00037 -0.00314 0.00941 0.00627 1.21614 D42 -0.88830 -0.00039 -0.00310 0.00905 0.00595 -0.88234 D43 -3.04683 0.00046 0.00056 0.00469 0.00525 -3.04158 D44 0.61720 0.00004 0.00450 -0.00810 -0.00360 0.61360 D45 1.46168 0.00886 0.06609 0.39848 0.46457 1.92625 Item Value Threshold Converged? Maximum Force 0.014849 0.000450 NO RMS Force 0.002074 0.000300 NO Maximum Displacement 0.705624 0.001800 NO RMS Displacement 0.101129 0.001200 NO Predicted change in Energy=-2.996079D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.239196 0.328185 -1.584120 2 6 0 2.188588 -0.532179 -0.930966 3 1 0 2.110008 -1.427563 -1.536160 4 1 0 3.097886 -0.583402 -0.346432 5 6 0 0.995754 -0.418821 -0.016867 6 6 0 -0.292905 -0.436948 -0.837072 7 1 0 -0.399838 -1.438865 -1.236739 8 1 0 -0.179419 0.234562 -1.686207 9 6 0 -1.505196 -0.082800 -0.078622 10 6 0 -2.713270 -0.925015 -0.056521 11 1 0 -2.440388 -1.966889 0.043705 12 1 0 -3.295872 -0.813317 -0.971361 13 1 0 -3.357909 -0.666682 0.778366 14 6 0 0.976692 -1.526500 1.003684 15 1 0 0.977588 -2.485216 0.500243 16 1 0 0.088919 -1.451042 1.619705 17 1 0 1.852794 -1.463239 1.635350 18 8 0 1.093122 0.742833 0.790071 19 8 0 1.009067 1.890913 -0.003408 20 1 0 0.154371 2.224622 0.263998 21 8 0 -1.696510 1.268113 0.006752 22 1 0 -2.430904 1.440466 0.572689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.081387 0.000000 3 H 1.761148 1.083580 0.000000 4 H 1.760741 1.082185 1.761806 0.000000 5 C 2.135520 1.507077 2.137142 2.134164 0.000000 6 C 2.748644 2.485094 2.691474 3.429233 1.527648 7 H 3.194940 2.759625 2.527668 3.709250 2.115717 8 H 2.422579 2.601104 2.833135 3.633839 2.143511 9 C 4.056588 3.817392 4.123410 4.637962 2.524178 10 C 5.332071 4.994716 5.070098 5.828402 3.743616 11 H 5.460374 4.943257 4.846952 5.721775 3.769251 12 H 5.684670 5.491810 5.469903 6.428338 4.414152 13 H 6.156191 5.805475 5.986158 6.553579 4.432630 14 C 3.424982 2.490028 2.782985 2.685463 1.506267 15 H 3.721753 2.707256 2.558895 2.971434 2.130193 16 H 4.248980 3.429117 3.747644 3.697618 2.136867 17 H 3.704523 2.750565 3.182123 2.500366 2.134279 18 O 2.668746 2.405758 3.340064 2.658875 1.417769 19 O 2.540470 2.850090 3.817550 3.256235 2.309811 20 H 3.370238 3.628489 4.517028 4.113624 2.788297 21 O 4.347886 4.383418 4.912924 5.151609 3.177198 22 H 5.262967 5.243283 5.769984 5.958887 3.942906 6 7 8 9 10 6 C 0.000000 7 H 1.083978 0.000000 8 H 1.088501 1.746701 0.000000 9 C 1.473200 2.098086 2.107779 0.000000 10 C 2.589524 2.647437 3.228141 1.472839 0.000000 11 H 2.779959 2.466209 3.598744 2.106974 1.081671 12 H 3.029438 2.974685 3.364719 2.130060 1.090337 13 H 3.472271 3.661571 4.121791 2.123180 1.085971 14 C 2.487445 2.630971 3.416643 3.068457 3.886082 15 H 2.756441 2.451378 3.676469 3.502985 4.045571 16 H 2.685132 2.897983 3.720527 2.701408 3.307371 17 H 3.430768 3.650184 4.247960 4.014899 4.899087 18 O 2.441424 3.331170 2.830134 2.861390 4.241114 19 O 2.794470 3.820150 2.643448 3.197299 4.667768 20 H 2.914853 3.997562 2.806253 2.862822 4.271570 21 O 2.364186 3.248901 2.497179 1.367060 2.418184 22 H 3.175397 3.961036 3.409692 1.897756 2.463967 11 12 13 14 15 11 H 0.000000 12 H 1.758676 0.000000 13 H 1.752744 1.756956 0.000000 14 C 3.576581 4.760697 4.424796 0.000000 15 H 3.487068 4.819058 4.709666 1.082863 0.000000 16 H 3.024445 4.310119 3.633689 1.083197 1.764213 17 H 4.606344 5.807418 5.340445 1.081924 1.760367 18 O 4.515013 4.978706 4.668891 2.282336 3.243093 19 O 5.175287 5.175161 5.120834 3.562863 4.405129 20 H 4.934579 4.760185 4.578245 3.910788 4.787074 21 O 3.319632 2.801252 2.664408 3.993712 4.634847 22 H 3.448185 2.865623 2.311215 4.538761 5.199427 16 17 18 19 20 16 H 0.000000 17 H 1.763986 0.000000 18 O 2.551431 2.481603 0.000000 19 O 3.827510 3.827237 1.398128 0.000000 20 H 3.918256 4.285507 1.831312 0.955705 0.000000 21 O 3.630864 4.765519 2.944750 2.776351 2.099249 22 H 3.975747 5.283069 3.598986 3.516843 2.719161 21 22 21 O 0.000000 22 H 0.943040 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.254746 0.325368 1.557088 2 6 0 -2.197116 -0.535337 0.904966 3 1 0 -2.117916 -1.429860 1.511351 4 1 0 -3.103135 -0.590897 0.315757 5 6 0 -1.000029 -0.417737 -0.003017 6 6 0 0.284409 -0.429724 0.823895 7 1 0 0.393480 -1.430837 1.224997 8 1 0 0.163678 0.242032 1.671836 9 6 0 1.499129 -0.071120 0.071448 10 6 0 2.710837 -0.908253 0.056374 11 1 0 2.442872 -1.951354 -0.044350 12 1 0 3.288195 -0.793311 0.974132 13 1 0 3.358719 -0.647923 -0.775377 14 6 0 -0.970990 -1.526204 -1.022476 15 1 0 -0.970468 -2.484482 -0.518199 16 1 0 -0.080349 -1.447534 -1.633938 17 1 0 -1.844052 -1.467183 -1.658745 18 8 0 -1.098088 0.742800 -0.811476 19 8 0 -1.023000 1.891908 -0.018585 20 1 0 -0.168338 2.228987 -0.281836 21 8 0 1.685192 1.280513 -0.014123 22 1 0 2.421789 1.455474 -0.576385 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2702534 1.2795118 1.0073803 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 518.7970518835 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 518.7827376714 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.88D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.003985 0.000600 0.005246 Ang= -0.76 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.031640591 A.U. after 15 cycles NFock= 15 Conv=0.25D-08 -V/T= 2.0050 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001090911 0.003535385 -0.003538099 2 6 0.002690285 0.000404845 -0.000811528 3 1 0.000511964 -0.003613305 -0.003207340 4 1 0.004931352 -0.000230339 0.001761612 5 6 -0.000468533 -0.001703462 -0.001160272 6 6 -0.001606791 0.000033458 -0.002647959 7 1 -0.000484748 -0.004103103 -0.002628784 8 1 0.000259617 0.003069344 -0.003093041 9 6 0.001940737 -0.001439334 -0.000228237 10 6 -0.000103368 -0.001045102 0.001529561 11 1 0.000155518 -0.004966311 0.000469565 12 1 -0.004204922 -0.000128611 -0.004745496 13 1 -0.004064931 0.000281818 0.003678824 14 6 0.000615995 -0.002153784 0.002516823 15 1 0.000233483 -0.004616142 -0.001354233 16 1 -0.003222065 -0.000451011 0.003285778 17 1 0.003634345 -0.000650750 0.003675969 18 8 0.002506266 -0.006757191 0.013380229 19 8 0.011255524 0.012382104 -0.008630938 20 1 -0.009780012 0.001218214 -0.002431784 21 8 0.007774136 0.006616756 -0.004842584 22 1 -0.013664764 0.004316520 0.009021935 ------------------------------------------------------------------- Cartesian Forces: Max 0.013664764 RMS 0.004659715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017357640 RMS 0.004648845 Search for a local minimum. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.20D-03 DEPred=-3.00D-03 R=-1.07D+00 Trust test=-1.07D+00 RLast= 5.06D-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 -0.72082. Iteration 1 RMS(Cart)= 0.05266682 RMS(Int)= 0.01464445 Iteration 2 RMS(Cart)= 0.02511217 RMS(Int)= 0.00189085 Iteration 3 RMS(Cart)= 0.00184479 RMS(Int)= 0.00000611 Iteration 4 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000542 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04353 0.00500 0.00959 0.00000 0.00959 2.05311 R2 2.04767 0.00474 0.01018 0.00000 0.01018 2.05785 R3 2.04503 0.00511 0.00993 0.00000 0.00993 2.05497 R4 2.84796 0.01081 0.01753 0.00000 0.01753 2.86549 R5 2.88684 0.01365 0.02171 0.00000 0.02171 2.90854 R6 2.84643 0.01128 0.01905 0.00000 0.01905 2.86548 R7 2.67919 0.00720 0.01912 0.00000 0.01912 2.69831 R8 2.04842 0.00481 0.00972 0.00000 0.00972 2.05814 R9 2.05697 0.00433 0.00966 0.00000 0.00966 2.06663 R10 2.78394 0.01340 0.01736 0.00000 0.01736 2.80131 R11 2.78326 0.01010 0.01609 0.00000 0.01609 2.79935 R12 2.58337 0.01189 0.02278 0.00000 0.02278 2.60615 R13 2.04406 0.00487 0.01002 0.00000 0.01002 2.05408 R14 2.06044 0.00622 0.01234 0.00000 0.01234 2.07278 R15 2.05219 0.00531 0.01045 0.00000 0.01045 2.06264 R16 2.04631 0.00472 0.01003 0.00000 0.01003 2.05635 R17 2.04695 0.00448 0.00887 0.00000 0.00887 2.05581 R18 2.04454 0.00505 0.00988 0.00000 0.00988 2.05441 R19 2.64208 0.01736 0.04310 0.00000 0.04310 2.68517 R20 1.80602 0.00849 0.01906 0.00000 0.01906 1.82508 R21 1.78209 0.01684 0.02077 0.00000 0.02077 1.80285 A1 1.90021 -0.00116 -0.00221 0.00000 -0.00220 1.89800 A2 1.90136 -0.00116 -0.00345 0.00000 -0.00345 1.89792 A3 1.92148 0.00105 0.00173 0.00000 0.00173 1.92322 A4 1.90022 -0.00109 -0.00266 0.00000 -0.00266 1.89757 A5 1.92145 0.00102 0.00482 0.00000 0.00482 1.92627 A6 1.91876 0.00127 0.00156 0.00000 0.00156 1.92032 A7 1.91890 0.00206 0.00393 0.00000 0.00396 1.92287 A8 1.94513 -0.00095 0.00280 0.00000 0.00282 1.94795 A9 1.93103 -0.00153 -0.00360 0.00000 -0.00360 1.92743 A10 1.92237 -0.00023 0.00990 0.00000 0.00992 1.93228 A11 1.95330 -0.00118 -0.01077 0.00000 -0.01077 1.94252 A12 1.79033 0.00170 -0.00285 0.00000 -0.00286 1.78747 A13 1.86726 -0.00117 0.00283 0.00000 0.00283 1.87010 A14 1.90030 -0.00153 -0.00653 0.00000 -0.00653 1.89377 A15 1.99862 0.00520 0.00800 0.00000 0.00800 2.00662 A16 1.86802 0.00050 -0.00119 0.00000 -0.00119 1.86683 A17 1.90799 -0.00274 -0.00224 0.00000 -0.00223 1.90576 A18 1.91677 -0.00053 -0.00136 0.00000 -0.00136 1.91540 A19 2.14746 -0.00346 0.00152 0.00000 0.00152 2.14898 A20 1.96586 0.00688 -0.00092 0.00000 -0.00092 1.96494 A21 2.03684 -0.00330 -0.00460 0.00000 -0.00460 2.03224 A22 1.92331 0.00097 0.00348 0.00000 0.00348 1.92679 A23 1.94669 0.00123 0.00500 0.00000 0.00500 1.95169 A24 1.94164 0.00146 0.00361 0.00000 0.00362 1.94526 A25 1.88727 -0.00117 -0.00394 0.00000 -0.00393 1.88334 A26 1.88352 -0.00128 -0.00406 0.00000 -0.00406 1.87946 A27 1.87916 -0.00141 -0.00482 0.00000 -0.00481 1.87434 A28 1.91353 0.00088 0.00174 0.00000 0.00174 1.91527 A29 1.92246 0.00115 0.00493 0.00000 0.00493 1.92739 A30 1.92019 0.00133 0.00190 0.00000 0.00191 1.92209 A31 1.90366 -0.00092 -0.00184 0.00000 -0.00183 1.90183 A32 1.89920 -0.00116 -0.00318 0.00000 -0.00318 1.89602 A33 1.90452 -0.00134 -0.00375 0.00000 -0.00375 1.90078 A34 1.92375 -0.00553 -0.01413 0.00000 -0.01413 1.90962 A35 1.75351 0.00262 -0.01579 0.00000 -0.01579 1.73772 A36 1.90399 0.00232 0.00394 0.00000 0.00394 1.90794 D1 1.10999 -0.00059 -0.00570 0.00000 -0.00570 1.10429 D2 -3.03651 -0.00010 0.01171 0.00000 0.01171 -3.02480 D3 -1.05637 0.00053 0.00772 0.00000 0.00772 -1.04865 D4 -0.98507 -0.00047 -0.00714 0.00000 -0.00714 -0.99221 D5 1.15162 0.00002 0.01027 0.00000 0.01027 1.16189 D6 3.13176 0.00065 0.00628 0.00000 0.00628 3.13804 D7 -3.07842 -0.00057 -0.00789 0.00000 -0.00789 -3.08630 D8 -0.94173 -0.00007 0.00953 0.00000 0.00953 -0.93220 D9 1.03841 0.00055 0.00554 0.00000 0.00553 1.04394 D10 1.21313 -0.00074 -0.01920 0.00000 -0.01920 1.19393 D11 -0.80006 0.00005 -0.01602 0.00000 -0.01602 -0.81608 D12 -2.95301 -0.00176 -0.01484 0.00000 -0.01485 -2.96786 D13 -0.93697 -0.00078 -0.03232 0.00000 -0.03231 -0.96927 D14 -2.95015 0.00001 -0.02914 0.00000 -0.02913 -2.97928 D15 1.18008 -0.00181 -0.02796 0.00000 -0.02795 1.15213 D16 -2.91667 -0.00205 -0.02847 0.00000 -0.02847 -2.94515 D17 1.35333 -0.00125 -0.02529 0.00000 -0.02529 1.32803 D18 -0.79962 -0.00307 -0.02411 0.00000 -0.02412 -0.82374 D19 -1.00205 -0.00094 -0.00515 0.00000 -0.00515 -1.00721 D20 -3.09699 -0.00108 -0.00709 0.00000 -0.00708 -3.10408 D21 1.08597 -0.00099 -0.00681 0.00000 -0.00680 1.07916 D22 1.13264 0.00088 0.00891 0.00000 0.00891 1.14154 D23 -0.96230 0.00074 0.00698 0.00000 0.00697 -0.95533 D24 -3.06253 0.00082 0.00726 0.00000 0.00726 -3.05527 D25 -3.06860 0.00033 -0.00062 0.00000 -0.00062 -3.06922 D26 1.11965 0.00019 -0.00255 0.00000 -0.00255 1.11709 D27 -0.98058 0.00028 -0.00227 0.00000 -0.00227 -0.98285 D28 1.15247 -0.00333 -0.02834 0.00000 -0.02835 1.12412 D29 -0.99406 -0.00405 -0.02331 0.00000 -0.02331 -1.01737 D30 -3.05426 -0.00420 -0.02831 0.00000 -0.02831 -3.08256 D31 -2.22548 0.00027 -0.03532 0.00000 -0.03532 -2.26080 D32 1.46715 0.00073 -0.02629 0.00000 -0.02630 1.44086 D33 -0.13096 0.00024 -0.02793 0.00000 -0.02792 -0.15889 D34 -2.72152 0.00070 -0.01890 0.00000 -0.01890 -2.74042 D35 1.91363 -0.00107 -0.03145 0.00000 -0.03145 1.88218 D36 -0.67692 -0.00061 -0.02242 0.00000 -0.02242 -0.69935 D37 0.74244 -0.00122 0.00435 0.00000 0.00435 0.74678 D38 -1.35391 -0.00120 0.00367 0.00000 0.00367 -1.35024 D39 2.83079 -0.00125 0.00390 0.00000 0.00390 2.83469 D40 -2.97070 0.00121 -0.00384 0.00000 -0.00384 -2.97454 D41 1.21614 0.00123 -0.00452 0.00000 -0.00452 1.21162 D42 -0.88234 0.00118 -0.00429 0.00000 -0.00429 -0.88663 D43 -3.04158 -0.00134 -0.00379 0.00000 -0.00379 -3.04536 D44 0.61360 -0.00059 0.00260 0.00000 0.00260 0.61620 D45 1.92625 -0.00954 -0.33487 0.00000 -0.33487 1.59137 Item Value Threshold Converged? Maximum Force 0.017358 0.000450 NO RMS Force 0.004649 0.000300 NO Maximum Displacement 0.500730 0.001800 NO RMS Displacement 0.072493 0.001200 NO Predicted change in Energy=-1.791257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.256375 0.344216 -1.576405 2 6 0 2.205414 -0.524933 -0.926497 3 1 0 2.128659 -1.419115 -1.543258 4 1 0 3.122212 -0.580117 -0.344289 5 6 0 1.008607 -0.417437 -0.001609 6 6 0 -0.295594 -0.418773 -0.818918 7 1 0 -0.403158 -1.412981 -1.250393 8 1 0 -0.183607 0.280332 -1.652404 9 6 0 -1.517589 -0.087303 -0.047989 10 6 0 -2.744785 -0.916384 -0.080048 11 1 0 -2.490320 -1.971906 -0.028770 12 1 0 -3.323329 -0.753118 -0.997514 13 1 0 -3.400340 -0.691994 0.763323 14 6 0 0.997133 -1.530179 1.028430 15 1 0 0.995539 -2.495631 0.526417 16 1 0 0.112088 -1.456915 1.656785 17 1 0 1.881759 -1.467063 1.657195 18 8 0 1.110149 0.752170 0.811141 19 8 0 1.054297 1.907301 -0.014452 20 1 0 0.102113 2.068279 -0.000977 21 8 0 -1.698523 1.271952 0.099146 22 1 0 -2.445327 1.430817 0.671175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086461 0.000000 3 H 1.768261 1.088966 0.000000 4 H 1.766968 1.087442 1.768782 0.000000 5 C 2.148726 1.516351 2.152803 2.147376 0.000000 6 C 2.769203 2.505570 2.720727 3.454374 1.539135 7 H 3.204238 2.774560 2.548707 3.734022 2.131584 8 H 2.442002 2.623512 2.871692 3.657866 2.152529 9 C 4.094517 3.850201 4.159890 4.675298 2.548098 10 C 5.370270 5.037278 5.113138 5.882563 3.787221 11 H 5.503699 4.994953 4.892261 5.791126 3.828785 12 H 5.715974 5.533906 5.519563 6.480867 4.457598 13 H 6.208582 5.857293 6.034804 6.616873 4.483226 14 C 3.447349 2.508426 2.811808 2.702395 1.516346 15 H 3.751839 2.731008 2.593531 2.991665 2.144266 16 H 4.277331 3.453107 3.782626 3.719398 2.152796 17 H 3.725217 2.769084 3.210320 2.516215 2.148428 18 O 2.679671 2.418674 3.360809 2.675520 1.427884 19 O 2.515537 2.841243 3.815305 3.251510 2.325222 20 H 3.177297 3.464853 4.318268 4.031484 2.645848 21 O 4.394245 4.418309 4.958493 5.183269 3.192606 22 H 5.323375 5.292155 5.826421 6.006040 3.974712 6 7 8 9 10 6 C 0.000000 7 H 1.089123 0.000000 8 H 1.093612 1.754173 0.000000 9 C 1.482389 2.108353 2.118682 0.000000 10 C 2.606162 2.664494 3.234820 1.481355 0.000000 11 H 2.802387 2.482136 3.609665 2.120920 1.086972 12 H 3.051371 3.004458 3.369682 2.146068 1.096866 13 H 3.495367 3.682115 4.138662 2.137435 1.091502 14 C 2.513774 2.677234 3.443685 3.092635 3.950622 15 H 2.791109 2.507098 3.720702 3.527861 4.105100 16 H 2.715336 2.952811 3.749160 2.727258 3.386811 17 H 3.459901 3.698357 4.274644 4.045610 4.972541 18 O 2.450371 3.350806 2.822321 2.889261 4.294043 19 O 2.807133 3.830927 2.619604 3.254868 4.733975 20 H 2.648137 3.733029 2.450633 2.696698 4.125444 21 O 2.381093 3.272321 2.519168 1.379116 2.432198 22 H 3.203547 3.993753 3.440641 1.919006 2.482612 11 12 13 14 15 11 H 0.000000 12 H 1.765733 0.000000 13 H 1.758898 1.763580 0.000000 14 C 3.670847 4.834735 4.484485 0.000000 15 H 3.568436 4.900137 4.757414 1.088172 0.000000 16 H 3.143062 4.398037 3.704124 1.087889 1.771200 17 H 4.713005 5.886438 5.412976 1.087149 1.766917 18 O 4.592322 5.019249 4.736287 2.295453 3.262272 19 O 5.254784 5.216115 5.215847 3.592651 4.436418 20 H 4.800476 4.548299 4.524427 3.848329 4.680345 21 O 3.341544 2.818434 2.682237 3.997757 4.651367 22 H 3.474258 2.885305 2.329564 4.554740 5.222788 16 17 18 19 20 16 H 0.000000 17 H 1.769700 0.000000 18 O 2.567353 2.497236 0.000000 19 O 3.872821 3.855572 1.420933 0.000000 20 H 3.895545 4.291307 1.846027 0.965790 0.000000 21 O 3.626468 4.769501 2.943765 2.827471 1.971408 22 H 3.981306 5.300341 3.622370 3.597845 2.710645 21 22 21 O 0.000000 22 H 0.954029 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.272122 0.325347 1.557387 2 6 0 -2.207595 -0.544226 0.909254 3 1 0 -2.127155 -1.436716 1.527993 4 1 0 -3.119140 -0.609114 0.319841 5 6 0 -1.004531 -0.426548 -0.006228 6 6 0 0.293052 -0.414094 0.821455 7 1 0 0.406744 -1.406580 1.255315 8 1 0 0.167678 0.285126 1.652937 9 6 0 1.517914 -0.071982 0.059780 10 6 0 2.752749 -0.889133 0.102909 11 1 0 2.508887 -1.947136 0.051241 12 1 0 3.322346 -0.718940 1.024705 13 1 0 3.412827 -0.659671 -0.735555 14 6 0 -0.974105 -1.540645 -1.034415 15 1 0 -0.967216 -2.505296 -0.530909 16 1 0 -0.084816 -1.459769 -1.655807 17 1 0 -1.854248 -1.486996 -1.670311 18 8 0 -1.110847 0.740825 -0.821575 19 8 0 -1.072727 1.897657 0.002645 20 1 0 -0.122062 2.067796 -0.003487 21 8 0 1.686908 1.288737 -0.088015 22 1 0 2.436692 1.453959 -0.654317 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2580533 1.2519266 0.9918556 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.3734772500 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.3592060172 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.98D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "c5t-oh-avtz-15-p011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001040 0.000179 0.001680 Ang= -0.23 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002944 -0.000403 -0.003557 Ang= 0.53 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035566076 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000436352 0.000757111 -0.000971723 2 6 0.001178399 -0.000296928 -0.000636696 3 1 0.000252729 -0.000961899 -0.000844087 4 1 0.001445265 -0.000067295 0.000353039 5 6 0.000862755 -0.000527055 0.002002214 6 6 -0.001005021 -0.001175052 -0.000858337 7 1 -0.000105649 -0.000768047 -0.001100408 8 1 -0.000037767 0.000631933 -0.001176334 9 6 0.000074722 0.001328321 -0.000886239 10 6 -0.000118473 -0.000810556 0.000812429 11 1 -0.000066986 -0.001304423 0.000092436 12 1 -0.001200266 0.000006482 -0.001334797 13 1 -0.001257540 -0.000084719 0.001012877 14 6 0.000208674 -0.001438502 0.000400219 15 1 0.000038596 -0.001382876 -0.000140467 16 1 -0.000823384 -0.000207427 0.001005851 17 1 0.000955050 -0.000261301 0.001042346 18 8 0.001503760 0.000801638 -0.000427992 19 8 0.000993984 0.000651494 0.001239578 20 1 -0.002496355 0.003247270 -0.000421833 21 8 0.002228009 -0.000393494 -0.001575709 22 1 -0.003066852 0.002255324 0.002413635 ------------------------------------------------------------------- Cartesian Forces: Max 0.003247270 RMS 0.001165272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007800445 RMS 0.001605362 Search for a local minimum. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00332 0.00345 0.00810 0.00831 Eigenvalues --- 0.01049 0.01483 0.01744 0.03076 0.03888 Eigenvalues --- 0.04618 0.05463 0.05627 0.05640 0.05672 Eigenvalues --- 0.05705 0.05881 0.07068 0.07159 0.07298 Eigenvalues --- 0.09694 0.13110 0.15640 0.15940 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16046 0.16265 0.17087 Eigenvalues --- 0.21966 0.22387 0.23319 0.27168 0.29209 Eigenvalues --- 0.29642 0.30046 0.32863 0.32972 0.33428 Eigenvalues --- 0.33569 0.33779 0.34028 0.34077 0.34140 Eigenvalues --- 0.34211 0.34241 0.34246 0.34342 0.35554 Eigenvalues --- 0.36016 0.40755 0.46176 0.51420 0.53674 RFO step: Lambda=-7.84764459D-04 EMin= 2.38549998D-03 Quartic linear search produced a step of 0.02767. Iteration 1 RMS(Cart)= 0.02883173 RMS(Int)= 0.00035391 Iteration 2 RMS(Cart)= 0.00043397 RMS(Int)= 0.00000809 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05311 0.00121 -0.00010 0.00313 0.00302 2.05614 R2 2.05785 0.00125 -0.00011 0.00316 0.00305 2.06090 R3 2.05497 0.00141 -0.00011 0.00353 0.00343 2.05840 R4 2.86549 0.00394 -0.00019 0.01095 0.01076 2.87625 R5 2.90854 0.00524 -0.00023 0.01555 0.01532 2.92386 R6 2.86548 0.00398 -0.00020 0.01121 0.01101 2.87649 R7 2.69831 0.00407 -0.00020 0.00740 0.00719 2.70550 R8 2.05814 0.00115 -0.00010 0.00300 0.00290 2.06104 R9 2.06663 0.00130 -0.00010 0.00318 0.00308 2.06971 R10 2.80131 0.00331 -0.00019 0.00914 0.00895 2.81026 R11 2.79935 0.00340 -0.00017 0.00854 0.00836 2.80772 R12 2.60615 0.00204 -0.00024 0.00437 0.00412 2.61028 R13 2.05408 0.00125 -0.00011 0.00316 0.00306 2.05714 R14 2.07278 0.00175 -0.00013 0.00453 0.00439 2.07717 R15 2.06264 0.00152 -0.00011 0.00383 0.00372 2.06636 R16 2.05635 0.00129 -0.00011 0.00322 0.00312 2.05946 R17 2.05581 0.00124 -0.00010 0.00309 0.00300 2.05881 R18 2.05441 0.00136 -0.00011 0.00343 0.00332 2.05774 R19 2.68517 0.00275 -0.00046 0.00682 0.00636 2.69153 R20 1.82508 0.00300 -0.00020 0.00472 0.00452 1.82960 R21 1.80285 0.00422 -0.00022 0.00699 0.00676 1.80962 A1 1.89800 -0.00045 0.00002 -0.00245 -0.00243 1.89557 A2 1.89792 -0.00049 0.00004 -0.00219 -0.00215 1.89576 A3 1.92322 0.00054 -0.00002 0.00256 0.00254 1.92576 A4 1.89757 -0.00044 0.00003 -0.00223 -0.00221 1.89536 A5 1.92627 0.00031 -0.00005 0.00147 0.00142 1.92769 A6 1.92032 0.00050 -0.00002 0.00266 0.00264 1.92296 A7 1.92287 -0.00006 -0.00004 0.00037 0.00032 1.92319 A8 1.94795 -0.00033 -0.00003 -0.00374 -0.00377 1.94418 A9 1.92743 -0.00012 0.00004 -0.00155 -0.00151 1.92591 A10 1.93228 0.00006 -0.00011 0.00044 0.00033 1.93261 A11 1.94252 0.00050 0.00012 0.00308 0.00319 1.94572 A12 1.78747 -0.00004 0.00003 0.00145 0.00148 1.78895 A13 1.87010 -0.00044 -0.00003 -0.00064 -0.00068 1.86942 A14 1.89377 -0.00016 0.00007 -0.00004 0.00003 1.89380 A15 2.00662 0.00159 -0.00009 0.00676 0.00667 2.01329 A16 1.86683 -0.00011 0.00001 -0.00415 -0.00414 1.86270 A17 1.90576 -0.00021 0.00002 -0.00036 -0.00034 1.90542 A18 1.91540 -0.00076 0.00001 -0.00229 -0.00229 1.91312 A19 2.14898 0.00029 -0.00002 0.00202 0.00196 2.15094 A20 1.96494 -0.00051 0.00001 0.00363 0.00360 1.96854 A21 2.03224 0.00036 0.00005 0.00256 0.00257 2.03481 A22 1.92679 0.00030 -0.00004 0.00139 0.00135 1.92814 A23 1.95169 0.00036 -0.00005 0.00194 0.00189 1.95358 A24 1.94526 0.00061 -0.00004 0.00312 0.00308 1.94834 A25 1.88334 -0.00037 0.00004 -0.00204 -0.00200 1.88134 A26 1.87946 -0.00049 0.00004 -0.00253 -0.00248 1.87697 A27 1.87434 -0.00049 0.00005 -0.00229 -0.00224 1.87210 A28 1.91527 0.00057 -0.00002 0.00286 0.00283 1.91811 A29 1.92739 0.00041 -0.00005 0.00205 0.00200 1.92939 A30 1.92209 0.00042 -0.00002 0.00208 0.00206 1.92415 A31 1.90183 -0.00045 0.00002 -0.00179 -0.00177 1.90006 A32 1.89602 -0.00049 0.00003 -0.00242 -0.00239 1.89363 A33 1.90078 -0.00050 0.00004 -0.00294 -0.00290 1.89788 A34 1.90962 0.00780 0.00015 0.01742 0.01758 1.92720 A35 1.73772 0.00460 0.00017 0.01916 0.01932 1.75704 A36 1.90794 0.00284 -0.00004 0.01225 0.01221 1.92014 D1 1.10429 0.00019 0.00006 -0.00333 -0.00327 1.10101 D2 -3.02480 -0.00001 -0.00013 -0.00513 -0.00526 -3.03006 D3 -1.04865 -0.00032 -0.00008 -0.00643 -0.00651 -1.05516 D4 -0.99221 0.00021 0.00008 -0.00287 -0.00280 -0.99500 D5 1.16189 0.00001 -0.00011 -0.00467 -0.00478 1.15711 D6 3.13804 -0.00030 -0.00007 -0.00597 -0.00603 3.13201 D7 -3.08630 0.00023 0.00008 -0.00273 -0.00265 -3.08895 D8 -0.93220 0.00004 -0.00010 -0.00453 -0.00463 -0.93684 D9 1.04394 -0.00028 -0.00006 -0.00583 -0.00588 1.03806 D10 1.19393 -0.00039 0.00021 -0.02658 -0.02638 1.16755 D11 -0.81608 0.00005 0.00017 -0.02140 -0.02122 -0.83730 D12 -2.96786 0.00005 0.00016 -0.02313 -0.02298 -2.99083 D13 -0.96927 0.00003 0.00035 -0.02237 -0.02203 -0.99130 D14 -2.97928 0.00047 0.00031 -0.01719 -0.01687 -2.99615 D15 1.15213 0.00047 0.00030 -0.01892 -0.01862 1.13350 D16 -2.94515 -0.00024 0.00031 -0.02618 -0.02588 -2.97102 D17 1.32803 0.00020 0.00027 -0.02100 -0.02072 1.30731 D18 -0.82374 0.00020 0.00026 -0.02273 -0.02248 -0.84622 D19 -1.00721 0.00000 0.00006 0.00044 0.00050 -1.00671 D20 -3.10408 -0.00007 0.00008 -0.00046 -0.00039 -3.10447 D21 1.07916 0.00001 0.00007 0.00053 0.00060 1.07977 D22 1.14154 -0.00027 -0.00010 -0.00142 -0.00152 1.14002 D23 -0.95533 -0.00034 -0.00007 -0.00233 -0.00240 -0.95773 D24 -3.05527 -0.00026 -0.00008 -0.00133 -0.00141 -3.05668 D25 -3.06922 0.00031 0.00001 0.00316 0.00317 -3.06605 D26 1.11709 0.00024 0.00003 0.00226 0.00228 1.11938 D27 -0.98285 0.00032 0.00002 0.00325 0.00328 -0.97957 D28 1.12412 0.00042 0.00030 -0.01244 -0.01214 1.11198 D29 -1.01737 0.00023 0.00025 -0.01395 -0.01370 -1.03107 D30 -3.08256 -0.00005 0.00030 -0.01670 -0.01640 -3.09896 D31 -2.26080 0.00041 0.00038 0.02461 0.02499 -2.23580 D32 1.44086 0.00005 0.00028 0.00847 0.00874 1.44960 D33 -0.15889 0.00076 0.00030 0.02809 0.02840 -0.13049 D34 -2.74042 0.00040 0.00020 0.01195 0.01215 -2.72827 D35 1.88218 0.00007 0.00034 0.02157 0.02191 1.90409 D36 -0.69935 -0.00029 0.00024 0.00542 0.00566 -0.69369 D37 0.74678 -0.00006 -0.00005 -0.00850 -0.00855 0.73823 D38 -1.35024 -0.00003 -0.00004 -0.00815 -0.00819 -1.35843 D39 2.83469 -0.00009 -0.00004 -0.00872 -0.00877 2.82593 D40 -2.97454 0.00006 0.00004 0.00851 0.00855 -2.96599 D41 1.21162 0.00009 0.00005 0.00886 0.00891 1.22053 D42 -0.88663 0.00004 0.00005 0.00829 0.00834 -0.87830 D43 -3.04536 0.00021 0.00004 0.00452 0.00457 -3.04080 D44 0.61620 -0.00013 -0.00003 -0.01025 -0.01028 0.60592 D45 1.59137 0.00229 0.00359 0.03511 0.03870 1.63007 Item Value Threshold Converged? Maximum Force 0.007800 0.000450 NO RMS Force 0.001605 0.000300 NO Maximum Displacement 0.151026 0.001800 NO RMS Displacement 0.028924 0.001200 NO Predicted change in Energy=-3.976059D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.270089 0.325191 -1.590753 2 6 0 2.210120 -0.538087 -0.931183 3 1 0 2.127285 -1.437696 -1.542088 4 1 0 3.129565 -0.596287 -0.350054 5 6 0 1.009853 -0.412788 -0.003665 6 6 0 -0.301364 -0.406264 -0.825020 7 1 0 -0.404352 -1.395360 -1.272921 8 1 0 -0.190418 0.303933 -1.651378 9 6 0 -1.533342 -0.088013 -0.055288 10 6 0 -2.751430 -0.938429 -0.079785 11 1 0 -2.481539 -1.991758 -0.027964 12 1 0 -3.339466 -0.787047 -0.996037 13 1 0 -3.409349 -0.724722 0.767062 14 6 0 0.990637 -1.527083 1.033149 15 1 0 0.980206 -2.496619 0.535556 16 1 0 0.106996 -1.446011 1.665257 17 1 0 1.877397 -1.471383 1.662653 18 8 0 1.127059 0.762004 0.806188 19 8 0 1.104084 1.930802 -0.007452 20 1 0 0.160960 2.148198 0.017637 21 8 0 -1.730661 1.270153 0.101035 22 1 0 -2.480557 1.428482 0.675143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088061 0.000000 3 H 1.769332 1.090580 0.000000 4 H 1.768376 1.089256 1.770164 0.000000 5 C 2.156770 1.522048 2.160054 2.155652 0.000000 6 C 2.780961 2.517181 2.734296 3.468858 1.547242 7 H 3.195927 2.772573 2.546257 3.738819 2.139260 8 H 2.461346 2.643910 2.901201 3.677789 2.160856 9 C 4.122437 3.870823 4.175214 4.699781 2.564369 10 C 5.394017 5.049963 5.117563 5.897136 3.798598 11 H 5.512579 4.994059 4.882705 5.790991 3.831913 12 H 5.749598 5.555546 5.532349 6.504003 4.476768 13 H 6.238399 5.873440 6.041094 6.634896 4.496740 14 C 3.457279 2.514727 2.816346 2.711945 1.522171 15 H 3.761330 2.738587 2.598790 3.002551 2.152670 16 H 4.291588 3.462507 3.790606 3.730876 2.160555 17 H 3.737183 2.776641 3.214646 2.526798 2.156356 18 O 2.691217 2.425225 3.369501 2.681769 1.431690 19 O 2.538582 2.858672 3.840421 3.256706 2.345487 20 H 3.218494 3.509336 4.376964 4.059558 2.698097 21 O 4.445346 4.457012 4.991597 5.225790 3.217712 22 H 5.377749 5.333866 5.862022 6.051793 4.004251 6 7 8 9 10 6 C 0.000000 7 H 1.090658 0.000000 8 H 1.095243 1.754023 0.000000 9 C 1.487125 2.113388 2.122398 0.000000 10 C 2.615606 2.672291 3.251484 1.485781 0.000000 11 H 2.811094 2.494056 3.626969 2.126986 1.088590 12 H 3.066645 3.010251 3.396500 2.153077 1.099191 13 H 3.506524 3.693413 4.155539 2.145008 1.093471 14 C 2.525529 2.698390 3.457485 3.102594 3.948190 15 H 2.804135 2.529893 3.741141 3.531063 4.090441 16 H 2.729342 2.982772 3.761759 2.737726 3.387242 17 H 3.474190 3.718838 4.290736 4.061795 4.974552 18 O 2.462942 3.364838 2.825811 2.922739 4.326557 19 O 2.847030 3.865248 2.650458 3.321734 4.806527 20 H 2.729302 3.813388 2.512049 2.806531 4.244852 21 O 2.389736 3.278996 2.525248 1.381298 2.439774 22 H 3.219576 4.009947 3.452832 1.931451 2.499111 11 12 13 14 15 11 H 0.000000 12 H 1.767635 0.000000 13 H 1.760193 1.765584 0.000000 14 C 3.660313 4.838910 4.480453 0.000000 15 H 3.543461 4.891624 4.739347 1.089821 0.000000 16 H 3.140916 4.403955 3.700229 1.089474 1.772709 17 H 4.704179 5.895135 5.413804 1.088908 1.768166 18 O 4.615300 5.059389 4.773979 2.304353 3.273138 19 O 5.314469 5.301805 5.293652 3.612851 4.462316 20 H 4.911631 4.679336 4.643534 3.902220 4.744864 21 O 3.349704 2.832647 2.690931 4.012334 4.661135 22 H 3.491762 2.905019 2.346783 4.573043 5.234768 16 17 18 19 20 16 H 0.000000 17 H 1.770585 0.000000 18 O 2.579507 2.506903 0.000000 19 O 3.898077 3.868091 1.424299 0.000000 20 H 3.954226 4.330543 1.864589 0.968180 0.000000 21 O 3.633362 4.792990 2.986975 2.912732 2.087139 22 H 3.992301 5.326928 3.671003 3.683465 2.815656 21 22 21 O 0.000000 22 H 0.957608 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.288205 0.267152 1.572212 2 6 0 -2.203199 -0.592591 0.910779 3 1 0 -2.104650 -1.491854 1.519859 4 1 0 -3.116398 -0.670125 0.322108 5 6 0 -0.998749 -0.437128 -0.006696 6 6 0 0.305372 -0.402989 0.825206 7 1 0 0.427420 -1.390776 1.271205 8 1 0 0.171581 0.302058 1.652591 9 6 0 1.535841 -0.054360 0.066296 10 6 0 2.772865 -0.876732 0.098267 11 1 0 2.527609 -1.935808 0.041383 12 1 0 3.349940 -0.714610 1.019637 13 1 0 3.432456 -0.645537 -0.742665 14 6 0 -0.945719 -1.547648 -1.046377 15 1 0 -0.917045 -2.518145 -0.551380 16 1 0 -0.059147 -1.444514 -1.671123 17 1 0 -1.828466 -1.510422 -1.682846 18 8 0 -1.136376 0.737041 -0.814238 19 8 0 -1.146695 1.903670 0.002767 20 1 0 -0.208631 2.142675 -0.014130 21 8 0 1.703223 1.308419 -0.084703 22 1 0 2.453856 1.485558 -0.652317 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2311178 1.2330521 0.9762997 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.3153397989 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.3010890377 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.02D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.002172 -0.000059 -0.006803 Ang= -0.82 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035804525 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000078203 0.000148544 -0.000206421 2 6 -0.000130087 -0.000050979 -0.000159998 3 1 0.000011947 -0.000147679 -0.000090462 4 1 0.000123475 0.000062976 0.000126449 5 6 0.000034871 0.000053613 -0.000122968 6 6 -0.000348756 0.000105169 0.000629628 7 1 0.000017442 -0.000100699 -0.000319206 8 1 0.000306276 0.000316171 -0.000032378 9 6 -0.000292409 0.001924047 -0.000039963 10 6 0.000440293 -0.000227917 0.000288546 11 1 0.000005125 -0.000263693 -0.000021184 12 1 -0.000261150 -0.000042947 -0.000181856 13 1 -0.000108483 0.000027820 0.000137846 14 6 0.000041892 0.000408206 0.000123688 15 1 -0.000048882 -0.000034343 -0.000196671 16 1 -0.000119620 -0.000016913 0.000156978 17 1 0.000176577 -0.000000006 0.000113664 18 8 -0.000319853 0.000903845 -0.000360242 19 8 -0.001229461 -0.001705017 0.000348872 20 1 -0.000116699 -0.000510012 0.000337874 21 8 0.002027830 -0.000773911 -0.000608979 22 1 -0.000288531 -0.000076273 0.000076784 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027830 RMS 0.000504869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002258237 RMS 0.000728725 Search for a local minimum. Step number 5 out of a maximum of 112 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 5 DE= -2.38D-04 DEPred=-3.98D-04 R= 6.00D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 2.5227D-01 3.2087D-01 Trust test= 6.00D-01 RLast= 1.07D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00332 0.00344 0.00750 0.00831 Eigenvalues --- 0.01251 0.01438 0.01737 0.03118 0.03967 Eigenvalues --- 0.04659 0.05444 0.05606 0.05621 0.05646 Eigenvalues --- 0.05679 0.05819 0.07127 0.07168 0.07278 Eigenvalues --- 0.09778 0.13111 0.14497 0.15960 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16023 0.16988 0.17049 Eigenvalues --- 0.22161 0.22695 0.23920 0.27489 0.29101 Eigenvalues --- 0.29479 0.31097 0.32870 0.32911 0.33405 Eigenvalues --- 0.33567 0.33782 0.34025 0.34083 0.34142 Eigenvalues --- 0.34211 0.34240 0.34245 0.34334 0.35044 Eigenvalues --- 0.38149 0.44167 0.46767 0.50820 0.53592 RFO step: Lambda=-6.23763276D-04 EMin= 2.99790585D-03 Quartic linear search produced a step of -0.28034. Iteration 1 RMS(Cart)= 0.07797980 RMS(Int)= 0.00147099 Iteration 2 RMS(Cart)= 0.00242636 RMS(Int)= 0.00002348 Iteration 3 RMS(Cart)= 0.00000230 RMS(Int)= 0.00002346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05614 0.00025 -0.00085 0.00243 0.00159 2.05772 R2 2.06090 0.00017 -0.00085 0.00211 0.00125 2.06215 R3 2.05840 0.00017 -0.00096 0.00270 0.00174 2.06013 R4 2.87625 0.00027 -0.00302 0.01108 0.00807 2.88432 R5 2.92386 -0.00123 -0.00429 0.01230 0.00800 2.93187 R6 2.87649 -0.00012 -0.00309 0.01032 0.00724 2.88372 R7 2.70550 -0.00103 -0.00202 0.00233 0.00031 2.70581 R8 2.06104 0.00022 -0.00081 0.00219 0.00138 2.06242 R9 2.06971 0.00026 -0.00086 0.00231 0.00145 2.07116 R10 2.81026 -0.00132 -0.00251 0.00611 0.00360 2.81386 R11 2.80772 0.00022 -0.00234 0.00804 0.00570 2.81341 R12 2.61028 -0.00114 -0.00116 -0.00079 -0.00195 2.60833 R13 2.05714 0.00025 -0.00086 0.00230 0.00144 2.05858 R14 2.07717 0.00029 -0.00123 0.00368 0.00245 2.07962 R15 2.06636 0.00018 -0.00104 0.00298 0.00194 2.06830 R16 2.05946 0.00012 -0.00087 0.00212 0.00125 2.06071 R17 2.05881 0.00019 -0.00084 0.00239 0.00155 2.06035 R18 2.05774 0.00021 -0.00093 0.00264 0.00171 2.05945 R19 2.69153 -0.00219 -0.00178 -0.00557 -0.00735 2.68418 R20 1.82960 0.00001 -0.00127 0.00175 0.00048 1.83008 R21 1.80962 0.00026 -0.00190 0.00485 0.00295 1.81257 A1 1.89557 -0.00006 0.00068 -0.00298 -0.00229 1.89328 A2 1.89576 -0.00004 0.00060 -0.00225 -0.00165 1.89411 A3 1.92576 0.00015 -0.00071 0.00345 0.00274 1.92849 A4 1.89536 0.00003 0.00062 -0.00224 -0.00163 1.89373 A5 1.92769 0.00002 -0.00040 0.00090 0.00050 1.92820 A6 1.92296 -0.00010 -0.00074 0.00290 0.00216 1.92512 A7 1.92319 -0.00029 -0.00009 0.00033 0.00023 1.92342 A8 1.94418 -0.00042 0.00106 -0.00231 -0.00126 1.94293 A9 1.92591 0.00117 0.00042 0.00317 0.00358 1.92950 A10 1.93261 0.00121 -0.00009 0.00430 0.00421 1.93683 A11 1.94572 -0.00142 -0.00090 -0.00823 -0.00912 1.93659 A12 1.78895 -0.00023 -0.00041 0.00278 0.00237 1.79132 A13 1.86942 0.00075 0.00019 0.00574 0.00591 1.87533 A14 1.89380 0.00016 -0.00001 -0.00412 -0.00417 1.88963 A15 2.01329 -0.00190 -0.00187 -0.00005 -0.00196 2.01133 A16 1.86270 -0.00023 0.00116 -0.00301 -0.00182 1.86088 A17 1.90542 0.00120 0.00010 0.00956 0.00965 1.91507 A18 1.91312 0.00014 0.00064 -0.00811 -0.00749 1.90563 A19 2.15094 0.00086 -0.00055 0.00472 0.00406 2.15501 A20 1.96854 -0.00226 -0.00101 0.00196 0.00082 1.96936 A21 2.03481 0.00152 -0.00072 0.00910 0.00828 2.04309 A22 1.92814 0.00006 -0.00038 0.00112 0.00074 1.92888 A23 1.95358 0.00020 -0.00053 0.00221 0.00168 1.95526 A24 1.94834 -0.00005 -0.00086 0.00313 0.00227 1.95061 A25 1.88134 -0.00011 0.00056 -0.00210 -0.00154 1.87979 A26 1.87697 -0.00003 0.00070 -0.00254 -0.00185 1.87512 A27 1.87210 -0.00008 0.00063 -0.00225 -0.00162 1.87048 A28 1.91811 -0.00026 -0.00079 0.00215 0.00135 1.91946 A29 1.92939 0.00012 -0.00056 0.00206 0.00150 1.93089 A30 1.92415 0.00003 -0.00058 0.00273 0.00216 1.92631 A31 1.90006 0.00005 0.00050 -0.00191 -0.00141 1.89865 A32 1.89363 0.00009 0.00067 -0.00224 -0.00157 1.89206 A33 1.89788 -0.00004 0.00081 -0.00298 -0.00217 1.89571 A34 1.92720 -0.00217 -0.00493 0.01534 0.01042 1.93762 A35 1.75704 -0.00114 -0.00542 0.02225 0.01683 1.77387 A36 1.92014 -0.00022 -0.00342 0.01358 0.01016 1.93030 D1 1.10101 -0.00076 0.00092 -0.01406 -0.01315 1.08786 D2 -3.03006 0.00028 0.00147 -0.00993 -0.00846 -3.03852 D3 -1.05516 0.00045 0.00182 -0.00602 -0.00419 -1.05935 D4 -0.99500 -0.00079 0.00078 -0.01316 -0.01238 -1.00738 D5 1.15711 0.00026 0.00134 -0.00903 -0.00769 1.14942 D6 3.13201 0.00042 0.00169 -0.00512 -0.00342 3.12858 D7 -3.08895 -0.00077 0.00074 -0.01281 -0.01207 -3.10102 D8 -0.93684 0.00027 0.00130 -0.00868 -0.00738 -0.94422 D9 1.03806 0.00043 0.00165 -0.00476 -0.00311 1.03495 D10 1.16755 0.00017 0.00739 0.06550 0.07289 1.24044 D11 -0.83730 -0.00003 0.00595 0.06811 0.07406 -0.76324 D12 -2.99083 0.00102 0.00644 0.08206 0.08850 -2.90233 D13 -0.99130 0.00007 0.00617 0.06523 0.07140 -0.91990 D14 -2.99615 -0.00012 0.00473 0.06783 0.07257 -2.92359 D15 1.13350 0.00093 0.00522 0.08179 0.08700 1.22051 D16 -2.97102 0.00046 0.00725 0.06408 0.07134 -2.89968 D17 1.30731 0.00027 0.00581 0.06669 0.07251 1.37982 D18 -0.84622 0.00132 0.00630 0.08064 0.08695 -0.75927 D19 -1.00671 0.00026 -0.00014 -0.00128 -0.00142 -1.00813 D20 -3.10447 0.00029 0.00011 -0.00160 -0.00150 -3.10596 D21 1.07977 0.00024 -0.00017 -0.00099 -0.00116 1.07861 D22 1.14002 0.00045 0.00043 0.00058 0.00100 1.14103 D23 -0.95773 0.00048 0.00067 0.00025 0.00093 -0.95681 D24 -3.05668 0.00042 0.00040 0.00087 0.00126 -3.05542 D25 -3.06605 -0.00078 -0.00089 -0.00548 -0.00636 -3.07242 D26 1.11938 -0.00075 -0.00064 -0.00580 -0.00644 1.11294 D27 -0.97957 -0.00080 -0.00092 -0.00519 -0.00610 -0.98568 D28 1.11198 0.00129 0.00340 0.05491 0.05831 1.17029 D29 -1.03107 0.00183 0.00384 0.05797 0.06181 -0.96926 D30 -3.09896 0.00121 0.00460 0.05519 0.05979 -3.03917 D31 -2.23580 -0.00025 -0.00701 0.03143 0.02441 -2.21140 D32 1.44960 -0.00085 -0.00245 -0.00177 -0.00420 1.44540 D33 -0.13049 0.00033 -0.00796 0.04610 0.03814 -0.09235 D34 -2.72827 -0.00028 -0.00340 0.01291 0.00953 -2.71874 D35 1.90409 0.00082 -0.00614 0.04336 0.03718 1.94127 D36 -0.69369 0.00021 -0.00159 0.01016 0.00857 -0.68511 D37 0.73823 0.00023 0.00240 -0.01735 -0.01498 0.72325 D38 -1.35843 0.00019 0.00230 -0.01692 -0.01465 -1.37309 D39 2.82593 0.00020 0.00246 -0.01775 -0.01533 2.81060 D40 -2.96599 -0.00022 -0.00240 0.01492 0.01256 -2.95343 D41 1.22053 -0.00026 -0.00250 0.01535 0.01289 1.23342 D42 -0.87830 -0.00025 -0.00234 0.01452 0.01221 -0.86608 D43 -3.04080 0.00013 -0.00128 0.00556 0.00429 -3.03650 D44 0.60592 -0.00032 0.00288 -0.02399 -0.02112 0.58480 D45 1.63007 -0.00006 -0.01085 -0.03295 -0.04380 1.58627 Item Value Threshold Converged? Maximum Force 0.002258 0.000450 NO RMS Force 0.000729 0.000300 NO Maximum Displacement 0.300373 0.001800 NO RMS Displacement 0.078503 0.001200 NO Predicted change in Energy=-3.616371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.266737 0.362374 -1.577196 2 6 0 2.228410 -0.510566 -0.927420 3 1 0 2.178097 -1.404308 -1.551523 4 1 0 3.147955 -0.547994 -0.343026 5 6 0 1.016151 -0.435863 -0.003034 6 6 0 -0.293322 -0.441701 -0.835096 7 1 0 -0.413755 -1.444463 -1.248724 8 1 0 -0.162030 0.235158 -1.687070 9 6 0 -1.522050 -0.055313 -0.088009 10 6 0 -2.754588 -0.889395 -0.047171 11 1 0 -2.499415 -1.942455 0.065256 12 1 0 -3.353358 -0.786250 -0.964727 13 1 0 -3.401165 -0.617111 0.792905 14 6 0 1.022475 -1.574063 1.013400 15 1 0 1.040333 -2.534450 0.497176 16 1 0 0.134116 -1.530911 1.644029 17 1 0 1.904578 -1.509157 1.650092 18 8 0 1.089228 0.727296 0.828789 19 8 0 0.959160 1.913520 0.058390 20 1 0 0.002009 2.058770 0.083529 21 8 0 -1.685976 1.312175 0.002785 22 1 0 -2.431816 1.525923 0.566736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088900 0.000000 3 H 1.769090 1.091242 0.000000 4 H 1.768754 1.090174 1.770413 0.000000 5 C 2.163131 1.526316 2.164675 2.161656 0.000000 6 C 2.784089 2.524360 2.747324 3.477904 1.551477 7 H 3.249245 2.820715 2.609789 3.782820 2.147941 8 H 2.434576 2.616749 2.860492 3.657291 2.162026 9 C 4.092316 3.870118 4.201517 4.702842 2.567977 10 C 5.396444 5.074310 5.182624 5.919806 3.798172 11 H 5.543112 5.038654 4.978222 5.831295 3.825400 12 H 5.768876 5.588696 5.596724 6.535316 4.487787 13 H 6.221084 5.887527 6.102801 6.647262 4.492110 14 C 3.465425 2.520335 2.818352 2.722201 1.526001 15 H 3.768113 2.745378 2.601710 3.015629 2.157512 16 H 4.302196 3.469801 3.795449 3.741355 2.165625 17 H 3.748223 2.783094 3.214987 2.538176 2.161964 18 O 2.703416 2.431935 3.375685 2.690329 1.431855 19 O 2.605946 2.908438 3.884020 3.318284 2.350877 20 H 3.280970 3.546881 4.404732 4.107815 2.694285 21 O 4.361467 4.417021 4.972545 5.191021 3.218254 22 H 5.294024 5.300707 5.858717 6.021847 4.007707 6 7 8 9 10 6 C 0.000000 7 H 1.091387 0.000000 8 H 1.096009 1.754036 0.000000 9 C 1.489029 2.122572 2.119204 0.000000 10 C 2.622802 2.689113 3.267300 1.488795 0.000000 11 H 2.815980 2.514859 3.643626 2.130735 1.089352 12 H 3.082100 3.025750 3.427774 2.157913 1.100488 13 H 3.512811 3.711789 4.167570 2.150046 1.094499 14 C 2.535844 2.682678 3.459606 3.161379 3.982435 15 H 2.816590 2.520041 3.726571 3.613082 4.171803 16 H 2.741376 2.945446 3.781920 2.814290 3.408271 17 H 3.485166 3.712410 4.295364 4.108095 4.997263 18 O 2.458965 3.360291 2.852612 2.876069 4.260977 19 O 2.813200 3.856098 2.668444 3.170827 4.653966 20 H 2.680195 3.770995 2.547055 2.611806 4.038266 21 O 2.391152 3.283881 2.517536 1.380268 2.447721 22 H 3.226427 4.023885 3.449296 1.938214 2.512931 11 12 13 14 15 11 H 0.000000 12 H 1.768302 0.000000 13 H 1.760443 1.766398 0.000000 14 C 3.665842 4.866370 4.531331 0.000000 15 H 3.614806 4.949533 4.846704 1.090481 0.000000 16 H 3.097963 4.418439 3.749353 1.090292 1.773018 17 H 4.700490 5.916567 5.448066 1.089814 1.768435 18 O 4.537501 5.024350 4.687467 2.309717 3.278924 19 O 5.179800 5.189734 5.094707 3.616530 4.470297 20 H 4.718819 4.522330 4.386929 3.886321 4.727249 21 O 3.355324 2.849496 2.699687 4.085024 4.740644 22 H 3.505095 2.922458 2.362919 4.662783 5.342965 16 17 18 19 20 16 H 0.000000 17 H 1.770607 0.000000 18 O 2.583864 2.518145 0.000000 19 O 3.880599 3.891279 1.420408 0.000000 20 H 3.916430 4.336357 1.873574 0.968435 0.000000 21 O 3.753605 4.854443 2.954001 2.713199 1.847489 22 H 4.133860 5.402748 3.619976 3.450705 2.537897 21 22 21 O 0.000000 22 H 0.959170 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.260763 0.438419 1.572498 2 6 0 -2.248765 -0.439233 0.928069 3 1 0 -2.224417 -1.330236 1.557617 4 1 0 -3.169466 -0.453027 0.344460 5 6 0 -1.035541 -0.406068 0.002526 6 6 0 0.273828 -0.445534 0.833834 7 1 0 0.364880 -1.448870 1.253539 8 1 0 0.163264 0.240112 1.681715 9 6 0 1.512867 -0.100229 0.083664 10 6 0 2.720173 -0.970628 0.047219 11 1 0 2.433888 -2.016349 -0.058591 12 1 0 3.322439 -0.879622 0.963770 13 1 0 3.373868 -0.722728 -0.794895 14 6 0 -1.076301 -1.549781 -1.006898 15 1 0 -1.122148 -2.506043 -0.484777 16 1 0 -0.187541 -1.536776 -1.638304 17 1 0 -1.956591 -1.462715 -1.643454 18 8 0 -1.074838 0.753632 -0.836378 19 8 0 -0.909158 1.940183 -0.073353 20 1 0 0.051849 2.056909 -0.099949 21 8 0 1.717083 1.261233 -0.015620 22 1 0 2.468481 1.449377 -0.581313 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2227217 1.2539291 0.9870174 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.6438813119 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.6296741063 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.06D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999623 0.006577 -0.000662 0.026647 Ang= 3.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035221435 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000297084 0.000140808 0.000364900 2 6 -0.001128678 0.000190191 0.000712211 3 1 -0.000195371 0.000066017 0.000069916 4 1 -0.000621078 -0.000004813 0.000124930 5 6 -0.000050165 0.000630702 -0.000887696 6 6 0.000373961 0.000977202 0.000094239 7 1 -0.000454457 0.000292601 0.000477152 8 1 0.000279386 -0.000053420 0.000498331 9 6 -0.000320809 -0.004086191 0.000181839 10 6 0.000702556 0.001413005 -0.000185040 11 1 0.000325584 0.000458454 -0.000145937 12 1 0.000253406 -0.000057793 0.000453575 13 1 0.000466989 0.000113931 -0.000265699 14 6 -0.000415625 0.001338896 -0.000827124 15 1 0.000091975 0.000449358 -0.000214304 16 1 0.000122229 0.000275011 -0.000249536 17 1 -0.000285642 0.000310659 -0.000299455 18 8 -0.001784910 -0.000526766 0.002032502 19 8 0.006932507 0.000752933 -0.002576350 20 1 -0.000694394 -0.001921327 0.000747330 21 8 -0.003870646 0.000587841 0.000569945 22 1 0.000570267 -0.001347300 -0.000675727 ------------------------------------------------------------------- Cartesian Forces: Max 0.006932507 RMS 0.001320495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005488586 RMS 0.001796464 Search for a local minimum. Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 6 5 DE= 5.83D-04 DEPred=-3.62D-04 R=-1.61D+00 Trust test=-1.61D+00 RLast= 2.73D-01 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68516. Iteration 1 RMS(Cart)= 0.05401471 RMS(Int)= 0.00069487 Iteration 2 RMS(Cart)= 0.00112318 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05772 -0.00012 -0.00109 0.00000 -0.00109 2.05664 R2 2.06215 -0.00008 -0.00086 0.00000 -0.00086 2.06129 R3 2.06013 -0.00046 -0.00119 0.00000 -0.00119 2.05894 R4 2.88432 -0.00257 -0.00553 0.00000 -0.00553 2.87879 R5 2.93187 0.00088 -0.00548 0.00000 -0.00548 2.92638 R6 2.88372 -0.00283 -0.00496 0.00000 -0.00496 2.87877 R7 2.70581 -0.00103 -0.00021 0.00000 -0.00021 2.70560 R8 2.06242 -0.00040 -0.00094 0.00000 -0.00094 2.06148 R9 2.07116 -0.00039 -0.00099 0.00000 -0.00099 2.07016 R10 2.81386 0.00076 -0.00246 0.00000 -0.00246 2.81139 R11 2.81341 -0.00253 -0.00390 0.00000 -0.00390 2.80951 R12 2.60833 -0.00037 0.00133 0.00000 0.00133 2.60966 R13 2.05858 -0.00038 -0.00099 0.00000 -0.00099 2.05759 R14 2.07962 -0.00052 -0.00168 0.00000 -0.00168 2.07794 R15 2.06830 -0.00045 -0.00133 0.00000 -0.00133 2.06697 R16 2.06071 -0.00029 -0.00085 0.00000 -0.00085 2.05986 R17 2.06035 -0.00023 -0.00106 0.00000 -0.00106 2.05929 R18 2.05945 -0.00039 -0.00117 0.00000 -0.00117 2.05828 R19 2.68418 -0.00056 0.00504 0.00000 0.00504 2.68922 R20 1.83008 0.00042 -0.00033 0.00000 -0.00033 1.82975 R21 1.81257 -0.00114 -0.00202 0.00000 -0.00202 1.81055 A1 1.89328 0.00034 0.00157 0.00000 0.00157 1.89485 A2 1.89411 0.00043 0.00113 0.00000 0.00113 1.89524 A3 1.92849 -0.00053 -0.00187 0.00000 -0.00187 1.92662 A4 1.89373 0.00033 0.00111 0.00000 0.00111 1.89485 A5 1.92820 -0.00003 -0.00034 0.00000 -0.00034 1.92785 A6 1.92512 -0.00051 -0.00148 0.00000 -0.00148 1.92364 A7 1.92342 0.00026 -0.00016 0.00000 -0.00016 1.92326 A8 1.94293 0.00181 0.00086 0.00000 0.00086 1.94379 A9 1.92950 -0.00294 -0.00246 0.00000 -0.00245 1.92704 A10 1.93683 -0.00304 -0.00289 0.00000 -0.00289 1.93394 A11 1.93659 0.00383 0.00625 0.00000 0.00625 1.94284 A12 1.79132 0.00008 -0.00163 0.00000 -0.00163 1.78969 A13 1.87533 -0.00172 -0.00405 0.00000 -0.00405 1.87128 A14 1.88963 -0.00096 0.00285 0.00000 0.00286 1.89249 A15 2.01133 0.00465 0.00134 0.00000 0.00135 2.01268 A16 1.86088 0.00077 0.00125 0.00000 0.00124 1.86212 A17 1.91507 -0.00353 -0.00661 0.00000 -0.00661 1.90846 A18 1.90563 0.00055 0.00513 0.00000 0.00514 1.91077 A19 2.15501 -0.00210 -0.00278 0.00000 -0.00276 2.15225 A20 1.96936 0.00549 -0.00056 0.00000 -0.00053 1.96883 A21 2.04309 -0.00361 -0.00567 0.00000 -0.00565 2.03744 A22 1.92888 -0.00056 -0.00051 0.00000 -0.00051 1.92837 A23 1.95526 0.00023 -0.00115 0.00000 -0.00115 1.95411 A24 1.95061 -0.00036 -0.00155 0.00000 -0.00155 1.94906 A25 1.87979 0.00017 0.00106 0.00000 0.00106 1.88085 A26 1.87512 0.00041 0.00127 0.00000 0.00127 1.87639 A27 1.87048 0.00014 0.00111 0.00000 0.00111 1.87159 A28 1.91946 -0.00042 -0.00093 0.00000 -0.00093 1.91853 A29 1.93089 -0.00029 -0.00103 0.00000 -0.00103 1.92986 A30 1.92631 -0.00032 -0.00148 0.00000 -0.00148 1.92483 A31 1.89865 0.00041 0.00096 0.00000 0.00097 1.89961 A32 1.89206 0.00038 0.00108 0.00000 0.00108 1.89313 A33 1.89571 0.00027 0.00149 0.00000 0.00149 1.89720 A34 1.93762 -0.00443 -0.00714 0.00000 -0.00714 1.93048 A35 1.77387 -0.00379 -0.01153 0.00000 -0.01153 1.76234 A36 1.93030 -0.00202 -0.00696 0.00000 -0.00696 1.92334 D1 1.08786 0.00195 0.00901 0.00000 0.00901 1.09687 D2 -3.03852 -0.00050 0.00580 0.00000 0.00580 -3.03272 D3 -1.05935 -0.00108 0.00287 0.00000 0.00287 -1.05648 D4 -1.00738 0.00188 0.00848 0.00000 0.00848 -0.99890 D5 1.14942 -0.00056 0.00527 0.00000 0.00527 1.15469 D6 3.12858 -0.00115 0.00235 0.00000 0.00235 3.13093 D7 -3.10102 0.00182 0.00827 0.00000 0.00827 -3.09275 D8 -0.94422 -0.00062 0.00506 0.00000 0.00506 -0.93916 D9 1.03495 -0.00121 0.00213 0.00000 0.00213 1.03708 D10 1.24044 -0.00022 -0.04994 0.00000 -0.04994 1.19050 D11 -0.76324 0.00025 -0.05074 0.00000 -0.05074 -0.81399 D12 -2.90233 -0.00295 -0.06063 0.00000 -0.06063 -2.96297 D13 -0.91990 -0.00059 -0.04892 0.00000 -0.04891 -0.96882 D14 -2.92359 -0.00013 -0.04972 0.00000 -0.04972 -2.97331 D15 1.22051 -0.00333 -0.05961 0.00000 -0.05961 1.16090 D16 -2.89968 -0.00115 -0.04888 0.00000 -0.04888 -2.94856 D17 1.37982 -0.00069 -0.04968 0.00000 -0.04969 1.33014 D18 -0.75927 -0.00389 -0.05957 0.00000 -0.05958 -0.81885 D19 -1.00813 -0.00062 0.00097 0.00000 0.00097 -1.00716 D20 -3.10596 -0.00067 0.00102 0.00000 0.00103 -3.10494 D21 1.07861 -0.00061 0.00079 0.00000 0.00079 1.07940 D22 1.14103 -0.00117 -0.00069 0.00000 -0.00069 1.14034 D23 -0.95681 -0.00122 -0.00063 0.00000 -0.00063 -0.95744 D24 -3.05542 -0.00117 -0.00087 0.00000 -0.00086 -3.05628 D25 -3.07242 0.00194 0.00436 0.00000 0.00436 -3.06806 D26 1.11294 0.00189 0.00441 0.00000 0.00441 1.11735 D27 -0.98568 0.00194 0.00418 0.00000 0.00418 -0.98150 D28 1.17029 -0.00421 -0.03995 0.00000 -0.03995 1.13034 D29 -0.96926 -0.00515 -0.04235 0.00000 -0.04235 -1.01161 D30 -3.03917 -0.00343 -0.04097 0.00000 -0.04097 -3.08013 D31 -2.21140 0.00134 -0.01672 0.00000 -0.01672 -2.22812 D32 1.44540 0.00264 0.00288 0.00000 0.00287 1.44828 D33 -0.09235 -0.00035 -0.02613 0.00000 -0.02613 -0.11848 D34 -2.71874 0.00095 -0.00653 0.00000 -0.00654 -2.72528 D35 1.94127 -0.00111 -0.02547 0.00000 -0.02547 1.91581 D36 -0.68511 0.00019 -0.00587 0.00000 -0.00587 -0.69099 D37 0.72325 -0.00056 0.01027 0.00000 0.01027 0.73352 D38 -1.37309 -0.00056 0.01004 0.00000 0.01005 -1.36304 D39 2.81060 -0.00065 0.01050 0.00000 0.01051 2.82111 D40 -2.95343 0.00054 -0.00860 0.00000 -0.00861 -2.96204 D41 1.23342 0.00055 -0.00883 0.00000 -0.00884 1.22458 D42 -0.86608 0.00045 -0.00837 0.00000 -0.00837 -0.87446 D43 -3.03650 -0.00066 -0.00294 0.00000 -0.00294 -3.03945 D44 0.58480 0.00029 0.01447 0.00000 0.01447 0.59927 D45 1.58627 -0.00091 0.03001 0.00000 0.03001 1.61628 Item Value Threshold Converged? Maximum Force 0.005489 0.000450 NO RMS Force 0.001796 0.000300 NO Maximum Displacement 0.205159 0.001800 NO RMS Displacement 0.053872 0.001200 NO Predicted change in Energy=-2.484384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.269498 0.336778 -1.586516 2 6 0 2.216189 -0.529638 -0.930061 3 1 0 2.143566 -1.427507 -1.545184 4 1 0 3.135694 -0.581401 -0.347875 5 6 0 1.011922 -0.420144 -0.003522 6 6 0 -0.298696 -0.417399 -0.828360 7 1 0 -0.407167 -1.410962 -1.265512 8 1 0 -0.181245 0.282440 -1.662935 9 6 0 -1.529857 -0.077529 -0.065434 10 6 0 -2.752530 -0.923353 -0.069374 11 1 0 -2.487271 -1.976991 0.001590 12 1 0 -3.343779 -0.787262 -0.986447 13 1 0 -3.407068 -0.691154 0.775641 14 6 0 1.000455 -1.542110 1.026885 15 1 0 0.998903 -2.508870 0.523363 16 1 0 0.115160 -1.472900 1.658532 17 1 0 1.885720 -1.483581 1.658726 18 8 0 1.115247 0.751151 0.813350 19 8 0 1.058707 1.926524 0.013075 20 1 0 0.110575 2.121297 0.038341 21 8 0 -1.716714 1.283997 0.070287 22 1 0 -2.465536 1.459830 0.641518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088325 0.000000 3 H 1.769256 1.090788 0.000000 4 H 1.768496 1.089545 1.770243 0.000000 5 C 2.158773 1.523391 2.161509 2.157542 0.000000 6 C 2.781942 2.519441 2.738394 3.471713 1.548575 7 H 3.212813 2.787697 2.566073 3.752611 2.141997 8 H 2.452536 2.635197 2.888345 3.671197 2.161232 9 C 4.113446 3.871026 4.184034 4.701172 2.565513 10 C 5.395407 5.058059 5.138477 5.904717 3.798507 11 H 5.522903 5.008527 4.913156 5.804096 3.829903 12 H 5.756077 5.566219 5.552753 6.514117 4.480296 13 H 6.233766 5.878480 6.061187 6.639433 4.495333 14 C 3.459849 2.516495 2.816980 2.715175 1.523377 15 H 3.763471 2.740727 2.599709 3.006671 2.154195 16 H 4.294932 3.464805 3.792135 3.734176 2.162151 17 H 3.740667 2.778675 3.214758 2.530379 2.158122 18 O 2.695062 2.427339 3.371449 2.684463 1.431742 19 O 2.559688 2.874370 3.854169 3.276255 2.347193 20 H 3.238150 3.521203 4.385729 4.074934 2.696869 21 O 4.419514 4.444963 4.986358 5.215404 3.217919 22 H 5.352189 5.324132 5.861928 6.043120 4.005383 6 7 8 9 10 6 C 0.000000 7 H 1.090887 0.000000 8 H 1.095484 1.754023 0.000000 9 C 1.487725 2.116285 2.121400 0.000000 10 C 2.617891 2.677543 3.256514 1.486730 0.000000 11 H 2.812651 2.500554 3.632276 2.128166 1.088830 12 H 3.071534 3.015058 3.406394 2.154600 1.099600 13 H 3.508524 3.699167 4.159384 2.146594 1.093795 14 C 2.528775 2.693267 3.458400 3.121000 3.958477 15 H 2.808054 2.526363 3.736852 3.557068 4.115635 16 H 2.733128 2.970975 3.768450 2.761376 3.392831 17 H 3.477645 3.716688 4.292390 4.076258 4.981320 18 O 2.461697 3.363650 2.834178 2.907841 4.306142 19 O 2.836288 3.862950 2.655089 3.274607 4.759635 20 H 2.713605 3.800650 2.522081 2.745290 4.180774 21 O 2.390207 3.280560 2.522863 1.380974 2.442297 22 H 3.221758 4.014360 3.451772 1.933584 2.503457 11 12 13 14 15 11 H 0.000000 12 H 1.767845 0.000000 13 H 1.760272 1.765841 0.000000 14 C 3.661228 4.847234 4.495944 0.000000 15 H 3.564906 4.909415 4.772873 1.090029 0.000000 16 H 3.126053 4.407978 3.714393 1.089732 1.772807 17 H 4.702404 5.901649 5.424148 1.089193 1.768251 18 O 4.591279 5.048652 4.746893 2.306040 3.274960 19 O 5.273663 5.267405 5.232293 3.614226 4.465053 20 H 4.852434 4.630601 4.563694 3.897391 4.739496 21 O 3.351495 2.837982 2.693704 4.035464 4.686758 22 H 3.495957 2.910498 2.351851 4.601439 5.269429 16 17 18 19 20 16 H 0.000000 17 H 1.770592 0.000000 18 O 2.580874 2.510442 0.000000 19 O 3.892800 3.875686 1.423074 0.000000 20 H 3.942498 4.332659 1.867433 0.968261 0.000000 21 O 3.671344 4.812501 2.975915 2.849399 2.010243 22 H 4.036733 5.350870 3.654279 3.610128 2.727216 21 22 21 O 0.000000 22 H 0.958100 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.281172 0.320285 1.572680 2 6 0 -2.218608 -0.545780 0.916578 3 1 0 -2.143150 -1.443113 1.532142 4 1 0 -3.134695 -0.603758 0.329611 5 6 0 -1.010291 -0.428218 -0.003677 6 6 0 0.295960 -0.416612 0.827983 7 1 0 0.408838 -1.409404 1.265772 8 1 0 0.169449 0.282456 1.661880 9 6 0 1.528766 -0.068492 0.071461 10 6 0 2.757070 -0.906063 0.081842 11 1 0 2.499286 -1.961466 0.009578 12 1 0 3.342599 -0.765954 1.001975 13 1 0 3.414427 -0.669497 -0.759767 14 6 0 -0.985896 -1.550125 -1.033923 15 1 0 -0.980460 -2.516832 -0.530325 16 1 0 -0.097805 -1.474982 -1.660950 17 1 0 -1.868228 -1.497586 -1.670376 18 8 0 -1.117239 0.742320 -0.821167 19 8 0 -1.072789 1.918081 -0.020700 20 1 0 -0.125871 2.119233 -0.041037 21 8 0 1.707156 1.294256 -0.063389 22 1 0 2.457745 1.475103 -0.630721 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2269299 1.2402047 0.9795834 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 512.7017499277 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 512.6875100362 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.04D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Lowest energy guess from the checkpoint file: "c5t-oh-avtz-15-p011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.002067 -0.000251 0.008216 Ang= 0.97 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 -0.004508 0.000410 -0.018435 Ang= -2.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035912692 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000048174 0.000158999 -0.000021981 2 6 -0.000451294 0.000044529 0.000123769 3 1 -0.000051981 -0.000075544 -0.000042875 4 1 -0.000113063 0.000045561 0.000126760 5 6 -0.000002031 0.000222469 -0.000412124 6 6 -0.000141872 0.000389638 0.000489882 7 1 -0.000117003 0.000012066 -0.000063461 8 1 0.000307271 0.000196424 0.000134930 9 6 -0.000267528 0.000111725 0.000026013 10 6 0.000524755 0.000290292 0.000156301 11 1 0.000103699 -0.000034871 -0.000049321 12 1 -0.000105437 -0.000055828 0.000016477 13 1 0.000074189 0.000063003 0.000012615 14 6 -0.000107849 0.000718477 -0.000174945 15 1 0.000003984 0.000123130 -0.000207952 16 1 -0.000046113 0.000070823 0.000030353 17 1 0.000030354 0.000096549 -0.000014248 18 8 -0.000830633 0.000535608 0.000363223 19 8 0.000970034 -0.001141944 -0.000613216 20 1 -0.000364558 -0.001012833 0.000535984 21 8 0.000588131 -0.000308848 -0.000242557 22 1 0.000045120 -0.000449426 -0.000173625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141944 RMS 0.000351261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003251527 RMS 0.000520165 Search for a local minimum. Step number 7 out of a maximum of 112 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 6 5 7 ITU= 0 -1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00343 0.00375 0.00691 0.00831 Eigenvalues --- 0.01337 0.01722 0.01907 0.03096 0.04592 Eigenvalues --- 0.05138 0.05449 0.05602 0.05617 0.05642 Eigenvalues --- 0.05673 0.05810 0.07123 0.07273 0.07986 Eigenvalues --- 0.09784 0.13196 0.15843 0.15946 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16018 0.16461 0.17004 0.17684 Eigenvalues --- 0.22242 0.23147 0.25411 0.28499 0.29224 Eigenvalues --- 0.29536 0.30774 0.32875 0.33150 0.33469 Eigenvalues --- 0.33590 0.33783 0.34043 0.34083 0.34139 Eigenvalues --- 0.34209 0.34241 0.34250 0.34309 0.34580 Eigenvalues --- 0.38113 0.44772 0.46770 0.50812 0.53576 RFO step: Lambda=-8.11499514D-05 EMin= 3.31221476D-03 Quartic linear search produced a step of -0.02553. Iteration 1 RMS(Cart)= 0.00955764 RMS(Int)= 0.00002773 Iteration 2 RMS(Cart)= 0.00004265 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05664 0.00014 -0.00001 0.00048 0.00047 2.05711 R2 2.06129 0.00009 -0.00001 0.00038 0.00037 2.06166 R3 2.05894 -0.00003 -0.00001 0.00013 0.00011 2.05906 R4 2.87879 -0.00065 -0.00006 -0.00088 -0.00095 2.87784 R5 2.92638 -0.00102 -0.00006 -0.00142 -0.00149 2.92490 R6 2.87877 -0.00099 -0.00006 -0.00186 -0.00192 2.87685 R7 2.70560 -0.00118 0.00000 -0.00189 -0.00189 2.70371 R8 2.06148 0.00003 -0.00001 0.00019 0.00018 2.06165 R9 2.07016 0.00006 -0.00001 0.00031 0.00029 2.07046 R10 2.81139 -0.00101 -0.00003 -0.00175 -0.00178 2.80961 R11 2.80951 -0.00064 -0.00005 -0.00096 -0.00100 2.80851 R12 2.60966 -0.00087 0.00002 -0.00159 -0.00157 2.60809 R13 2.05759 0.00005 -0.00001 0.00028 0.00027 2.05786 R14 2.07794 0.00004 -0.00002 0.00036 0.00034 2.07828 R15 2.06697 -0.00002 -0.00002 0.00018 0.00016 2.06713 R16 2.05986 -0.00001 -0.00001 0.00013 0.00012 2.05998 R17 2.05929 0.00006 -0.00001 0.00032 0.00031 2.05960 R18 2.05828 0.00002 -0.00001 0.00024 0.00022 2.05850 R19 2.68922 -0.00176 0.00006 -0.00413 -0.00407 2.68515 R20 1.82975 0.00017 0.00000 0.00048 0.00048 1.83023 R21 1.81055 -0.00022 -0.00002 0.00001 -0.00001 1.81053 A1 1.89485 0.00007 0.00002 0.00035 0.00037 1.89522 A2 1.89524 0.00012 0.00001 0.00009 0.00010 1.89534 A3 1.92662 -0.00009 -0.00002 -0.00021 -0.00023 1.92639 A4 1.89485 0.00012 0.00001 0.00051 0.00052 1.89537 A5 1.92785 0.00001 0.00000 0.00029 0.00029 1.92814 A6 1.92364 -0.00022 -0.00002 -0.00099 -0.00101 1.92263 A7 1.92326 -0.00014 0.00000 -0.00040 -0.00040 1.92286 A8 1.94379 0.00014 0.00001 0.00157 0.00158 1.94537 A9 1.92704 0.00017 -0.00003 0.00028 0.00025 1.92729 A10 1.93394 0.00018 -0.00003 0.00080 0.00077 1.93470 A11 1.94284 -0.00022 0.00007 -0.00146 -0.00139 1.94146 A12 1.78969 -0.00013 -0.00002 -0.00079 -0.00081 1.78888 A13 1.87128 0.00033 -0.00005 0.00119 0.00114 1.87243 A14 1.89249 -0.00004 0.00003 -0.00120 -0.00116 1.89133 A15 2.01268 -0.00076 0.00002 -0.00210 -0.00208 2.01059 A16 1.86212 -0.00002 0.00001 0.00077 0.00078 1.86290 A17 1.90846 0.00017 -0.00008 0.00047 0.00039 1.90885 A18 1.91077 0.00037 0.00006 0.00107 0.00113 1.91189 A19 2.15225 0.00027 -0.00003 0.00155 0.00152 2.15377 A20 1.96883 -0.00054 -0.00001 -0.00084 -0.00085 1.96798 A21 2.03744 0.00032 -0.00007 0.00194 0.00187 2.03930 A22 1.92837 -0.00014 -0.00001 -0.00072 -0.00072 1.92765 A23 1.95411 0.00021 -0.00001 0.00136 0.00135 1.95545 A24 1.94906 -0.00015 -0.00002 -0.00049 -0.00050 1.94855 A25 1.88085 -0.00002 0.00001 -0.00019 -0.00018 1.88068 A26 1.87639 0.00011 0.00001 0.00017 0.00018 1.87657 A27 1.87159 -0.00001 0.00001 -0.00015 -0.00014 1.87145 A28 1.91853 -0.00032 -0.00001 -0.00134 -0.00135 1.91718 A29 1.92986 0.00000 -0.00001 0.00019 0.00017 1.93004 A30 1.92483 -0.00007 -0.00002 -0.00018 -0.00019 1.92463 A31 1.89961 0.00017 0.00001 0.00068 0.00069 1.90031 A32 1.89313 0.00018 0.00001 0.00059 0.00061 1.89374 A33 1.89720 0.00005 0.00002 0.00009 0.00011 1.89730 A34 1.93048 -0.00325 -0.00008 -0.00740 -0.00749 1.92299 A35 1.76234 -0.00215 -0.00014 -0.00795 -0.00808 1.75426 A36 1.92334 -0.00075 -0.00008 -0.00220 -0.00228 1.92106 D1 1.09687 -0.00013 0.00011 -0.00079 -0.00068 1.09619 D2 -3.03272 0.00010 0.00007 0.00105 0.00112 -3.03160 D3 -1.05648 0.00013 0.00003 0.00115 0.00118 -1.05530 D4 -0.99890 -0.00017 0.00010 -0.00128 -0.00118 -1.00008 D5 1.15469 0.00006 0.00006 0.00056 0.00062 1.15531 D6 3.13093 0.00009 0.00003 0.00066 0.00069 3.13162 D7 -3.09275 -0.00018 0.00010 -0.00145 -0.00136 -3.09411 D8 -0.93916 0.00005 0.00006 0.00038 0.00044 -0.93872 D9 1.03708 0.00008 0.00003 0.00048 0.00051 1.03759 D10 1.19050 0.00014 -0.00059 0.00076 0.00017 1.19067 D11 -0.81399 0.00002 -0.00060 -0.00015 -0.00074 -0.81473 D12 -2.96297 0.00010 -0.00071 0.00087 0.00015 -2.96281 D13 -0.96882 -0.00007 -0.00057 -0.00152 -0.00209 -0.97091 D14 -2.97331 -0.00018 -0.00058 -0.00243 -0.00301 -2.97632 D15 1.16090 -0.00010 -0.00070 -0.00141 -0.00211 1.15878 D16 -2.94856 0.00011 -0.00057 -0.00018 -0.00075 -2.94931 D17 1.33014 -0.00001 -0.00058 -0.00108 -0.00166 1.32847 D18 -0.81885 0.00007 -0.00070 -0.00007 -0.00077 -0.81961 D19 -1.00716 0.00006 0.00001 -0.00033 -0.00032 -1.00747 D20 -3.10494 0.00006 0.00001 -0.00043 -0.00042 -3.10535 D21 1.07940 0.00004 0.00001 -0.00055 -0.00054 1.07887 D22 1.14034 0.00010 -0.00001 0.00084 0.00083 1.14117 D23 -0.95744 0.00010 -0.00001 0.00074 0.00073 -0.95671 D24 -3.05628 0.00008 -0.00001 0.00062 0.00061 -3.05567 D25 -3.06806 -0.00014 0.00005 -0.00093 -0.00088 -3.06894 D26 1.11735 -0.00014 0.00005 -0.00103 -0.00098 1.11637 D27 -0.98150 -0.00016 0.00005 -0.00115 -0.00110 -0.98260 D28 1.13034 -0.00004 -0.00047 0.00141 0.00094 1.13128 D29 -1.01161 0.00017 -0.00050 0.00274 0.00224 -1.00937 D30 -3.08013 0.00013 -0.00048 0.00292 0.00244 -3.07769 D31 -2.22812 0.00007 -0.00020 0.01730 0.01710 -2.21102 D32 1.44828 -0.00009 0.00003 0.01155 0.01159 1.45986 D33 -0.11848 0.00010 -0.00031 0.01775 0.01744 -0.10104 D34 -2.72528 -0.00006 -0.00008 0.01201 0.01193 -2.71334 D35 1.91581 0.00038 -0.00030 0.01955 0.01925 1.93506 D36 -0.69099 0.00022 -0.00007 0.01381 0.01374 -0.67725 D37 0.73352 0.00003 0.00012 -0.00471 -0.00460 0.72892 D38 -1.36304 0.00001 0.00012 -0.00489 -0.00477 -1.36781 D39 2.82111 -0.00001 0.00012 -0.00530 -0.00518 2.81593 D40 -2.96204 -0.00004 -0.00010 0.00046 0.00036 -2.96168 D41 1.22458 -0.00006 -0.00010 0.00029 0.00019 1.22477 D42 -0.87446 -0.00008 -0.00010 -0.00013 -0.00022 -0.87468 D43 -3.03945 -0.00002 -0.00003 -0.00174 -0.00178 -3.04122 D44 0.59927 -0.00017 0.00017 -0.00703 -0.00686 0.59241 D45 1.61628 -0.00033 0.00035 0.00419 0.00454 1.62082 Item Value Threshold Converged? Maximum Force 0.003252 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.026754 0.001800 NO RMS Displacement 0.009565 0.001200 NO Predicted change in Energy=-4.070521D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.272519 0.340546 -1.581113 2 6 0 2.216465 -0.528363 -0.927777 3 1 0 2.144672 -1.424331 -1.546104 4 1 0 3.133891 -0.582722 -0.342444 5 6 0 1.010348 -0.420403 -0.004295 6 6 0 -0.297074 -0.411970 -0.832683 7 1 0 -0.407177 -1.403356 -1.274576 8 1 0 -0.174885 0.291923 -1.663365 9 6 0 -1.527447 -0.072608 -0.070097 10 6 0 -2.745234 -0.924484 -0.060667 11 1 0 -2.473217 -1.976161 0.015748 12 1 0 -3.344074 -0.798509 -0.974469 13 1 0 -3.395103 -0.689978 0.787420 14 6 0 0.993421 -1.543402 1.023405 15 1 0 0.991601 -2.508648 0.516847 16 1 0 0.106230 -1.473653 1.652608 17 1 0 1.877056 -1.487674 1.657979 18 8 0 1.112064 0.747838 0.815392 19 8 0 1.056148 1.917609 0.010704 20 1 0 0.107037 2.108036 0.041479 21 8 0 -1.717898 1.288329 0.057851 22 1 0 -2.467571 1.463199 0.628249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088574 0.000000 3 H 1.769848 1.090982 0.000000 4 H 1.768809 1.089605 1.770779 0.000000 5 C 2.158350 1.522890 2.161420 2.156415 0.000000 6 C 2.780151 2.518029 2.737877 3.470016 1.547789 7 H 3.211842 2.787361 2.566339 3.752528 2.142239 8 H 2.449269 2.632967 2.887841 3.668492 2.159791 9 C 4.110183 3.867843 4.182130 4.697069 2.562361 10 C 5.393506 5.052450 5.134934 5.895787 3.789680 11 H 5.517165 4.997948 4.905996 5.788750 3.815234 12 H 5.762949 5.567293 5.553805 6.512299 4.477186 13 H 6.228472 5.870070 6.055882 6.626903 4.484137 14 C 3.459606 2.516596 2.818144 2.714786 1.522361 15 H 3.762990 2.740211 2.600208 3.006156 2.152373 16 H 4.294308 3.464831 3.793341 3.733727 2.161503 17 H 3.740388 2.778779 3.215864 2.529874 2.157176 18 O 2.693656 2.426321 3.370647 2.683050 1.430741 19 O 2.549622 2.865286 3.844100 3.270074 2.338509 20 H 3.232049 3.512797 4.376070 4.068098 2.685343 21 O 4.416778 4.444215 4.985042 5.215450 3.219776 22 H 5.348840 5.322380 5.859900 6.041888 4.005495 6 7 8 9 10 6 C 0.000000 7 H 1.090981 0.000000 8 H 1.095640 1.754733 0.000000 9 C 1.486782 2.115814 2.121511 0.000000 10 C 2.617664 2.677574 3.264196 1.486199 0.000000 11 H 2.811072 2.502312 3.639499 2.127291 1.088970 12 H 3.074690 3.013514 3.421604 2.155216 1.099778 13 H 3.507108 3.699789 4.164165 2.145838 1.093881 14 C 2.527960 2.694810 3.457180 3.116690 3.941549 15 H 2.806774 2.527340 3.735936 3.553083 4.099639 16 H 2.732489 2.972698 3.767222 2.756726 3.371608 17 H 3.476691 3.718159 4.290543 4.071769 4.963516 18 O 2.459060 3.362097 2.829899 2.902454 4.294518 19 O 2.823021 3.849945 2.638333 3.262277 4.746903 20 H 2.697756 3.785008 2.506837 2.727488 4.164379 21 O 2.388055 3.276969 2.517200 1.380142 2.442541 22 H 3.218949 4.010375 3.446707 1.931378 2.500546 11 12 13 14 15 11 H 0.000000 12 H 1.767988 0.000000 13 H 1.760573 1.765966 0.000000 14 C 3.635964 4.833242 4.476959 0.000000 15 H 3.541132 4.893534 4.756464 1.090094 0.000000 16 H 3.096025 4.388843 3.690803 1.089894 1.773430 17 H 4.675513 5.887693 5.402763 1.089312 1.768785 18 O 4.573165 5.044993 4.731030 2.303720 3.272361 19 O 5.255272 5.264011 5.216937 3.606674 4.455570 20 H 4.831049 4.624966 4.544259 3.883665 4.724638 21 O 3.350996 2.839899 2.694250 4.037604 4.687121 22 H 3.493477 2.907281 2.349856 4.601550 5.268193 16 17 18 19 20 16 H 0.000000 17 H 1.770890 0.000000 18 O 2.578304 2.508521 0.000000 19 O 3.885723 3.870834 1.420920 0.000000 20 H 3.927369 4.321478 1.859882 0.968515 0.000000 21 O 3.674130 4.815631 2.979041 2.844916 2.000643 22 H 4.037184 5.351988 3.655209 3.606168 2.718220 21 22 21 O 0.000000 22 H 0.958093 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.284953 0.336110 1.562910 2 6 0 -2.221009 -0.535590 0.914030 3 1 0 -2.148621 -1.428289 1.536998 4 1 0 -3.134736 -0.597033 0.323635 5 6 0 -1.010041 -0.426283 -0.002922 6 6 0 0.292470 -0.407780 0.833006 7 1 0 0.404642 -1.396545 1.280219 8 1 0 0.162131 0.299430 1.659622 9 6 0 1.525667 -0.066205 0.075991 10 6 0 2.747473 -0.912358 0.077676 11 1 0 2.480846 -1.965655 0.004658 12 1 0 3.340370 -0.779258 0.994338 13 1 0 3.401174 -0.678780 -0.767718 14 6 0 -0.981843 -1.554014 -1.025180 15 1 0 -0.978451 -2.516846 -0.514057 16 1 0 -0.091331 -1.483038 -1.649536 17 1 0 -1.862011 -1.505444 -1.665139 18 8 0 -1.112451 0.737594 -0.828707 19 8 0 -1.066725 1.911390 -0.029254 20 1 0 -0.118354 2.106148 -0.055408 21 8 0 1.710472 1.294998 -0.057288 22 1 0 2.462633 1.470719 -0.624137 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2322427 1.2437656 0.9826256 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.2509088528 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.2366523716 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.03D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002008 0.000603 0.000810 Ang= 0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035956518 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000043503 -0.000035707 0.000066474 2 6 -0.000133122 -0.000004537 0.000063289 3 1 -0.000025176 0.000037583 0.000047324 4 1 -0.000055915 0.000004702 0.000010131 5 6 0.000057005 -0.000353719 0.000051244 6 6 -0.000099903 0.000066354 0.000017795 7 1 -0.000001358 0.000026179 -0.000056480 8 1 0.000103771 -0.000028195 0.000247101 9 6 -0.000217164 -0.000300307 -0.000254927 10 6 0.000305593 0.000213545 0.000173280 11 1 0.000041782 0.000049182 -0.000036457 12 1 -0.000022555 -0.000034392 0.000066978 13 1 0.000044053 -0.000006723 -0.000007510 14 6 -0.000020191 0.000067764 -0.000214126 15 1 0.000002826 0.000017536 0.000009205 16 1 0.000047283 0.000034858 -0.000040101 17 1 -0.000036619 0.000029495 -0.000046916 18 8 -0.000037510 -0.000398998 0.000291837 19 8 -0.000073337 0.000539860 -0.000179008 20 1 0.000038831 0.000090090 -0.000178807 21 8 0.000073894 0.000127665 0.000091893 22 1 0.000051317 -0.000142235 -0.000122219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539860 RMS 0.000145075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000722885 RMS 0.000137445 Search for a local minimum. Step number 8 out of a maximum of 112 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 6 5 7 8 DE= -4.38D-05 DEPred=-4.07D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 2.1213D-01 1.2768D-01 Trust test= 1.08D+00 RLast= 4.26D-02 DXMaxT set to 1.28D-01 ITU= 1 0 -1 1 0 -1 0 0 Eigenvalues --- 0.00331 0.00343 0.00365 0.00507 0.00830 Eigenvalues --- 0.01289 0.01714 0.01930 0.03388 0.04622 Eigenvalues --- 0.05351 0.05444 0.05606 0.05621 0.05648 Eigenvalues --- 0.05681 0.05870 0.07113 0.07274 0.08011 Eigenvalues --- 0.09730 0.13150 0.15824 0.15942 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16017 0.16039 0.16871 0.17348 0.17635 Eigenvalues --- 0.22358 0.23228 0.25523 0.28012 0.29204 Eigenvalues --- 0.29751 0.30654 0.32838 0.33259 0.33485 Eigenvalues --- 0.33661 0.33763 0.34035 0.34082 0.34133 Eigenvalues --- 0.34210 0.34241 0.34248 0.34327 0.34675 Eigenvalues --- 0.38850 0.45681 0.51066 0.51934 0.53562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.48859088D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07482 -0.07482 Iteration 1 RMS(Cart)= 0.01095687 RMS(Int)= 0.00004510 Iteration 2 RMS(Cart)= 0.00007401 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05711 -0.00007 0.00004 -0.00006 -0.00002 2.05708 R2 2.06166 -0.00006 0.00003 -0.00006 -0.00003 2.06163 R3 2.05906 -0.00004 0.00001 -0.00003 -0.00002 2.05904 R4 2.87784 -0.00032 -0.00007 -0.00080 -0.00087 2.87698 R5 2.92490 -0.00030 -0.00011 -0.00089 -0.00100 2.92390 R6 2.87685 -0.00031 -0.00014 -0.00107 -0.00121 2.87564 R7 2.70371 0.00015 -0.00014 0.00005 -0.00009 2.70362 R8 2.06165 0.00000 0.00001 0.00008 0.00009 2.06175 R9 2.07046 -0.00019 0.00002 -0.00049 -0.00047 2.06999 R10 2.80961 -0.00030 -0.00013 -0.00122 -0.00136 2.80825 R11 2.80851 -0.00043 -0.00008 -0.00125 -0.00133 2.80718 R12 2.60809 -0.00003 -0.00012 -0.00080 -0.00091 2.60718 R13 2.05786 -0.00004 0.00002 -0.00001 0.00001 2.05786 R14 2.07828 -0.00005 0.00003 0.00005 0.00007 2.07835 R15 2.06713 -0.00003 0.00001 0.00003 0.00004 2.06717 R16 2.05998 -0.00002 0.00001 0.00001 0.00002 2.05999 R17 2.05960 -0.00006 0.00002 -0.00005 -0.00002 2.05958 R18 2.05850 -0.00006 0.00002 -0.00005 -0.00003 2.05847 R19 2.68515 0.00072 -0.00030 0.00026 -0.00004 2.68511 R20 1.83023 -0.00003 0.00004 -0.00001 0.00003 1.83026 R21 1.81053 -0.00014 0.00000 -0.00019 -0.00019 1.81034 A1 1.89522 0.00005 0.00003 0.00022 0.00025 1.89546 A2 1.89534 0.00005 0.00001 0.00016 0.00017 1.89551 A3 1.92639 -0.00006 -0.00002 -0.00021 -0.00023 1.92616 A4 1.89537 0.00004 0.00004 0.00026 0.00030 1.89566 A5 1.92814 -0.00003 0.00002 -0.00009 -0.00007 1.92807 A6 1.92263 -0.00004 -0.00008 -0.00032 -0.00039 1.92224 A7 1.92286 0.00010 -0.00003 0.00018 0.00015 1.92301 A8 1.94537 -0.00005 0.00012 0.00001 0.00013 1.94550 A9 1.92729 -0.00001 0.00002 0.00061 0.00063 1.92792 A10 1.93470 -0.00005 0.00006 -0.00016 -0.00010 1.93460 A11 1.94146 -0.00010 -0.00010 -0.00153 -0.00163 1.93982 A12 1.78888 0.00011 -0.00006 0.00091 0.00085 1.78973 A13 1.87243 0.00013 0.00009 0.00132 0.00140 1.87383 A14 1.89133 0.00002 -0.00009 -0.00112 -0.00121 1.89012 A15 2.01059 -0.00042 -0.00016 -0.00289 -0.00305 2.00755 A16 1.86290 -0.00002 0.00006 0.00077 0.00083 1.86372 A17 1.90885 0.00013 0.00003 0.00176 0.00179 1.91064 A18 1.91189 0.00019 0.00008 0.00043 0.00050 1.91240 A19 2.15377 0.00018 0.00011 0.00259 0.00268 2.15645 A20 1.96798 -0.00014 -0.00006 0.00013 0.00004 1.96802 A21 2.03930 0.00001 0.00014 0.00242 0.00254 2.04184 A22 1.92765 -0.00009 -0.00005 -0.00082 -0.00088 1.92677 A23 1.95545 0.00011 0.00010 0.00126 0.00136 1.95681 A24 1.94855 -0.00003 -0.00004 -0.00016 -0.00019 1.94836 A25 1.88068 -0.00001 -0.00001 -0.00022 -0.00024 1.88044 A26 1.87657 0.00004 0.00001 0.00002 0.00003 1.87661 A27 1.87145 -0.00002 -0.00001 -0.00010 -0.00011 1.87134 A28 1.91718 0.00002 -0.00010 0.00008 -0.00002 1.91716 A29 1.93004 -0.00004 0.00001 -0.00019 -0.00017 1.92987 A30 1.92463 -0.00005 -0.00001 -0.00028 -0.00029 1.92434 A31 1.90031 0.00002 0.00005 0.00031 0.00036 1.90067 A32 1.89374 0.00002 0.00005 0.00019 0.00024 1.89398 A33 1.89730 0.00003 0.00001 -0.00011 -0.00010 1.89721 A34 1.92299 0.00012 -0.00056 0.00068 0.00012 1.92311 A35 1.75426 0.00033 -0.00060 0.00246 0.00185 1.75611 A36 1.92106 -0.00021 -0.00017 -0.00089 -0.00106 1.92001 D1 1.09619 -0.00001 -0.00005 -0.00101 -0.00106 1.09513 D2 -3.03160 -0.00004 0.00008 -0.00107 -0.00099 -3.03259 D3 -1.05530 0.00006 0.00009 0.00040 0.00048 -1.05481 D4 -1.00008 -0.00001 -0.00009 -0.00109 -0.00117 -1.00125 D5 1.15531 -0.00004 0.00005 -0.00115 -0.00111 1.15421 D6 3.13162 0.00005 0.00005 0.00032 0.00037 3.13199 D7 -3.09411 -0.00001 -0.00010 -0.00114 -0.00124 -3.09535 D8 -0.93872 -0.00005 0.00003 -0.00121 -0.00117 -0.93989 D9 1.03759 0.00005 0.00004 0.00026 0.00030 1.03789 D10 1.19067 0.00000 0.00001 0.00201 0.00202 1.19270 D11 -0.81473 -0.00005 -0.00006 0.00100 0.00095 -0.81378 D12 -2.96281 -0.00002 0.00001 0.00335 0.00336 -2.95946 D13 -0.97091 0.00003 -0.00016 0.00198 0.00182 -0.96909 D14 -2.97632 -0.00002 -0.00023 0.00097 0.00075 -2.97557 D15 1.15878 0.00001 -0.00016 0.00331 0.00315 1.16194 D16 -2.94931 -0.00001 -0.00006 0.00185 0.00180 -2.94751 D17 1.32847 -0.00006 -0.00012 0.00085 0.00072 1.32919 D18 -0.81961 -0.00003 -0.00006 0.00319 0.00313 -0.81648 D19 -1.00747 -0.00001 -0.00002 -0.00062 -0.00064 -1.00812 D20 -3.10535 -0.00002 -0.00003 -0.00094 -0.00097 -3.10632 D21 1.07887 0.00000 -0.00004 -0.00051 -0.00055 1.07832 D22 1.14117 0.00004 0.00006 -0.00050 -0.00043 1.14074 D23 -0.95671 0.00003 0.00005 -0.00081 -0.00076 -0.95747 D24 -3.05567 0.00005 0.00005 -0.00038 -0.00034 -3.05601 D25 -3.06894 -0.00004 -0.00007 -0.00185 -0.00192 -3.07085 D26 1.11637 -0.00005 -0.00007 -0.00217 -0.00224 1.11413 D27 -0.98260 -0.00003 -0.00008 -0.00174 -0.00182 -0.98442 D28 1.13128 -0.00010 0.00007 -0.00422 -0.00415 1.12713 D29 -1.00937 -0.00015 0.00017 -0.00381 -0.00364 -1.01301 D30 -3.07769 -0.00010 0.00018 -0.00343 -0.00324 -3.08093 D31 -2.21102 0.00009 0.00128 0.01851 0.01979 -2.19123 D32 1.45986 -0.00002 0.00087 0.00762 0.00849 1.46836 D33 -0.10104 0.00006 0.00131 0.01956 0.02086 -0.08018 D34 -2.71334 -0.00005 0.00089 0.00867 0.00957 -2.70378 D35 1.93506 0.00021 0.00144 0.02174 0.02318 1.95823 D36 -0.67725 0.00010 0.00103 0.01085 0.01188 -0.66537 D37 0.72892 -0.00005 -0.00034 -0.00877 -0.00912 0.71981 D38 -1.36781 -0.00005 -0.00036 -0.00876 -0.00912 -1.37693 D39 2.81593 -0.00008 -0.00039 -0.00939 -0.00978 2.80614 D40 -2.96168 0.00002 0.00003 0.00190 0.00193 -2.95975 D41 1.22477 0.00002 0.00001 0.00191 0.00193 1.22670 D42 -0.87468 -0.00001 -0.00002 0.00128 0.00127 -0.87341 D43 -3.04122 0.00002 -0.00013 0.00027 0.00013 -3.04109 D44 0.59241 -0.00014 -0.00051 -0.00997 -0.01048 0.58194 D45 1.62082 -0.00016 0.00034 -0.00424 -0.00390 1.61692 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.032452 0.001800 NO RMS Displacement 0.010979 0.001200 NO Predicted change in Energy=-9.661664D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.275604 0.345099 -1.573873 2 6 0 2.217274 -0.525987 -0.923663 3 1 0 2.148531 -1.420080 -1.545016 4 1 0 3.131942 -0.581628 -0.334169 5 6 0 1.007472 -0.421476 -0.005375 6 6 0 -0.295948 -0.409385 -0.839024 7 1 0 -0.406784 -1.399195 -1.284371 8 1 0 -0.168488 0.297202 -1.666291 9 6 0 -1.525809 -0.068128 -0.077859 10 6 0 -2.738380 -0.925782 -0.049487 11 1 0 -2.459184 -1.975125 0.032921 12 1 0 -3.347769 -0.811467 -0.957876 13 1 0 -3.380704 -0.687926 0.803427 14 6 0 0.985635 -1.547990 1.017427 15 1 0 0.985174 -2.511246 0.507073 16 1 0 0.096093 -1.479714 1.643442 17 1 0 1.866789 -1.495060 1.655651 18 8 0 1.104041 0.744293 0.818358 19 8 0 1.056051 1.916464 0.016694 20 1 0 0.106721 2.107355 0.036335 21 8 0 -1.718446 1.292673 0.042837 22 1 0 -2.468041 1.468319 0.612928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088561 0.000000 3 H 1.769982 1.090966 0.000000 4 H 1.768899 1.089595 1.770946 0.000000 5 C 2.157772 1.522431 2.160953 2.155720 0.000000 6 C 2.778872 2.517349 2.737774 3.469147 1.547262 7 H 3.212721 2.788957 2.568658 3.754182 2.142868 8 H 2.446308 2.630779 2.886580 3.666024 2.158245 9 C 4.106040 3.864673 4.181040 4.692976 2.558833 10 C 5.392488 5.048022 5.134474 5.887288 3.779904 11 H 5.512118 4.988419 4.901938 5.773845 3.799079 12 H 5.774030 5.572466 5.560976 6.513716 4.475207 13 H 6.221939 5.860583 6.051750 6.612109 4.470039 14 C 3.458705 2.515801 2.816877 2.714277 1.521721 15 H 3.762214 2.739769 2.599060 3.006614 2.151799 16 H 4.293172 3.463962 3.792403 3.732812 2.160805 17 H 3.739404 2.777554 3.213918 2.528706 2.156390 18 O 2.693453 2.426425 3.370610 2.683053 1.430693 19 O 2.546841 2.863264 3.842522 3.266940 2.338549 20 H 3.225271 3.508635 4.371780 4.064464 2.684787 21 O 4.411812 4.442020 4.983354 5.213579 3.220445 22 H 5.342836 5.318886 5.857671 6.038136 4.004100 6 7 8 9 10 6 C 0.000000 7 H 1.091029 0.000000 8 H 1.095391 1.755110 0.000000 9 C 1.486064 2.116513 2.121062 0.000000 10 C 2.618302 2.680559 3.273238 1.485497 0.000000 11 H 2.809167 2.505854 3.646653 2.126052 1.088973 12 H 3.080488 3.016856 3.440760 2.155579 1.099816 13 H 3.505845 3.702568 4.169930 2.145099 1.093901 14 C 2.526913 2.694298 3.455297 3.114000 3.923485 15 H 2.805543 2.526554 3.733876 3.551902 4.085132 16 H 2.731655 2.971776 3.765868 2.754273 3.347698 17 H 3.475561 3.717802 4.288339 4.068281 4.943597 18 O 2.457205 3.361340 2.827136 2.894710 4.278610 19 O 2.823070 3.850487 2.637032 3.257844 4.741354 20 H 2.694879 3.782043 2.500265 2.722301 4.159553 21 O 2.387086 3.275377 2.512857 1.379659 2.443426 22 H 3.217441 4.008886 3.443007 1.930196 2.498719 11 12 13 14 15 11 H 0.000000 12 H 1.767869 0.000000 13 H 1.760614 1.765938 0.000000 14 C 3.608113 4.818992 4.455382 0.000000 15 H 3.517932 4.879520 4.740592 1.090102 0.000000 16 H 3.060825 4.367333 3.663424 1.089882 1.773656 17 H 4.645187 5.872771 5.377168 1.089295 1.768929 18 O 4.550684 5.039247 4.707910 2.303956 3.272547 19 O 5.244197 5.271150 5.204478 3.606781 4.455347 20 H 4.821880 4.630495 4.534772 3.885432 4.724907 21 O 3.350716 2.843155 2.695250 4.041194 4.689870 22 H 3.491962 2.904957 2.349178 4.603219 5.269994 16 17 18 19 20 16 H 0.000000 17 H 1.770805 0.000000 18 O 2.577388 2.509491 0.000000 19 O 3.886111 3.870655 1.420899 0.000000 20 H 3.930645 4.324051 1.861221 0.968531 0.000000 21 O 3.679758 4.819391 2.978017 2.843876 1.998745 22 H 4.040748 5.353470 3.650505 3.602159 2.714816 21 22 21 O 0.000000 22 H 0.957991 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.288957 0.347957 1.552839 2 6 0 -2.223461 -0.528085 0.910011 3 1 0 -2.155254 -1.416913 1.538931 4 1 0 -3.134292 -0.591834 0.315419 5 6 0 -1.008448 -0.426448 -0.001695 6 6 0 0.289790 -0.402851 0.839757 7 1 0 0.401514 -1.388647 1.293705 8 1 0 0.154683 0.309860 1.660532 9 6 0 1.523033 -0.063145 0.083386 10 6 0 2.738882 -0.916499 0.069292 11 1 0 2.464036 -1.967496 -0.006388 12 1 0 3.342275 -0.792657 0.980431 13 1 0 3.385544 -0.683101 -0.781574 14 6 0 -0.976229 -1.561026 -1.015267 15 1 0 -0.975370 -2.520156 -0.497203 16 1 0 -0.083125 -1.494468 -1.636378 17 1 0 -1.853645 -1.516473 -1.659255 18 8 0 -1.104233 0.732324 -0.835336 19 8 0 -1.065440 1.911045 -0.042831 20 1 0 -0.116712 2.105289 -0.058219 21 8 0 1.711428 1.297351 -0.047056 22 1 0 2.463853 1.471204 -0.613960 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2311126 1.2477271 0.9844237 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.5055121627 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.4912344573 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.03D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001746 0.000707 0.000362 Ang= 0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035969584 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002739 -0.000060864 0.000050082 2 6 0.000053506 0.000035421 0.000061084 3 1 -0.000015134 0.000036969 0.000045785 4 1 0.000002641 -0.000008531 -0.000042886 5 6 0.000111970 -0.000293046 -0.000159197 6 6 -0.000089444 0.000060234 -0.000089042 7 1 0.000011257 0.000043890 -0.000044472 8 1 -0.000016560 -0.000038604 0.000108224 9 6 -0.000108711 -0.000493461 -0.000286461 10 6 0.000132908 0.000186633 0.000131355 11 1 -0.000001200 0.000032827 -0.000028757 12 1 -0.000023581 -0.000015187 0.000049306 13 1 0.000001510 -0.000039200 0.000011277 14 6 0.000036731 -0.000001394 0.000031471 15 1 -0.000001155 0.000025486 0.000032300 16 1 0.000041763 -0.000010372 -0.000007830 17 1 -0.000035219 -0.000022604 -0.000005318 18 8 0.000014970 -0.000294926 0.000379323 19 8 0.000091643 0.000577295 -0.000297623 20 1 0.000029539 -0.000020598 0.000022247 21 8 -0.000221763 0.000281662 0.000065191 22 1 -0.000012931 0.000018368 -0.000026061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577295 RMS 0.000145604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611362 RMS 0.000106928 Search for a local minimum. Step number 9 out of a maximum of 112 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 6 5 7 8 9 DE= -1.31D-05 DEPred=-9.66D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 2.1473D-01 1.4142D-01 Trust test= 1.35D+00 RLast= 4.71D-02 DXMaxT set to 1.41D-01 ITU= 1 1 0 -1 1 0 -1 0 0 Eigenvalues --- 0.00225 0.00334 0.00345 0.00387 0.00829 Eigenvalues --- 0.01264 0.01710 0.01904 0.03402 0.04614 Eigenvalues --- 0.05284 0.05457 0.05609 0.05622 0.05655 Eigenvalues --- 0.05683 0.05965 0.07103 0.07278 0.08211 Eigenvalues --- 0.09755 0.13229 0.15770 0.15822 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16011 0.16133 0.16879 0.17546 0.18076 Eigenvalues --- 0.22543 0.23242 0.25625 0.28778 0.29255 Eigenvalues --- 0.30453 0.31019 0.32838 0.33151 0.33503 Eigenvalues --- 0.33699 0.33984 0.34065 0.34107 0.34199 Eigenvalues --- 0.34221 0.34241 0.34247 0.34357 0.37061 Eigenvalues --- 0.38794 0.46167 0.50985 0.53644 0.59294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.36013164D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49844 -0.44391 -0.05453 Iteration 1 RMS(Cart)= 0.01580196 RMS(Int)= 0.00009577 Iteration 2 RMS(Cart)= 0.00016669 RMS(Int)= 0.00000925 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05708 -0.00008 0.00001 -0.00015 -0.00014 2.05695 R2 2.06163 -0.00006 0.00001 -0.00010 -0.00010 2.06153 R3 2.05904 -0.00002 0.00000 0.00004 0.00004 2.05907 R4 2.87698 -0.00004 -0.00048 0.00004 -0.00045 2.87653 R5 2.92390 0.00034 -0.00058 0.00148 0.00090 2.92480 R6 2.87564 0.00004 -0.00071 0.00010 -0.00060 2.87503 R7 2.70362 0.00028 -0.00015 0.00056 0.00041 2.70403 R8 2.06175 -0.00002 0.00005 0.00005 0.00010 2.06185 R9 2.06999 -0.00011 -0.00022 -0.00038 -0.00059 2.06940 R10 2.80825 0.00014 -0.00077 0.00005 -0.00073 2.80753 R11 2.80718 -0.00018 -0.00072 -0.00078 -0.00150 2.80569 R12 2.60718 0.00033 -0.00054 0.00037 -0.00017 2.60701 R13 2.05786 -0.00003 0.00002 0.00001 0.00003 2.05789 R14 2.07835 -0.00003 0.00005 0.00010 0.00016 2.07851 R15 2.06717 0.00000 0.00003 0.00015 0.00018 2.06735 R16 2.05999 -0.00004 0.00001 -0.00007 -0.00005 2.05994 R17 2.05958 -0.00004 0.00001 -0.00002 -0.00001 2.05957 R18 2.05847 -0.00003 0.00000 0.00001 0.00001 2.05848 R19 2.68511 0.00061 -0.00024 0.00090 0.00065 2.68576 R20 1.83026 -0.00003 0.00004 -0.00004 0.00001 1.83026 R21 1.81034 0.00000 -0.00010 0.00013 0.00003 1.81037 A1 1.89546 0.00002 0.00014 -0.00002 0.00013 1.89559 A2 1.89551 -0.00002 0.00009 -0.00009 0.00000 1.89551 A3 1.92616 0.00000 -0.00013 0.00015 0.00002 1.92618 A4 1.89566 -0.00001 0.00018 -0.00010 0.00008 1.89574 A5 1.92807 -0.00005 -0.00002 -0.00045 -0.00047 1.92760 A6 1.92224 0.00006 -0.00025 0.00050 0.00025 1.92249 A7 1.92301 0.00006 0.00005 0.00071 0.00077 1.92377 A8 1.94550 -0.00001 0.00015 -0.00031 -0.00016 1.94534 A9 1.92792 -0.00008 0.00033 0.00005 0.00038 1.92830 A10 1.93460 -0.00006 -0.00001 0.00052 0.00051 1.93511 A11 1.93982 0.00009 -0.00089 -0.00052 -0.00141 1.93841 A12 1.78973 -0.00001 0.00038 -0.00056 -0.00018 1.78955 A13 1.87383 -0.00010 0.00076 -0.00001 0.00076 1.87459 A14 1.89012 0.00000 -0.00067 -0.00013 -0.00080 1.88932 A15 2.00755 0.00017 -0.00163 -0.00038 -0.00201 2.00553 A16 1.86372 0.00002 0.00045 -0.00010 0.00036 1.86408 A17 1.91064 -0.00007 0.00091 0.00079 0.00170 1.91234 A18 1.91240 -0.00004 0.00031 -0.00016 0.00015 1.91255 A19 2.15645 0.00013 0.00142 0.00266 0.00403 2.16048 A20 1.96802 0.00014 -0.00002 0.00083 0.00075 1.96877 A21 2.04184 -0.00024 0.00137 0.00089 0.00221 2.04405 A22 1.92677 -0.00003 -0.00048 -0.00052 -0.00099 1.92578 A23 1.95681 0.00006 0.00075 0.00118 0.00193 1.95874 A24 1.94836 0.00003 -0.00012 0.00024 0.00012 1.94848 A25 1.88044 -0.00002 -0.00013 -0.00038 -0.00051 1.87993 A26 1.87661 -0.00001 0.00003 -0.00031 -0.00028 1.87633 A27 1.87134 -0.00003 -0.00006 -0.00028 -0.00035 1.87099 A28 1.91716 0.00002 -0.00009 -0.00008 -0.00016 1.91700 A29 1.92987 0.00001 -0.00008 0.00024 0.00017 1.93003 A30 1.92434 0.00003 -0.00016 0.00034 0.00018 1.92453 A31 1.90067 -0.00001 0.00022 -0.00004 0.00018 1.90084 A32 1.89398 -0.00002 0.00015 -0.00011 0.00004 1.89402 A33 1.89721 -0.00003 -0.00004 -0.00037 -0.00041 1.89680 A34 1.92311 0.00027 -0.00035 0.00047 0.00012 1.92324 A35 1.75611 -0.00004 0.00048 -0.00081 -0.00033 1.75578 A36 1.92001 0.00004 -0.00065 0.00032 -0.00034 1.91967 D1 1.09513 0.00004 -0.00057 -0.00111 -0.00168 1.09345 D2 -3.03259 0.00000 -0.00043 -0.00016 -0.00059 -3.03318 D3 -1.05481 -0.00006 0.00031 -0.00098 -0.00067 -1.05549 D4 -1.00125 0.00005 -0.00065 -0.00090 -0.00155 -1.00280 D5 1.15421 0.00001 -0.00052 0.00006 -0.00046 1.15375 D6 3.13199 -0.00005 0.00022 -0.00077 -0.00054 3.13144 D7 -3.09535 0.00006 -0.00069 -0.00081 -0.00151 -3.09686 D8 -0.93989 0.00001 -0.00056 0.00014 -0.00042 -0.94031 D9 1.03789 -0.00005 0.00018 -0.00068 -0.00050 1.03739 D10 1.19270 -0.00004 0.00102 -0.00257 -0.00155 1.19115 D11 -0.81378 -0.00001 0.00043 -0.00238 -0.00195 -0.81573 D12 -2.95946 -0.00008 0.00168 -0.00180 -0.00012 -2.95958 D13 -0.96909 -0.00002 0.00079 -0.00304 -0.00224 -0.97133 D14 -2.97557 0.00001 0.00021 -0.00285 -0.00264 -2.97821 D15 1.16194 -0.00007 0.00146 -0.00227 -0.00082 1.16112 D16 -2.94751 -0.00004 0.00086 -0.00236 -0.00150 -2.94902 D17 1.32919 -0.00001 0.00027 -0.00218 -0.00190 1.32729 D18 -0.81648 -0.00008 0.00152 -0.00160 -0.00008 -0.81656 D19 -1.00812 -0.00004 -0.00034 -0.00212 -0.00246 -1.01057 D20 -3.10632 -0.00004 -0.00051 -0.00217 -0.00268 -3.10900 D21 1.07832 -0.00004 -0.00030 -0.00209 -0.00239 1.07593 D22 1.14074 -0.00002 -0.00017 -0.00104 -0.00122 1.13952 D23 -0.95747 -0.00002 -0.00034 -0.00110 -0.00144 -0.95890 D24 -3.05601 -0.00002 -0.00014 -0.00101 -0.00115 -3.05716 D25 -3.07085 0.00006 -0.00100 -0.00172 -0.00272 -3.07358 D26 1.11413 0.00006 -0.00117 -0.00177 -0.00294 1.11118 D27 -0.98442 0.00006 -0.00097 -0.00169 -0.00266 -0.98707 D28 1.12713 -0.00005 -0.00202 0.00169 -0.00032 1.12681 D29 -1.01301 -0.00013 -0.00169 0.00110 -0.00059 -1.01360 D30 -3.08093 -0.00010 -0.00148 0.00105 -0.00043 -3.08136 D31 -2.19123 0.00012 0.01080 0.02161 0.03241 -2.15882 D32 1.46836 0.00013 0.00487 0.01246 0.01732 1.48568 D33 -0.08018 0.00006 0.01135 0.02194 0.03329 -0.04689 D34 -2.70378 0.00007 0.00542 0.01279 0.01820 -2.68558 D35 1.95823 0.00002 0.01260 0.02218 0.03479 1.99302 D36 -0.66537 0.00003 0.00667 0.01303 0.01970 -0.64566 D37 0.71981 -0.00007 -0.00479 -0.01019 -0.01500 0.70481 D38 -1.37693 -0.00006 -0.00481 -0.01014 -0.01496 -1.39189 D39 2.80614 -0.00009 -0.00516 -0.01077 -0.01594 2.79020 D40 -2.95975 0.00003 0.00098 -0.00067 0.00032 -2.95943 D41 1.22670 0.00003 0.00097 -0.00062 0.00036 1.22706 D42 -0.87341 0.00001 0.00062 -0.00125 -0.00062 -0.87403 D43 -3.04109 0.00002 -0.00003 0.00036 0.00032 -3.04077 D44 0.58194 -0.00007 -0.00560 -0.00871 -0.01430 0.56764 D45 1.61692 0.00002 -0.00170 -0.00028 -0.00198 1.61494 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.045756 0.001800 NO RMS Displacement 0.015836 0.001200 NO Predicted change in Energy=-7.988058D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.283368 0.347577 -1.565714 2 6 0 2.219608 -0.525641 -0.919004 3 1 0 2.152369 -1.417395 -1.543783 4 1 0 3.130844 -0.585266 -0.324570 5 6 0 1.004815 -0.422172 -0.007604 6 6 0 -0.294588 -0.402178 -0.848225 7 1 0 -0.405810 -1.388765 -1.300704 8 1 0 -0.160728 0.309564 -1.669625 9 6 0 -1.525514 -0.061079 -0.089465 10 6 0 -2.728465 -0.929512 -0.033952 11 1 0 -2.436814 -1.974895 0.055526 12 1 0 -3.353650 -0.832356 -0.933663 13 1 0 -3.360099 -0.689295 0.826374 14 6 0 0.974677 -1.552595 1.010187 15 1 0 0.972666 -2.513608 0.495684 16 1 0 0.083063 -1.483600 1.633157 17 1 0 1.853362 -1.505741 1.652283 18 8 0 1.098653 0.740046 0.821823 19 8 0 1.058318 1.916103 0.024827 20 1 0 0.109011 2.107682 0.037893 21 8 0 -1.726573 1.299393 0.019629 22 1 0 -2.476743 1.474951 0.589017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088489 0.000000 3 H 1.769962 1.090915 0.000000 4 H 1.768856 1.089614 1.770969 0.000000 5 C 2.157526 1.522195 2.160369 2.155706 0.000000 6 C 2.778990 2.518221 2.738990 3.470061 1.547738 7 H 3.211977 2.789892 2.569861 3.755844 2.143892 8 H 2.446599 2.631919 2.889401 3.666652 2.157833 9 C 4.105350 3.863922 4.181083 4.691665 2.557275 10 C 5.394045 5.042802 5.132267 5.876603 3.767687 11 H 5.504763 4.973159 4.891748 5.751031 3.776207 12 H 5.793764 5.581710 5.570526 6.517723 4.474601 13 H 6.216583 5.848611 6.044425 6.593014 4.451892 14 C 3.458120 2.515207 2.815671 2.714104 1.521402 15 H 3.762138 2.740113 2.598617 3.008164 2.151380 16 H 4.292706 3.463529 3.792013 3.732113 2.160637 17 H 3.738341 2.776013 3.211238 2.527287 2.156242 18 O 2.694052 2.426722 3.370602 2.683369 1.430911 19 O 2.547713 2.863830 3.843136 3.267153 2.339112 20 H 3.224493 3.507800 4.370718 4.063844 2.684156 21 O 4.415755 4.447935 4.987122 5.221581 3.228778 22 H 5.345325 5.322800 5.860305 6.043523 4.009523 6 7 8 9 10 6 C 0.000000 7 H 1.091082 0.000000 8 H 1.095077 1.755133 0.000000 9 C 1.485680 2.117448 2.120595 0.000000 10 C 2.620091 2.685200 3.286946 1.484705 0.000000 11 H 2.807015 2.511550 3.657248 2.124660 1.088986 12 H 3.090341 3.022263 3.469924 2.156297 1.099898 13 H 3.504864 3.706959 4.178960 2.144555 1.093996 14 C 2.527487 2.696812 3.455166 3.112043 3.897655 15 H 2.805381 2.528334 3.734092 3.549394 4.060572 16 H 2.733011 2.975824 3.766064 2.752910 3.315261 17 H 3.476217 3.719902 4.288002 4.066637 4.916154 18 O 2.456595 3.361602 2.824653 2.891107 4.262230 19 O 2.822588 3.850046 2.634048 3.255534 4.737162 20 H 2.692118 3.779157 2.494314 2.718716 4.157040 21 O 2.387278 3.273208 2.507032 1.379569 2.444315 22 H 3.217309 4.007578 3.438534 1.929913 2.496577 11 12 13 14 15 11 H 0.000000 12 H 1.767620 0.000000 13 H 1.760520 1.765854 0.000000 14 C 3.567630 4.799136 4.423726 0.000000 15 H 3.479727 4.856609 4.712783 1.090074 0.000000 16 H 3.013315 4.338627 3.624525 1.089875 1.773740 17 H 4.601668 5.852652 5.341244 1.089298 1.768938 18 O 4.523012 5.037577 4.682254 2.303705 3.272385 19 O 5.230368 5.285659 5.191626 3.606909 4.455489 20 H 4.811337 4.645187 4.525428 3.884889 4.723536 21 O 3.350625 2.846137 2.697058 4.051147 4.695902 22 H 3.491081 2.900205 2.349599 4.610393 5.274062 16 17 18 19 20 16 H 0.000000 17 H 1.770541 0.000000 18 O 2.575711 2.510540 0.000000 19 O 3.885335 3.871656 1.421245 0.000000 20 H 3.929738 4.325025 1.861280 0.968534 0.000000 21 O 3.690976 4.832212 2.989696 2.852364 2.005750 22 H 4.049180 5.363289 3.657559 3.606880 2.718493 21 22 21 O 0.000000 22 H 0.958007 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.297294 0.360765 1.540909 2 6 0 -2.227775 -0.520460 0.905757 3 1 0 -2.162635 -1.404067 1.542224 4 1 0 -3.135181 -0.589521 0.306505 5 6 0 -1.007555 -0.426050 0.000644 6 6 0 0.286561 -0.392685 0.848963 7 1 0 0.396941 -1.373214 1.314623 8 1 0 0.146180 0.329151 1.660406 9 6 0 1.521490 -0.058692 0.093554 10 6 0 2.726495 -0.925260 0.056523 11 1 0 2.437495 -1.972298 -0.021462 12 1 0 3.345886 -0.815389 0.958776 13 1 0 3.362978 -0.694674 -0.802865 14 6 0 -0.968839 -1.569240 -1.002490 15 1 0 -0.968103 -2.523636 -0.475812 16 1 0 -0.073514 -1.506309 -1.620762 17 1 0 -1.843612 -1.532368 -1.650551 18 8 0 -1.098563 0.725346 -0.844052 19 8 0 -1.065528 1.911509 -0.061835 20 1 0 -0.116543 2.104878 -0.071465 21 8 0 1.720504 1.300699 -0.031578 22 1 0 2.473842 1.470572 -0.598502 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2277858 1.2502621 0.9850495 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.5250363615 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.5107322835 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.02D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002324 0.000816 0.000628 Ang= 0.29 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035979069 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000011082 -0.000030630 0.000005314 2 6 0.000053726 0.000052021 0.000030266 3 1 0.000008523 0.000019256 0.000007116 4 1 -0.000013987 -0.000011537 -0.000044460 5 6 0.000038254 -0.000131189 -0.000162385 6 6 0.000075867 0.000035929 0.000006203 7 1 0.000022329 0.000000630 -0.000008283 8 1 -0.000065638 -0.000043107 0.000045314 9 6 0.000029356 -0.000366168 -0.000248422 10 6 -0.000034416 0.000027322 0.000061147 11 1 -0.000043137 0.000008422 -0.000018608 12 1 0.000020369 0.000032997 0.000037351 13 1 0.000003473 -0.000046303 0.000017586 14 6 0.000000162 -0.000090890 0.000118620 15 1 -0.000002942 -0.000006426 0.000038414 16 1 0.000026193 -0.000022663 -0.000010705 17 1 -0.000029546 -0.000022563 -0.000014673 18 8 0.000067885 -0.000224752 0.000283112 19 8 -0.000066858 0.000370990 -0.000179419 20 1 0.000071869 0.000101853 -0.000030629 21 8 -0.000177702 0.000306613 0.000061647 22 1 0.000005138 0.000040194 0.000005494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370990 RMS 0.000107672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000510598 RMS 0.000090309 Search for a local minimum. Step number 10 out of a maximum of 112 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 6 5 7 8 9 10 DE= -9.48D-06 DEPred=-7.99D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 2.3784D-01 2.2097D-01 Trust test= 1.19D+00 RLast= 7.37D-02 DXMaxT set to 2.21D-01 ITU= 1 1 1 0 -1 1 0 -1 0 0 Eigenvalues --- 0.00200 0.00334 0.00345 0.00382 0.00859 Eigenvalues --- 0.01232 0.01718 0.01979 0.03400 0.04597 Eigenvalues --- 0.05342 0.05465 0.05612 0.05624 0.05662 Eigenvalues --- 0.05683 0.05960 0.07096 0.07284 0.08143 Eigenvalues --- 0.09743 0.13296 0.15773 0.15896 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16012 Eigenvalues --- 0.16054 0.16261 0.16895 0.17577 0.18199 Eigenvalues --- 0.22565 0.23001 0.25798 0.28860 0.29368 Eigenvalues --- 0.30498 0.30894 0.32945 0.33299 0.33528 Eigenvalues --- 0.33746 0.34036 0.34083 0.34145 0.34211 Eigenvalues --- 0.34242 0.34246 0.34336 0.35053 0.36696 Eigenvalues --- 0.38718 0.46196 0.49527 0.52735 0.54841 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.36589050D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33008 -0.39496 -0.04649 0.11137 Iteration 1 RMS(Cart)= 0.00428520 RMS(Int)= 0.00001024 Iteration 2 RMS(Cart)= 0.00001435 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05695 -0.00003 -0.00010 0.00003 -0.00006 2.05688 R2 2.06153 -0.00002 -0.00007 0.00002 -0.00005 2.06148 R3 2.05907 -0.00004 0.00000 -0.00011 -0.00011 2.05897 R4 2.87653 0.00005 0.00001 -0.00005 -0.00004 2.87649 R5 2.92480 0.00016 0.00053 -0.00023 0.00029 2.92509 R6 2.87503 0.00019 0.00009 0.00035 0.00045 2.87548 R7 2.70403 0.00025 0.00035 0.00022 0.00057 2.70460 R8 2.06185 0.00000 0.00001 0.00006 0.00007 2.06192 R9 2.06940 -0.00007 -0.00020 -0.00015 -0.00035 2.06904 R10 2.80753 0.00012 0.00005 -0.00016 -0.00011 2.80742 R11 2.80569 0.00003 -0.00030 0.00002 -0.00028 2.80541 R12 2.60701 0.00037 0.00018 0.00060 0.00078 2.60779 R13 2.05789 -0.00002 -0.00002 0.00000 -0.00002 2.05786 R14 2.07851 -0.00004 0.00001 -0.00009 -0.00008 2.07843 R15 2.06735 0.00000 0.00004 0.00002 0.00006 2.06741 R16 2.05994 -0.00001 -0.00003 0.00000 -0.00003 2.05991 R17 2.05957 -0.00003 -0.00004 -0.00004 -0.00007 2.05949 R18 2.05848 -0.00003 -0.00002 -0.00007 -0.00009 2.05839 R19 2.68576 0.00051 0.00067 0.00078 0.00145 2.68722 R20 1.83026 -0.00005 -0.00005 -0.00003 -0.00009 1.83018 R21 1.81037 0.00001 0.00002 0.00000 0.00002 1.81039 A1 1.89559 -0.00002 -0.00002 -0.00010 -0.00012 1.89547 A2 1.89551 -0.00002 -0.00002 -0.00001 -0.00003 1.89548 A3 1.92618 0.00002 0.00005 0.00010 0.00015 1.92633 A4 1.89574 -0.00002 -0.00005 -0.00008 -0.00013 1.89561 A5 1.92760 0.00000 -0.00018 0.00006 -0.00012 1.92748 A6 1.92249 0.00004 0.00022 0.00002 0.00024 1.92273 A7 1.92377 0.00001 0.00029 -0.00001 0.00028 1.92405 A8 1.94534 0.00003 -0.00024 0.00056 0.00032 1.94567 A9 1.92830 -0.00006 0.00006 -0.00019 -0.00013 1.92816 A10 1.93511 -0.00005 0.00009 0.00020 0.00029 1.93540 A11 1.93841 0.00007 -0.00020 -0.00039 -0.00060 1.93781 A12 1.78955 0.00000 -0.00002 -0.00018 -0.00020 1.78935 A13 1.87459 -0.00007 0.00003 0.00010 0.00013 1.87471 A14 1.88932 0.00002 -0.00006 0.00003 -0.00003 1.88929 A15 2.00553 0.00015 -0.00023 -0.00015 -0.00039 2.00514 A16 1.86408 0.00001 -0.00002 0.00010 0.00008 1.86416 A17 1.91234 -0.00004 0.00040 0.00025 0.00066 1.91300 A18 1.91255 -0.00007 -0.00011 -0.00031 -0.00041 1.91213 A19 2.16048 0.00011 0.00099 0.00109 0.00207 2.16255 A20 1.96877 0.00008 0.00034 0.00012 0.00045 1.96922 A21 2.04405 -0.00018 0.00036 0.00006 0.00040 2.04445 A22 1.92578 0.00006 -0.00019 0.00041 0.00022 1.92600 A23 1.95874 -0.00004 0.00040 -0.00025 0.00015 1.95889 A24 1.94848 0.00003 0.00011 0.00007 0.00018 1.94865 A25 1.87993 -0.00001 -0.00013 -0.00002 -0.00015 1.87978 A26 1.87633 -0.00004 -0.00012 -0.00020 -0.00032 1.87601 A27 1.87099 0.00000 -0.00009 -0.00002 -0.00012 1.87088 A28 1.91700 0.00004 0.00010 0.00003 0.00013 1.91713 A29 1.93003 0.00002 0.00005 0.00014 0.00018 1.93021 A30 1.92453 0.00002 0.00010 0.00001 0.00011 1.92464 A31 1.90084 -0.00003 -0.00004 -0.00010 -0.00014 1.90070 A32 1.89402 -0.00003 -0.00007 -0.00008 -0.00014 1.89388 A33 1.89680 -0.00002 -0.00014 -0.00001 -0.00015 1.89664 A34 1.92324 0.00025 0.00087 -0.00096 -0.00009 1.92314 A35 1.75578 0.00020 0.00067 -0.00016 0.00051 1.75629 A36 1.91967 0.00007 0.00021 -0.00020 0.00001 1.91968 D1 1.09345 0.00003 -0.00041 -0.00005 -0.00046 1.09299 D2 -3.03318 -0.00001 -0.00025 0.00059 0.00034 -3.03284 D3 -1.05549 -0.00003 -0.00039 0.00059 0.00020 -1.05529 D4 -1.00280 0.00003 -0.00030 -0.00003 -0.00033 -1.00313 D5 1.15375 0.00000 -0.00015 0.00062 0.00047 1.15421 D6 3.13144 -0.00002 -0.00028 0.00061 0.00033 3.13177 D7 -3.09686 0.00004 -0.00027 0.00001 -0.00025 -3.09711 D8 -0.94031 0.00000 -0.00011 0.00066 0.00055 -0.93976 D9 1.03739 -0.00002 -0.00024 0.00065 0.00041 1.03779 D10 1.19115 -0.00001 -0.00066 -0.00088 -0.00154 1.18961 D11 -0.81573 0.00001 -0.00062 -0.00106 -0.00168 -0.81741 D12 -2.95958 -0.00002 -0.00028 -0.00058 -0.00085 -2.96044 D13 -0.97133 -0.00002 -0.00063 -0.00173 -0.00235 -0.97369 D14 -2.97821 -0.00001 -0.00059 -0.00191 -0.00250 -2.98071 D15 1.16112 -0.00004 -0.00024 -0.00143 -0.00167 1.15945 D16 -2.94902 -0.00003 -0.00053 -0.00139 -0.00192 -2.95094 D17 1.32729 -0.00002 -0.00049 -0.00158 -0.00207 1.32522 D18 -0.81656 -0.00004 -0.00014 -0.00110 -0.00124 -0.81780 D19 -1.01057 -0.00002 -0.00073 -0.00045 -0.00118 -1.01176 D20 -3.10900 -0.00002 -0.00077 -0.00044 -0.00121 -3.11021 D21 1.07593 -0.00002 -0.00069 -0.00052 -0.00121 1.07472 D22 1.13952 -0.00002 -0.00047 0.00008 -0.00038 1.13914 D23 -0.95890 -0.00002 -0.00051 0.00010 -0.00041 -0.95932 D24 -3.05716 -0.00002 -0.00043 0.00002 -0.00041 -3.05757 D25 -3.07358 0.00004 -0.00068 -0.00039 -0.00106 -3.07464 D26 1.11118 0.00004 -0.00072 -0.00037 -0.00109 1.11009 D27 -0.98707 0.00004 -0.00064 -0.00045 -0.00109 -0.98816 D28 1.12681 -0.00006 0.00006 -0.00137 -0.00131 1.12550 D29 -1.01360 -0.00008 -0.00021 -0.00095 -0.00116 -1.01476 D30 -3.08136 -0.00005 -0.00020 -0.00090 -0.00110 -3.08247 D31 -2.15882 0.00003 0.00751 0.00121 0.00872 -2.15010 D32 1.48568 0.00005 0.00388 -0.00147 0.00241 1.48809 D33 -0.04689 0.00001 0.00769 0.00142 0.00911 -0.03778 D34 -2.68558 0.00002 0.00406 -0.00126 0.00280 -2.68278 D35 1.99302 -0.00004 0.00783 0.00152 0.00935 2.00237 D36 -0.64566 -0.00003 0.00420 -0.00116 0.00304 -0.64263 D37 0.70481 -0.00006 -0.00385 -0.00546 -0.00930 0.69551 D38 -1.39189 -0.00006 -0.00381 -0.00555 -0.00936 -1.40125 D39 2.79020 -0.00005 -0.00405 -0.00539 -0.00944 2.78076 D40 -2.95943 0.00000 -0.00006 -0.00264 -0.00270 -2.96213 D41 1.22706 0.00000 -0.00003 -0.00273 -0.00276 1.22430 D42 -0.87403 0.00000 -0.00026 -0.00257 -0.00284 -0.87687 D43 -3.04077 0.00004 0.00030 0.00135 0.00165 -3.03912 D44 0.56764 -0.00003 -0.00328 -0.00145 -0.00473 0.56291 D45 1.61494 0.00007 -0.00090 0.00400 0.00309 1.61803 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.015492 0.001800 NO RMS Displacement 0.004286 0.001200 NO Predicted change in Energy=-1.861597D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.286042 0.347606 -1.563656 2 6 0 2.220501 -0.525887 -0.917552 3 1 0 2.153849 -1.417170 -1.543020 4 1 0 3.130656 -0.586533 -0.321668 5 6 0 1.004042 -0.422390 -0.008413 6 6 0 -0.294082 -0.400566 -0.851247 7 1 0 -0.404597 -1.386120 -1.306233 8 1 0 -0.158945 0.313050 -1.670562 9 6 0 -1.525809 -0.060347 -0.093506 10 6 0 -2.726458 -0.931207 -0.030583 11 1 0 -2.432295 -1.976161 0.055463 12 1 0 -3.358330 -0.834235 -0.925581 13 1 0 -3.352516 -0.693605 0.834573 14 6 0 0.971255 -1.553141 1.009284 15 1 0 0.968623 -2.514105 0.494731 16 1 0 0.079097 -1.483276 1.631307 17 1 0 1.849175 -1.507646 1.652444 18 8 0 1.096919 0.739714 0.821806 19 8 0 1.060275 1.916618 0.024511 20 1 0 0.111653 2.111370 0.037016 21 8 0 -1.728686 1.300282 0.015479 22 1 0 -2.478596 1.474966 0.585497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088456 0.000000 3 H 1.769841 1.090889 0.000000 4 H 1.768763 1.089558 1.770822 0.000000 5 C 2.157591 1.522175 2.160246 2.155819 0.000000 6 C 2.779267 2.518577 2.739416 3.470428 1.547893 7 H 3.211170 2.789663 2.569568 3.755892 2.144150 8 H 2.447567 2.632984 2.891184 3.667457 2.157812 9 C 4.105846 3.864016 4.181142 4.691652 2.557042 10 C 5.395445 5.042163 5.132350 5.874463 3.765105 11 H 5.503103 4.969765 4.888797 5.746278 3.771829 12 H 5.801966 5.587352 5.577200 6.521733 4.476729 13 H 6.215220 5.844365 6.041238 6.586340 4.445648 14 C 3.458543 2.515663 2.816251 2.714549 1.521637 15 H 3.763236 2.741305 2.600088 3.009390 2.151670 16 H 4.293079 3.463941 3.792798 3.732328 2.160946 17 H 3.738463 2.776078 3.211230 2.527402 2.156496 18 O 2.694103 2.426839 3.370705 2.683756 1.431214 19 O 2.546876 2.863467 3.842812 3.266815 2.339915 20 H 3.225055 3.509069 4.372376 4.064690 2.686700 21 O 4.418065 4.449890 4.988742 5.223691 3.230476 22 H 5.347109 5.323917 5.861279 6.044538 4.010170 6 7 8 9 10 6 C 0.000000 7 H 1.091120 0.000000 8 H 1.094891 1.755067 0.000000 9 C 1.485622 2.117900 2.120106 0.000000 10 C 2.621359 2.687986 3.290871 1.484558 0.000000 11 H 2.806524 2.512752 3.658930 2.124677 1.088974 12 H 3.095675 3.028862 3.479557 2.156243 1.099858 13 H 3.504552 3.708484 4.181860 2.144576 1.094028 14 C 2.528059 2.698608 3.455661 3.111255 3.891170 15 H 2.805910 2.530130 3.735333 3.548118 4.054028 16 H 2.733972 2.978682 3.766403 2.752350 3.307234 17 H 3.476729 3.721294 4.288339 4.066145 4.909305 18 O 2.456467 3.361885 2.823320 2.890778 4.258727 19 O 2.823221 3.850300 2.632718 3.257323 4.738406 20 H 2.695079 3.781966 2.494594 2.722989 4.161336 21 O 2.387925 3.273666 2.506282 1.379981 2.444834 22 H 3.217757 4.008233 3.438115 1.930294 2.496129 11 12 13 14 15 11 H 0.000000 12 H 1.767480 0.000000 13 H 1.760333 1.765772 0.000000 14 C 3.559897 4.796439 4.411839 0.000000 15 H 3.471106 4.854046 4.701272 1.090056 0.000000 16 H 3.005546 4.332994 3.610310 1.089835 1.773604 17 H 4.593565 5.849598 5.328149 1.089251 1.768794 18 O 4.518695 5.037849 4.674617 2.303936 3.272732 19 O 5.229984 5.290930 5.190587 3.607898 4.456548 20 H 4.814553 4.652307 4.528184 3.887526 4.726406 21 O 3.351380 2.845610 2.698763 4.052080 4.696244 22 H 3.491899 2.896498 2.351271 4.609827 5.272973 16 17 18 19 20 16 H 0.000000 17 H 1.770373 0.000000 18 O 2.575449 2.511269 0.000000 19 O 3.886359 3.872740 1.422015 0.000000 20 H 3.932467 4.327339 1.862279 0.968487 0.000000 21 O 3.691501 4.833757 2.991395 2.856266 2.011262 22 H 4.048050 5.363204 3.657971 3.610176 2.723093 21 22 21 O 0.000000 22 H 0.958019 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.300686 0.361880 1.537131 2 6 0 -2.228873 -0.520488 0.903881 3 1 0 -2.164074 -1.402673 1.542308 4 1 0 -3.135029 -0.591843 0.303111 5 6 0 -1.006852 -0.426780 0.001161 6 6 0 0.285773 -0.389776 0.851880 7 1 0 0.395758 -1.368520 1.321459 8 1 0 0.143640 0.335003 1.660137 9 6 0 1.521513 -0.057193 0.097288 10 6 0 2.724654 -0.925825 0.054364 11 1 0 2.433591 -1.972629 -0.018769 12 1 0 3.350525 -0.814623 0.951921 13 1 0 3.355679 -0.698894 -0.810048 14 6 0 -0.964778 -1.571713 -1.000208 15 1 0 -0.963116 -2.525301 -0.472106 16 1 0 -0.068814 -1.508395 -1.617444 17 1 0 -1.838656 -1.537525 -1.649544 18 8 0 -1.097218 0.723237 -0.845992 19 8 0 -1.068558 1.911380 -0.065208 20 1 0 -0.120352 2.108326 -0.074405 21 8 0 1.721777 1.302267 -0.029636 22 1 0 2.474908 1.470770 -0.597264 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2263615 1.2505158 0.9849622 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.4540663472 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.4397575859 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.02D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000588 0.000268 -0.000244 Ang= 0.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035981395 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005529 -0.000012226 0.000004350 2 6 0.000009108 -0.000006619 0.000017497 3 1 0.000007101 -0.000002742 -0.000004063 4 1 0.000004598 -0.000006143 -0.000007619 5 6 -0.000019964 0.000019632 -0.000047831 6 6 0.000021833 0.000014613 0.000088921 7 1 -0.000005109 0.000002265 0.000015929 8 1 -0.000007779 -0.000009399 -0.000026392 9 6 0.000041438 -0.000083912 -0.000084072 10 6 -0.000023974 0.000016888 0.000003266 11 1 -0.000010996 0.000012057 -0.000018211 12 1 -0.000005622 0.000032873 0.000014409 13 1 0.000002773 -0.000017906 0.000022965 14 6 0.000010379 -0.000020068 0.000018695 15 1 -0.000003074 -0.000007498 0.000003676 16 1 0.000000359 -0.000000355 -0.000016178 17 1 0.000001900 -0.000002694 -0.000008529 18 8 0.000033939 0.000057990 -0.000010830 19 8 -0.000012366 0.000038274 0.000047909 20 1 0.000021043 -0.000046042 0.000003940 21 8 -0.000074342 0.000017562 -0.000017137 22 1 0.000014283 0.000003450 -0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088921 RMS 0.000028028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107694 RMS 0.000026487 Search for a local minimum. Step number 11 out of a maximum of 112 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 6 5 7 8 9 10 11 DE= -2.33D-06 DEPred=-1.86D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 3.7163D-01 7.6173D-02 Trust test= 1.25D+00 RLast= 2.54D-02 DXMaxT set to 2.21D-01 ITU= 1 1 1 1 0 -1 1 0 -1 0 0 Eigenvalues --- 0.00166 0.00334 0.00345 0.00398 0.00765 Eigenvalues --- 0.01283 0.01725 0.02265 0.03420 0.04615 Eigenvalues --- 0.05348 0.05468 0.05613 0.05625 0.05659 Eigenvalues --- 0.05682 0.05945 0.07093 0.07282 0.08211 Eigenvalues --- 0.09730 0.13279 0.15720 0.15931 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16027 Eigenvalues --- 0.16056 0.16287 0.17004 0.17583 0.18347 Eigenvalues --- 0.21735 0.22695 0.25850 0.29204 0.29656 Eigenvalues --- 0.30606 0.31401 0.32961 0.33365 0.33566 Eigenvalues --- 0.33756 0.34039 0.34094 0.34143 0.34218 Eigenvalues --- 0.34244 0.34255 0.34348 0.35570 0.37255 Eigenvalues --- 0.39327 0.46486 0.48059 0.52076 0.54570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.91761386D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93373 0.22700 -0.23565 0.03386 0.04105 Iteration 1 RMS(Cart)= 0.00180489 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05688 -0.00001 -0.00004 0.00001 -0.00003 2.05685 R2 2.06148 0.00000 -0.00003 0.00004 0.00002 2.06150 R3 2.05897 0.00000 0.00001 -0.00003 -0.00002 2.05895 R4 2.87649 0.00001 0.00003 -0.00007 -0.00003 2.87646 R5 2.92509 0.00004 0.00026 -0.00010 0.00016 2.92525 R6 2.87548 0.00002 0.00004 0.00005 0.00009 2.87557 R7 2.70460 0.00007 0.00011 0.00019 0.00031 2.70491 R8 2.06192 -0.00001 0.00000 0.00001 0.00001 2.06193 R9 2.06904 0.00001 -0.00005 -0.00001 -0.00005 2.06899 R10 2.80742 0.00000 0.00007 -0.00015 -0.00009 2.80733 R11 2.80541 0.00001 -0.00008 -0.00003 -0.00011 2.80530 R12 2.60779 0.00003 0.00005 0.00014 0.00020 2.60798 R13 2.05786 -0.00002 -0.00001 -0.00003 -0.00003 2.05783 R14 2.07843 -0.00001 0.00001 -0.00003 -0.00002 2.07841 R15 2.06741 0.00001 0.00002 0.00005 0.00006 2.06748 R16 2.05991 0.00000 -0.00001 0.00003 0.00002 2.05993 R17 2.05949 -0.00001 -0.00001 -0.00002 -0.00003 2.05946 R18 2.05839 0.00000 0.00000 -0.00002 -0.00002 2.05837 R19 2.68722 -0.00003 0.00018 0.00010 0.00028 2.68750 R20 1.83018 -0.00003 -0.00002 -0.00001 -0.00003 1.83015 R21 1.81039 -0.00001 0.00002 -0.00002 0.00000 1.81039 A1 1.89547 0.00000 -0.00001 -0.00005 -0.00005 1.89542 A2 1.89548 0.00000 -0.00001 0.00004 0.00002 1.89550 A3 1.92633 -0.00001 0.00002 -0.00004 -0.00002 1.92631 A4 1.89561 -0.00001 -0.00002 -0.00005 -0.00007 1.89554 A5 1.92748 0.00001 -0.00007 0.00009 0.00001 1.92749 A6 1.92273 0.00001 0.00010 0.00000 0.00010 1.92282 A7 1.92405 0.00000 0.00011 -0.00008 0.00003 1.92408 A8 1.94567 -0.00001 -0.00012 -0.00002 -0.00014 1.94553 A9 1.92816 0.00000 0.00001 0.00005 0.00006 1.92822 A10 1.93540 0.00000 0.00004 -0.00014 -0.00010 1.93530 A11 1.93781 0.00002 -0.00001 0.00027 0.00026 1.93807 A12 1.78935 -0.00001 -0.00005 -0.00007 -0.00011 1.78924 A13 1.87471 -0.00003 -0.00004 -0.00008 -0.00012 1.87459 A14 1.88929 -0.00001 0.00001 0.00003 0.00004 1.88933 A15 2.00514 0.00010 0.00002 0.00022 0.00023 2.00538 A16 1.86416 0.00001 -0.00004 -0.00003 -0.00008 1.86409 A17 1.91300 -0.00003 0.00008 -0.00014 -0.00006 1.91293 A18 1.91213 -0.00003 -0.00003 0.00000 -0.00003 1.91210 A19 2.16255 0.00009 0.00025 0.00069 0.00093 2.16349 A20 1.96922 0.00002 0.00012 0.00001 0.00013 1.96936 A21 2.04445 -0.00011 0.00006 -0.00029 -0.00024 2.04421 A22 1.92600 0.00001 -0.00008 0.00018 0.00010 1.92610 A23 1.95889 -0.00002 0.00014 -0.00015 0.00000 1.95888 A24 1.94865 0.00001 0.00004 0.00000 0.00004 1.94869 A25 1.87978 0.00001 -0.00005 0.00007 0.00003 1.87981 A26 1.87601 -0.00001 -0.00003 -0.00008 -0.00011 1.87590 A27 1.87088 0.00000 -0.00003 -0.00003 -0.00006 1.87082 A28 1.91713 0.00001 0.00002 0.00005 0.00008 1.91721 A29 1.93021 -0.00001 0.00002 -0.00006 -0.00004 1.93018 A30 1.92464 0.00000 0.00005 -0.00006 0.00000 1.92463 A31 1.90070 0.00000 -0.00002 -0.00003 -0.00005 1.90065 A32 1.89388 0.00000 -0.00003 0.00000 -0.00003 1.89385 A33 1.89664 0.00001 -0.00005 0.00010 0.00004 1.89668 A34 1.92314 0.00010 0.00032 0.00001 0.00034 1.92348 A35 1.75629 -0.00006 0.00011 -0.00029 -0.00019 1.75610 A36 1.91968 0.00001 0.00012 -0.00013 -0.00001 1.91967 D1 1.09299 0.00001 -0.00013 0.00017 0.00003 1.09303 D2 -3.03284 0.00000 -0.00009 -0.00008 -0.00017 -3.03302 D3 -1.05529 -0.00002 -0.00021 -0.00015 -0.00036 -1.05564 D4 -1.00313 0.00001 -0.00009 0.00019 0.00010 -1.00303 D5 1.15421 0.00000 -0.00005 -0.00006 -0.00011 1.15411 D6 3.13177 -0.00001 -0.00017 -0.00012 -0.00029 3.13148 D7 -3.09711 0.00002 -0.00008 0.00019 0.00012 -3.09700 D8 -0.93976 0.00000 -0.00003 -0.00006 -0.00009 -0.93985 D9 1.03779 -0.00001 -0.00015 -0.00012 -0.00027 1.03752 D10 1.18961 -0.00001 -0.00031 0.00093 0.00062 1.19023 D11 -0.81741 0.00000 -0.00024 0.00100 0.00075 -0.81666 D12 -2.96044 -0.00001 -0.00022 0.00083 0.00061 -2.95983 D13 -0.97369 0.00001 -0.00026 0.00111 0.00085 -0.97283 D14 -2.98071 0.00002 -0.00019 0.00118 0.00098 -2.97973 D15 1.15945 0.00000 -0.00017 0.00101 0.00084 1.16029 D16 -2.95094 0.00001 -0.00022 0.00112 0.00090 -2.95004 D17 1.32522 0.00002 -0.00015 0.00118 0.00103 1.32625 D18 -0.81780 0.00001 -0.00013 0.00101 0.00088 -0.81692 D19 -1.01176 0.00000 -0.00025 0.00002 -0.00024 -1.01199 D20 -3.11021 0.00000 -0.00026 0.00006 -0.00020 -3.11041 D21 1.07472 0.00000 -0.00024 0.00001 -0.00023 1.07449 D22 1.13914 -0.00001 -0.00017 -0.00020 -0.00037 1.13877 D23 -0.95932 -0.00001 -0.00018 -0.00016 -0.00034 -0.95965 D24 -3.05757 -0.00001 -0.00016 -0.00021 -0.00036 -3.05793 D25 -3.07464 0.00001 -0.00019 0.00001 -0.00018 -3.07482 D26 1.11009 0.00001 -0.00019 0.00005 -0.00014 1.10995 D27 -0.98816 0.00001 -0.00017 0.00001 -0.00017 -0.98833 D28 1.12550 0.00002 0.00031 -0.00024 0.00006 1.12556 D29 -1.01476 0.00001 0.00016 -0.00036 -0.00020 -1.01495 D30 -3.08247 0.00001 0.00015 -0.00028 -0.00013 -3.08260 D31 -2.15010 -0.00001 0.00245 0.00035 0.00280 -2.14730 D32 1.48809 0.00002 0.00151 -0.00041 0.00110 1.48919 D33 -0.03778 -0.00001 0.00247 0.00029 0.00276 -0.03502 D34 -2.68278 0.00002 0.00153 -0.00048 0.00106 -2.68172 D35 2.00237 -0.00003 0.00244 0.00017 0.00261 2.00498 D36 -0.64263 -0.00001 0.00151 -0.00060 0.00091 -0.64172 D37 0.69551 -0.00003 -0.00092 -0.00413 -0.00505 0.69046 D38 -1.40125 -0.00003 -0.00090 -0.00424 -0.00515 -1.40640 D39 2.78076 -0.00003 -0.00099 -0.00411 -0.00510 2.77567 D40 -2.96213 -0.00002 0.00007 -0.00323 -0.00316 -2.96529 D41 1.22430 -0.00002 0.00009 -0.00335 -0.00327 1.22104 D42 -0.87687 -0.00002 0.00000 -0.00321 -0.00321 -0.88008 D43 -3.03912 0.00002 0.00001 0.00074 0.00074 -3.03838 D44 0.56291 -0.00001 -0.00092 -0.00027 -0.00118 0.56172 D45 1.61803 -0.00004 -0.00042 -0.00123 -0.00165 1.61638 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.007096 0.001800 NO RMS Displacement 0.001805 0.001200 NO Predicted change in Energy=-5.414262D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.286634 0.348079 -1.562856 2 6 0 2.220867 -0.525571 -0.917013 3 1 0 2.154592 -1.416677 -1.542789 4 1 0 3.130773 -0.586364 -0.320780 5 6 0 1.003956 -0.422411 -0.008469 6 6 0 -0.293844 -0.400552 -0.851955 7 1 0 -0.404261 -1.386266 -1.306634 8 1 0 -0.158160 0.312655 -1.671496 9 6 0 -1.525995 -0.059887 -0.095195 10 6 0 -2.726135 -0.931124 -0.029211 11 1 0 -2.431501 -1.976100 0.054720 12 1 0 -3.361063 -0.833286 -0.921939 13 1 0 -3.349390 -0.694695 0.838328 14 6 0 0.970817 -1.553663 1.008732 15 1 0 0.968243 -2.514438 0.493804 16 1 0 0.078487 -1.484005 1.630504 17 1 0 1.848564 -1.508522 1.652137 18 8 0 1.096470 0.739357 0.822540 19 8 0 1.060310 1.917098 0.026196 20 1 0 0.111486 2.110874 0.037203 21 8 0 -1.729620 1.300868 0.012120 22 1 0 -2.479458 1.475848 0.582140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088441 0.000000 3 H 1.769803 1.090898 0.000000 4 H 1.768759 1.089549 1.770778 0.000000 5 C 2.157553 1.522158 2.160247 2.155868 0.000000 6 C 2.779334 2.518658 2.739453 3.470544 1.547977 7 H 3.211622 2.789964 2.569907 3.756091 2.144137 8 H 2.447463 2.632801 2.890671 3.667390 2.157891 9 C 4.105679 3.864094 4.181283 4.691861 2.557264 10 C 5.395950 5.042370 5.133047 5.874286 3.764678 11 H 5.502650 4.969188 4.888480 5.745543 3.770983 12 H 5.805417 5.590408 5.581062 6.524285 4.478464 13 H 6.214324 5.842738 6.040265 6.583903 4.443290 14 C 3.458476 2.515569 2.816087 2.714531 1.521686 15 H 3.763244 2.741362 2.600041 3.009577 2.151774 16 H 4.293017 3.463847 3.792695 3.732254 2.160951 17 H 3.738322 2.775848 3.210863 2.527219 2.156528 18 O 2.694384 2.427005 3.370888 2.683860 1.431377 19 O 2.547700 2.864117 3.843595 3.267190 2.340444 20 H 3.224733 3.508684 4.371988 4.064399 2.686284 21 O 4.417992 4.450339 4.988978 5.224547 3.231494 22 H 5.346821 5.324114 5.861437 6.045053 4.010783 6 7 8 9 10 6 C 0.000000 7 H 1.091126 0.000000 8 H 1.094862 1.755000 0.000000 9 C 1.485575 2.117818 2.120020 0.000000 10 C 2.621917 2.688877 3.292200 1.484501 0.000000 11 H 2.806062 2.512149 3.658729 2.124685 1.088958 12 H 3.098384 3.032565 3.483332 2.156183 1.099850 13 H 3.504274 3.708492 4.183051 2.144578 1.094061 14 C 2.528080 2.698106 3.455626 3.111927 3.890030 15 H 2.805788 2.529450 3.734938 3.548657 4.053252 16 H 2.734063 2.978150 3.766589 2.753273 3.305485 17 H 3.476778 3.720819 4.288375 4.066861 4.907972 18 O 2.456889 3.362120 2.824250 2.891082 4.257734 19 O 2.824250 3.851444 2.634590 3.257634 4.738418 20 H 2.694839 3.781783 2.495186 2.722329 4.160559 21 O 2.388076 3.273588 2.506115 1.380085 2.444696 22 H 3.217827 4.008192 3.438068 1.930377 2.495619 11 12 13 14 15 11 H 0.000000 12 H 1.767477 0.000000 13 H 1.760273 1.765753 0.000000 14 C 3.558702 4.797043 4.408067 0.000000 15 H 3.469995 4.855254 4.698097 1.090067 0.000000 16 H 3.004212 4.332309 3.605675 1.089820 1.773568 17 H 4.592312 5.849959 5.323845 1.089242 1.768776 18 O 4.517725 5.038454 4.671448 2.303995 3.272872 19 O 5.229775 5.292647 5.189073 3.608264 4.457089 20 H 4.813569 4.652593 4.526663 3.887306 4.726101 21 O 3.351562 2.844061 2.699730 4.053880 4.697557 22 H 3.492337 2.893368 2.352375 4.611324 5.274166 16 17 18 19 20 16 H 0.000000 17 H 1.770379 0.000000 18 O 2.575351 2.511341 0.000000 19 O 3.886552 3.872970 1.422163 0.000000 20 H 3.932283 4.327294 1.862259 0.968472 0.000000 21 O 3.693770 4.835879 2.993136 2.857210 2.011569 22 H 4.050046 5.364991 3.658890 3.610226 2.722720 21 22 21 O 0.000000 22 H 0.958017 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.300888 0.363417 1.536627 2 6 0 -2.229236 -0.519369 0.903968 3 1 0 -2.164865 -1.401139 1.543028 4 1 0 -3.135320 -0.590887 0.303122 5 6 0 -1.006985 -0.426645 0.001489 6 6 0 0.285549 -0.389582 0.852498 7 1 0 0.395321 -1.368334 1.322127 8 1 0 0.143262 0.335143 1.660737 9 6 0 1.521586 -0.057139 0.098424 10 6 0 2.724012 -0.926507 0.052462 11 1 0 2.432188 -1.973260 -0.018070 12 1 0 3.353218 -0.814267 0.947545 13 1 0 3.352077 -0.701284 -0.814590 14 6 0 -0.965110 -1.572473 -0.998936 15 1 0 -0.963603 -2.525660 -0.470089 16 1 0 -0.069124 -1.509822 -1.616180 17 1 0 -1.838976 -1.538681 -1.648292 18 8 0 -1.096924 0.722717 -0.846874 19 8 0 -1.068243 1.911979 -0.067529 20 1 0 -0.119795 2.107735 -0.075543 21 8 0 1.722889 1.302374 -0.027414 22 1 0 2.475837 1.470763 -0.595316 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2257258 1.2504197 0.9847831 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.4149738475 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.4006637467 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.02D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000198 0.000002 0.000121 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035982027 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000627 0.000001660 -0.000001932 2 6 -0.000001622 0.000000801 -0.000000570 3 1 0.000000021 0.000001013 -0.000001018 4 1 0.000002084 -0.000000975 0.000001652 5 6 -0.000004945 0.000043476 0.000013115 6 6 0.000013061 0.000018610 0.000077779 7 1 0.000004462 0.000001851 0.000011958 8 1 -0.000003408 0.000012076 -0.000029867 9 6 0.000029656 0.000005912 -0.000031026 10 6 -0.000015856 -0.000013137 -0.000012949 11 1 -0.000004160 0.000009910 -0.000014485 12 1 -0.000004913 0.000029884 0.000009754 13 1 0.000005270 -0.000007850 0.000018085 14 6 0.000002019 -0.000001970 0.000010419 15 1 -0.000001552 0.000004419 -0.000002734 16 1 -0.000006390 0.000000109 -0.000003913 17 1 0.000001335 0.000000017 -0.000000705 18 8 0.000012984 0.000039633 -0.000076365 19 8 -0.000026479 -0.000103461 0.000053841 20 1 -0.000000193 -0.000004924 -0.000004996 21 8 -0.000012001 -0.000036739 -0.000018720 22 1 0.000009999 -0.000000314 0.000002679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103461 RMS 0.000024056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115101 RMS 0.000019855 Search for a local minimum. Step number 12 out of a maximum of 112 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 6 5 7 8 9 10 11 12 DE= -6.31D-07 DEPred=-5.41D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.22D-02 DXMaxT set to 2.21D-01 ITU= 0 1 1 1 1 0 -1 1 0 -1 0 0 Eigenvalues --- 0.00143 0.00333 0.00344 0.00429 0.00477 Eigenvalues --- 0.01287 0.01707 0.02169 0.03520 0.04633 Eigenvalues --- 0.05368 0.05464 0.05610 0.05626 0.05656 Eigenvalues --- 0.05681 0.06019 0.07078 0.07281 0.08318 Eigenvalues --- 0.09736 0.13280 0.15791 0.15964 0.15991 Eigenvalues --- 0.16000 0.16000 0.16001 0.16011 0.16061 Eigenvalues --- 0.16074 0.16329 0.17153 0.17793 0.19179 Eigenvalues --- 0.21013 0.22934 0.25735 0.29238 0.29491 Eigenvalues --- 0.30698 0.31736 0.32964 0.33508 0.33615 Eigenvalues --- 0.33747 0.34043 0.34112 0.34161 0.34221 Eigenvalues --- 0.34250 0.34258 0.34357 0.35262 0.37446 Eigenvalues --- 0.40091 0.46603 0.51711 0.53925 0.61292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.55071016D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.57667 -0.44841 -0.20747 0.09738 -0.01818 Iteration 1 RMS(Cart)= 0.00239011 RMS(Int)= 0.00000752 Iteration 2 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05685 0.00000 -0.00001 -0.00002 -0.00003 2.05682 R2 2.06150 0.00000 0.00001 -0.00002 0.00000 2.06149 R3 2.05895 0.00000 -0.00003 0.00001 -0.00002 2.05893 R4 2.87646 0.00000 0.00000 -0.00003 -0.00004 2.87642 R5 2.92525 -0.00003 0.00004 0.00002 0.00006 2.92531 R6 2.87557 0.00000 0.00014 -0.00003 0.00011 2.87568 R7 2.70491 -0.00007 0.00022 -0.00015 0.00007 2.70498 R8 2.06193 -0.00001 0.00001 -0.00003 -0.00002 2.06191 R9 2.06899 0.00003 -0.00004 0.00007 0.00003 2.06902 R10 2.80733 -0.00003 -0.00003 -0.00013 -0.00017 2.80716 R11 2.80530 0.00001 0.00000 -0.00010 -0.00011 2.80519 R12 2.60798 -0.00004 0.00021 -0.00006 0.00015 2.60813 R13 2.05783 -0.00001 -0.00002 -0.00006 -0.00008 2.05775 R14 2.07841 0.00000 -0.00003 -0.00001 -0.00004 2.07837 R15 2.06748 0.00001 0.00003 0.00005 0.00008 2.06756 R16 2.05993 0.00000 0.00001 -0.00002 -0.00001 2.05992 R17 2.05946 0.00000 -0.00003 0.00000 -0.00002 2.05944 R18 2.05837 0.00000 -0.00002 0.00000 -0.00003 2.05834 R19 2.68750 -0.00012 0.00029 -0.00021 0.00008 2.68758 R20 1.83015 0.00000 -0.00003 0.00001 -0.00002 1.83013 R21 1.81039 -0.00001 0.00000 -0.00002 -0.00002 1.81037 A1 1.89542 0.00000 -0.00005 0.00000 -0.00006 1.89537 A2 1.89550 0.00000 0.00001 0.00001 0.00002 1.89553 A3 1.92631 0.00000 0.00000 0.00000 0.00001 1.92632 A4 1.89554 0.00000 -0.00006 0.00000 -0.00006 1.89548 A5 1.92749 0.00000 0.00003 -0.00005 -0.00002 1.92747 A6 1.92282 0.00000 0.00006 0.00004 0.00010 1.92293 A7 1.92408 0.00000 -0.00001 0.00004 0.00004 1.92412 A8 1.94553 0.00000 -0.00002 0.00004 0.00002 1.94554 A9 1.92822 0.00001 0.00000 -0.00001 -0.00001 1.92821 A10 1.93530 0.00001 -0.00006 0.00005 -0.00001 1.93529 A11 1.93807 -0.00002 0.00016 -0.00015 0.00001 1.93808 A12 1.78924 0.00000 -0.00006 0.00001 -0.00005 1.78919 A13 1.87459 0.00000 -0.00009 -0.00006 -0.00015 1.87444 A14 1.88933 0.00000 0.00006 0.00003 0.00009 1.88942 A15 2.00538 0.00000 0.00019 0.00004 0.00023 2.00561 A16 1.86409 0.00000 -0.00005 -0.00003 -0.00008 1.86401 A17 1.91293 0.00000 -0.00005 -0.00003 -0.00008 1.91285 A18 1.91210 0.00000 -0.00007 0.00004 -0.00003 1.91207 A19 2.16349 0.00006 0.00053 0.00060 0.00114 2.16462 A20 1.96936 -0.00001 0.00008 0.00008 0.00016 1.96951 A21 2.04421 -0.00004 -0.00021 -0.00022 -0.00043 2.04378 A22 1.92610 0.00001 0.00015 0.00003 0.00018 1.92628 A23 1.95888 -0.00002 -0.00011 -0.00004 -0.00015 1.95873 A24 1.94869 0.00000 0.00003 -0.00005 -0.00001 1.94868 A25 1.87981 0.00001 0.00003 0.00012 0.00016 1.87996 A26 1.87590 0.00000 -0.00008 -0.00002 -0.00010 1.87580 A27 1.87082 0.00000 -0.00002 -0.00004 -0.00007 1.87075 A28 1.91721 -0.00001 0.00007 -0.00004 0.00003 1.91724 A29 1.93018 0.00000 -0.00001 -0.00004 -0.00006 1.93012 A30 1.92463 0.00000 -0.00001 0.00003 0.00003 1.92466 A31 1.90065 0.00000 -0.00005 -0.00001 -0.00006 1.90059 A32 1.89385 0.00000 -0.00003 0.00003 -0.00001 1.89384 A33 1.89668 0.00000 0.00004 0.00003 0.00007 1.89675 A34 1.92348 -0.00007 0.00017 -0.00012 0.00005 1.92353 A35 1.75610 0.00000 0.00002 0.00013 0.00014 1.75624 A36 1.91967 0.00000 0.00000 0.00003 0.00003 1.91970 D1 1.09303 -0.00001 0.00007 -0.00001 0.00006 1.09309 D2 -3.03302 0.00000 -0.00003 0.00011 0.00008 -3.03293 D3 -1.05564 0.00001 -0.00012 0.00015 0.00003 -1.05562 D4 -1.00303 -0.00001 0.00012 0.00002 0.00014 -1.00290 D5 1.15411 0.00000 0.00001 0.00015 0.00016 1.15427 D6 3.13148 0.00001 -0.00008 0.00018 0.00010 3.13159 D7 -3.09700 -0.00001 0.00013 0.00003 0.00016 -3.09684 D8 -0.93985 0.00000 0.00003 0.00015 0.00018 -0.93967 D9 1.03752 0.00001 -0.00006 0.00019 0.00013 1.03765 D10 1.19023 0.00000 0.00032 -0.00094 -0.00062 1.18962 D11 -0.81666 0.00000 0.00039 -0.00089 -0.00050 -0.81716 D12 -2.95983 0.00001 0.00031 -0.00100 -0.00068 -2.96051 D13 -0.97283 0.00000 0.00040 -0.00106 -0.00066 -0.97349 D14 -2.97973 0.00000 0.00047 -0.00101 -0.00054 -2.98026 D15 1.16029 0.00000 0.00039 -0.00111 -0.00072 1.15956 D16 -2.95004 0.00000 0.00042 -0.00102 -0.00059 -2.95064 D17 1.32625 0.00000 0.00049 -0.00096 -0.00047 1.32578 D18 -0.81692 0.00001 0.00041 -0.00107 -0.00066 -0.81758 D19 -1.01199 0.00000 -0.00011 0.00007 -0.00004 -1.01203 D20 -3.11041 0.00001 -0.00008 0.00013 0.00006 -3.11035 D21 1.07449 0.00000 -0.00011 0.00010 -0.00001 1.07448 D22 1.13877 0.00001 -0.00017 0.00019 0.00002 1.13878 D23 -0.95965 0.00001 -0.00015 0.00025 0.00011 -0.95954 D24 -3.05793 0.00001 -0.00018 0.00022 0.00004 -3.05789 D25 -3.07482 -0.00001 -0.00006 0.00005 -0.00001 -3.07482 D26 1.10995 -0.00001 -0.00003 0.00011 0.00009 1.11004 D27 -0.98833 -0.00001 -0.00006 0.00008 0.00002 -0.98831 D28 1.12556 0.00002 -0.00018 0.00117 0.00098 1.12654 D29 -1.01495 0.00003 -0.00028 0.00121 0.00093 -1.01402 D30 -3.08260 0.00002 -0.00024 0.00121 0.00097 -3.08163 D31 -2.14730 -0.00002 0.00053 0.00041 0.00094 -2.14636 D32 1.48919 -0.00001 -0.00028 -0.00050 -0.00078 1.48841 D33 -0.03502 -0.00001 0.00050 0.00033 0.00083 -0.03419 D34 -2.68172 -0.00001 -0.00030 -0.00058 -0.00088 -2.68260 D35 2.00498 -0.00002 0.00037 0.00030 0.00068 2.00566 D36 -0.64172 -0.00001 -0.00043 -0.00061 -0.00104 -0.64275 D37 0.69046 -0.00002 -0.00308 -0.00442 -0.00750 0.68296 D38 -1.40640 -0.00003 -0.00315 -0.00457 -0.00772 -1.41412 D39 2.77567 -0.00002 -0.00306 -0.00445 -0.00752 2.76815 D40 -2.96529 -0.00002 -0.00216 -0.00339 -0.00555 -2.97084 D41 1.22104 -0.00002 -0.00223 -0.00354 -0.00577 1.21527 D42 -0.88008 -0.00001 -0.00214 -0.00342 -0.00556 -0.88565 D43 -3.03838 0.00002 0.00062 0.00071 0.00132 -3.03706 D44 0.56172 0.00000 -0.00035 -0.00038 -0.00073 0.56100 D45 1.61638 -0.00001 -0.00047 -0.00009 -0.00056 1.61582 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.012458 0.001800 NO RMS Displacement 0.002390 0.001200 NO Predicted change in Energy=-4.395095D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.287519 0.347389 -1.562720 2 6 0 2.221340 -0.525982 -0.916568 3 1 0 2.155068 -1.417280 -1.542067 4 1 0 3.131057 -0.586824 -0.320072 5 6 0 1.004129 -0.422233 -0.008527 6 6 0 -0.293420 -0.400534 -0.852464 7 1 0 -0.403368 -1.386270 -1.307182 8 1 0 -0.157633 0.312663 -1.672019 9 6 0 -1.526007 -0.060287 -0.096401 10 6 0 -2.726252 -0.931194 -0.029262 11 1 0 -2.431995 -1.976738 0.048128 12 1 0 -3.365196 -0.828320 -0.918523 13 1 0 -3.345415 -0.698755 0.842329 14 6 0 0.970436 -1.553049 1.009226 15 1 0 0.967869 -2.514075 0.494779 16 1 0 0.077848 -1.482948 1.630558 17 1 0 1.847933 -1.507772 1.652938 18 8 0 1.096554 0.739892 0.822054 19 8 0 1.059594 1.917415 0.025345 20 1 0 0.110667 2.110638 0.036186 21 8 0 -1.729719 1.300457 0.011902 22 1 0 -2.479236 1.475025 0.582451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088425 0.000000 3 H 1.769753 1.090896 0.000000 4 H 1.768752 1.089539 1.770730 0.000000 5 C 2.157528 1.522138 2.160214 2.155916 0.000000 6 C 2.779406 2.518702 2.739419 3.470618 1.548010 7 H 3.211191 2.789582 2.569383 3.755751 2.144044 8 H 2.447841 2.633162 2.891051 3.667741 2.158001 9 C 4.106005 3.864214 4.181112 4.692069 2.557404 10 C 5.396681 5.042833 5.133433 5.874625 3.764998 11 H 5.501837 4.968788 4.887009 5.745866 3.771822 12 H 5.809515 5.594711 5.586501 6.528228 4.481517 13 H 6.213584 5.840576 6.037958 6.580911 4.440603 14 C 3.458509 2.515614 2.816182 2.714574 1.521743 15 H 3.763344 2.741460 2.600219 3.009595 2.151845 16 H 4.292995 3.463840 3.792717 3.732302 2.160951 17 H 3.738357 2.775915 3.211008 2.527314 2.156586 18 O 2.694366 2.427011 3.370892 2.683995 1.431412 19 O 2.548477 2.864793 3.844091 3.268254 2.340550 20 H 3.225560 3.509194 4.372261 4.065216 2.686207 21 O 4.418821 4.450708 4.989237 5.224862 3.231408 22 H 5.347455 5.324142 5.861380 6.044928 4.010320 6 7 8 9 10 6 C 0.000000 7 H 1.091116 0.000000 8 H 1.094878 1.754954 0.000000 9 C 1.485487 2.117674 2.119932 0.000000 10 C 2.622581 2.689974 3.292967 1.484444 0.000000 11 H 2.805172 2.510148 3.656909 2.124732 1.088915 12 H 3.102124 3.038879 3.486840 2.156009 1.099826 13 H 3.503703 3.707927 4.184121 2.144552 1.094104 14 C 2.528145 2.698315 3.455792 3.111749 3.889815 15 H 2.805881 2.529684 3.735267 3.548237 4.052981 16 H 2.734019 2.978462 3.766522 2.752945 3.304907 17 H 3.476839 3.720945 4.288545 4.066801 4.907688 18 O 2.456952 3.362140 2.824166 2.891656 4.258065 19 O 2.823842 3.851003 2.633993 3.257524 4.738163 20 H 2.694248 3.781169 2.494527 2.721984 4.159944 21 O 2.388191 3.273789 2.506548 1.380163 2.444389 22 H 3.217840 4.008360 3.438540 1.930458 2.495015 11 12 13 14 15 11 H 0.000000 12 H 1.767524 0.000000 13 H 1.760208 1.765724 0.000000 14 C 3.560865 4.799912 4.402754 0.000000 15 H 3.470923 4.859490 4.692611 1.090061 0.000000 16 H 3.007861 4.333694 3.599305 1.089807 1.773515 17 H 4.594903 5.852416 5.318126 1.089227 1.768754 18 O 4.519922 5.039456 4.669176 2.304022 3.272915 19 O 5.230310 5.292326 5.188055 3.608337 4.457229 20 H 4.813721 4.650867 4.526263 3.886981 4.725789 21 O 3.351791 2.841155 2.701283 4.053146 4.696893 22 H 3.493193 2.888467 2.354383 4.609946 5.272868 16 17 18 19 20 16 H 0.000000 17 H 1.770400 0.000000 18 O 2.575355 2.511360 0.000000 19 O 3.886258 3.873298 1.422207 0.000000 20 H 3.931534 4.327225 1.862394 0.968461 0.000000 21 O 3.692518 4.835157 2.993059 2.856762 2.010971 22 H 4.048062 5.363526 3.658429 3.609625 2.722132 21 22 21 O 0.000000 22 H 0.958005 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.301787 0.362921 1.536253 2 6 0 -2.229683 -0.519740 0.903497 3 1 0 -2.165245 -1.401546 1.542496 4 1 0 -3.135586 -0.591512 0.302429 5 6 0 -1.007163 -0.426566 0.001462 6 6 0 0.285134 -0.389372 0.852884 7 1 0 0.394508 -1.368026 1.322786 8 1 0 0.142721 0.335531 1.660963 9 6 0 1.521566 -0.057446 0.099404 10 6 0 2.724155 -0.926441 0.052468 11 1 0 2.432730 -1.973699 -0.011251 12 1 0 3.357401 -0.808951 0.943990 13 1 0 3.348128 -0.705452 -0.818673 14 6 0 -0.964687 -1.572209 -0.999239 15 1 0 -0.963115 -2.525523 -0.470635 16 1 0 -0.068466 -1.509203 -1.616085 17 1 0 -1.838320 -1.538495 -1.648889 18 8 0 -1.097106 0.722946 -0.846756 19 8 0 -1.067679 1.912190 -0.067330 20 1 0 -0.119140 2.107450 -0.075238 21 8 0 1.722879 1.302022 -0.027758 22 1 0 2.475486 1.469897 -0.596243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2257900 1.2503493 0.9847757 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.4107178537 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.3964082375 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.03D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000022 0.000009 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035982598 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001550 0.000016555 -0.000007148 2 6 -0.000011831 -0.000008255 -0.000019647 3 1 0.000000355 -0.000002329 -0.000004286 4 1 0.000000380 0.000004466 0.000012336 5 6 -0.000020517 0.000055426 0.000062605 6 6 -0.000007927 -0.000016189 0.000026119 7 1 0.000002149 -0.000003828 0.000006765 8 1 0.000016851 0.000008823 -0.000020105 9 6 0.000008467 0.000090605 0.000036472 10 6 0.000001016 -0.000030281 -0.000026313 11 1 0.000004642 0.000000687 -0.000007461 12 1 -0.000009093 0.000016681 0.000001039 13 1 -0.000000826 0.000003206 0.000012309 14 6 -0.000005319 0.000014865 -0.000021556 15 1 0.000002246 0.000001981 -0.000009425 16 1 -0.000007282 0.000001087 0.000004774 17 1 0.000007033 0.000004123 0.000004642 18 8 -0.000021538 0.000063040 -0.000096749 19 8 0.000031065 -0.000130062 0.000053230 20 1 -0.000016380 -0.000014733 0.000015739 21 8 0.000027031 -0.000075240 -0.000029775 22 1 -0.000002074 -0.000000628 0.000006436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130062 RMS 0.000031560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157497 RMS 0.000022837 Search for a local minimum. Step number 13 out of a maximum of 112 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 6 5 7 8 9 10 11 12 13 DE= -5.71D-07 DEPred=-4.40D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.68D-02 DXMaxT set to 2.21D-01 ITU= 0 0 1 1 1 1 0 -1 1 0 -1 0 0 Eigenvalues --- 0.00128 0.00304 0.00339 0.00352 0.00472 Eigenvalues --- 0.01303 0.01712 0.02227 0.03524 0.04656 Eigenvalues --- 0.05367 0.05462 0.05610 0.05629 0.05665 Eigenvalues --- 0.05684 0.06055 0.07069 0.07281 0.08308 Eigenvalues --- 0.09784 0.13329 0.15819 0.15961 0.15998 Eigenvalues --- 0.16000 0.16001 0.16005 0.16024 0.16066 Eigenvalues --- 0.16096 0.16358 0.17150 0.17810 0.19065 Eigenvalues --- 0.21996 0.22962 0.25895 0.29299 0.29375 Eigenvalues --- 0.30811 0.31895 0.32981 0.33563 0.33660 Eigenvalues --- 0.33790 0.34046 0.34125 0.34170 0.34224 Eigenvalues --- 0.34249 0.34256 0.34375 0.35712 0.37542 Eigenvalues --- 0.40445 0.46790 0.51079 0.53310 0.62291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.25373745D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34584 -0.18850 -0.25927 0.05945 0.04248 Iteration 1 RMS(Cart)= 0.00154497 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05682 0.00002 0.00000 0.00003 0.00002 2.05685 R2 2.06149 0.00000 0.00001 -0.00002 -0.00001 2.06148 R3 2.05893 0.00001 0.00000 -0.00001 -0.00001 2.05892 R4 2.87642 0.00000 0.00000 0.00001 0.00002 2.87644 R5 2.92531 -0.00004 -0.00002 -0.00003 -0.00005 2.92526 R6 2.87568 -0.00003 0.00003 -0.00005 -0.00002 2.87566 R7 2.70498 -0.00008 0.00000 -0.00016 -0.00017 2.70481 R8 2.06191 0.00000 -0.00002 -0.00001 -0.00002 2.06189 R9 2.06902 0.00002 0.00006 0.00000 0.00006 2.06908 R10 2.80716 -0.00003 -0.00003 -0.00004 -0.00007 2.80709 R11 2.80519 0.00001 0.00004 -0.00003 0.00001 2.80520 R12 2.60813 -0.00008 0.00001 -0.00008 -0.00007 2.60806 R13 2.05775 0.00000 -0.00003 -0.00002 -0.00005 2.05770 R14 2.07837 0.00001 -0.00002 -0.00001 -0.00003 2.07834 R15 2.06756 0.00001 0.00002 0.00003 0.00006 2.06761 R16 2.05992 0.00000 0.00001 -0.00002 -0.00001 2.05990 R17 2.05944 0.00001 0.00000 0.00000 0.00000 2.05943 R18 2.05834 0.00001 0.00000 0.00000 0.00000 2.05834 R19 2.68758 -0.00016 -0.00010 -0.00024 -0.00034 2.68724 R20 1.83013 0.00001 0.00000 -0.00002 -0.00002 1.83011 R21 1.81037 0.00001 -0.00001 -0.00001 -0.00002 1.81035 A1 1.89537 0.00000 -0.00002 0.00002 0.00000 1.89536 A2 1.89553 0.00000 0.00002 -0.00002 -0.00001 1.89552 A3 1.92632 0.00000 -0.00002 0.00001 -0.00001 1.92631 A4 1.89548 0.00001 -0.00002 0.00004 0.00002 1.89550 A5 1.92747 0.00001 0.00003 0.00002 0.00005 1.92753 A6 1.92293 -0.00002 0.00002 -0.00006 -0.00005 1.92288 A7 1.92412 -0.00001 -0.00004 -0.00007 -0.00012 1.92400 A8 1.94554 0.00001 -0.00004 0.00009 0.00005 1.94559 A9 1.92821 0.00000 0.00000 -0.00012 -0.00012 1.92810 A10 1.93529 0.00001 -0.00007 0.00007 0.00000 1.93528 A11 1.93808 0.00000 0.00016 0.00000 0.00016 1.93825 A12 1.78919 0.00000 -0.00001 0.00005 0.00004 1.78923 A13 1.87444 0.00001 -0.00012 -0.00002 -0.00013 1.87431 A14 1.88942 -0.00001 0.00008 -0.00010 -0.00002 1.88940 A15 2.00561 -0.00002 0.00024 -0.00009 0.00015 2.00576 A16 1.86401 0.00000 -0.00006 0.00002 -0.00004 1.86397 A17 1.91285 0.00001 -0.00018 0.00013 -0.00005 1.91280 A18 1.91207 0.00001 0.00002 0.00005 0.00007 1.91214 A19 2.16462 -0.00001 0.00016 0.00013 0.00029 2.16491 A20 1.96951 -0.00001 0.00000 0.00006 0.00006 1.96957 A21 2.04378 0.00002 -0.00032 0.00003 -0.00029 2.04349 A22 1.92628 0.00000 0.00010 0.00001 0.00011 1.92639 A23 1.95873 0.00000 -0.00015 -0.00001 -0.00016 1.95858 A24 1.94868 -0.00001 -0.00002 -0.00004 -0.00006 1.94862 A25 1.87996 0.00001 0.00009 0.00007 0.00017 1.88013 A26 1.87580 0.00001 -0.00001 0.00001 0.00000 1.87580 A27 1.87075 0.00000 -0.00001 -0.00005 -0.00005 1.87069 A28 1.91724 -0.00001 0.00002 -0.00005 -0.00003 1.91721 A29 1.93012 0.00000 -0.00005 0.00005 0.00000 1.93012 A30 1.92466 0.00000 -0.00001 -0.00001 -0.00002 1.92464 A31 1.90059 0.00001 -0.00002 0.00003 0.00000 1.90060 A32 1.89384 0.00001 0.00001 0.00000 0.00001 1.89385 A33 1.89675 0.00000 0.00006 -0.00003 0.00004 1.89679 A34 1.92353 -0.00006 0.00007 -0.00014 -0.00006 1.92346 A35 1.75624 -0.00004 -0.00002 -0.00007 -0.00009 1.75615 A36 1.91970 0.00000 0.00002 0.00004 0.00006 1.91977 D1 1.09309 0.00000 0.00014 -0.00002 0.00012 1.09321 D2 -3.03293 0.00000 -0.00001 0.00007 0.00007 -3.03287 D3 -1.05562 0.00001 -0.00004 0.00011 0.00007 -1.05554 D4 -1.00290 0.00000 0.00016 -0.00007 0.00010 -1.00280 D5 1.15427 0.00000 0.00001 0.00003 0.00004 1.15431 D6 3.13159 0.00000 -0.00002 0.00007 0.00005 3.13163 D7 -3.09684 -0.00001 0.00016 -0.00009 0.00007 -3.09676 D8 -0.93967 0.00000 0.00001 0.00001 0.00002 -0.93965 D9 1.03765 0.00000 -0.00002 0.00004 0.00002 1.03767 D10 1.18962 0.00001 0.00011 0.00088 0.00098 1.19060 D11 -0.81716 0.00001 0.00020 0.00091 0.00111 -0.81605 D12 -2.96051 0.00001 -0.00005 0.00097 0.00093 -2.95959 D13 -0.97349 0.00000 0.00024 0.00077 0.00101 -0.97248 D14 -2.98026 0.00000 0.00034 0.00080 0.00114 -2.97913 D15 1.15956 0.00001 0.00009 0.00086 0.00095 1.16051 D16 -2.95064 0.00000 0.00020 0.00067 0.00087 -2.94977 D17 1.32578 0.00000 0.00029 0.00070 0.00099 1.32677 D18 -0.81758 0.00001 0.00004 0.00077 0.00081 -0.81678 D19 -1.01203 0.00001 0.00018 0.00016 0.00034 -1.01169 D20 -3.11035 0.00000 0.00022 0.00013 0.00035 -3.11000 D21 1.07448 0.00000 0.00019 0.00013 0.00032 1.07480 D22 1.13878 0.00000 0.00004 0.00018 0.00022 1.13900 D23 -0.95954 0.00000 0.00009 0.00015 0.00023 -0.95931 D24 -3.05789 0.00000 0.00005 0.00015 0.00020 -3.05769 D25 -3.07482 0.00000 0.00019 0.00024 0.00043 -3.07439 D26 1.11004 0.00000 0.00024 0.00020 0.00045 1.11048 D27 -0.98831 0.00000 0.00020 0.00021 0.00041 -0.98790 D28 1.12654 -0.00001 0.00050 -0.00111 -0.00062 1.12593 D29 -1.01402 0.00001 0.00044 -0.00094 -0.00050 -1.01452 D30 -3.08163 0.00000 0.00045 -0.00104 -0.00059 -3.08223 D31 -2.14636 -0.00001 -0.00150 0.00043 -0.00108 -2.14744 D32 1.48841 -0.00001 -0.00108 -0.00005 -0.00112 1.48729 D33 -0.03419 -0.00001 -0.00162 0.00044 -0.00118 -0.03536 D34 -2.68260 -0.00001 -0.00120 -0.00003 -0.00123 -2.68383 D35 2.00566 0.00000 -0.00179 0.00057 -0.00121 2.00445 D36 -0.64275 0.00000 -0.00136 0.00010 -0.00126 -0.64401 D37 0.68296 0.00000 -0.00180 -0.00216 -0.00396 0.67900 D38 -1.41412 -0.00001 -0.00189 -0.00225 -0.00414 -1.41826 D39 2.76815 0.00000 -0.00176 -0.00217 -0.00393 2.76422 D40 -2.97084 -0.00001 -0.00216 -0.00166 -0.00381 -2.97465 D41 1.21527 -0.00002 -0.00224 -0.00175 -0.00400 1.21127 D42 -0.88565 -0.00001 -0.00211 -0.00166 -0.00378 -0.88943 D43 -3.03706 0.00000 0.00039 0.00017 0.00057 -3.03649 D44 0.56100 0.00001 0.00065 -0.00030 0.00035 0.56135 D45 1.61582 0.00000 -0.00069 0.00068 0.00000 1.61581 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.007984 0.001800 NO RMS Displacement 0.001545 0.001200 NO Predicted change in Energy=-1.775352D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.287006 0.347857 -1.562627 2 6 0 2.221313 -0.525531 -0.916428 3 1 0 2.155467 -1.416883 -1.541886 4 1 0 3.131090 -0.585863 -0.319976 5 6 0 1.004135 -0.422323 -0.008268 6 6 0 -0.293393 -0.401466 -0.852206 7 1 0 -0.403202 -1.387677 -1.305900 8 1 0 -0.157548 0.310867 -1.672545 9 6 0 -1.526087 -0.060614 -0.096662 10 6 0 -2.726966 -0.930669 -0.029698 11 1 0 -2.433598 -1.976707 0.043903 12 1 0 -3.367626 -0.824273 -0.917289 13 1 0 -3.344120 -0.700267 0.843895 14 6 0 0.971067 -1.553027 1.009616 15 1 0 0.969276 -2.514098 0.495266 16 1 0 0.078314 -1.483489 1.630770 17 1 0 1.848434 -1.507041 1.653454 18 8 0 1.096185 0.739900 0.822065 19 8 0 1.059396 1.917064 0.025137 20 1 0 0.110444 2.110137 0.035657 21 8 0 -1.729236 1.300180 0.011586 22 1 0 -2.478579 1.475139 0.582227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088437 0.000000 3 H 1.769757 1.090891 0.000000 4 H 1.768754 1.089536 1.770734 0.000000 5 C 2.157537 1.522146 2.160255 2.155886 0.000000 6 C 2.779324 2.518583 2.739279 3.470498 1.547981 7 H 3.211729 2.789814 2.569695 3.755819 2.143911 8 H 2.447303 2.632537 2.890023 3.667248 2.157983 9 C 4.105554 3.864087 4.181146 4.692020 2.557473 10 C 5.396703 5.043400 5.134323 5.875369 3.765632 11 H 5.501694 4.969541 4.887500 5.747400 3.773173 12 H 5.810784 5.596918 5.589801 6.530462 4.483322 13 H 6.212848 5.839804 6.037462 6.579971 4.439679 14 C 3.458538 2.515652 2.816293 2.714575 1.521733 15 H 3.763259 2.741327 2.600177 3.009344 2.151809 16 H 4.293010 3.463863 3.792724 3.732370 2.160940 17 H 3.738471 2.776093 3.211323 2.527489 2.156565 18 O 2.694161 2.426847 3.370765 2.683793 1.431324 19 O 2.547632 2.864065 3.843454 3.267363 2.340279 20 H 3.224525 3.508415 4.371571 4.064381 2.685883 21 O 4.417608 4.449861 4.988650 5.223969 3.230901 22 H 5.346210 5.323310 5.860890 6.044012 4.009781 6 7 8 9 10 6 C 0.000000 7 H 1.091104 0.000000 8 H 1.094911 1.754943 0.000000 9 C 1.485449 2.117598 2.119977 0.000000 10 C 2.622756 2.690246 3.292760 1.484449 0.000000 11 H 2.804438 2.508272 3.655078 2.124793 1.088888 12 H 3.103854 3.042409 3.487630 2.155893 1.099811 13 H 3.503280 3.707175 4.184388 2.144539 1.094134 14 C 2.528109 2.697698 3.455700 3.112383 3.891394 15 H 2.805927 2.529174 3.734912 3.549197 4.055248 16 H 2.733882 2.977427 3.766595 2.753670 3.306412 17 H 3.476787 3.720469 4.288475 4.067241 4.909123 18 O 2.456995 3.361990 2.824711 2.891572 4.258260 19 O 2.824067 3.851255 2.634947 3.257417 4.738051 20 H 2.694352 3.781310 2.495425 2.721746 4.159527 21 O 2.388175 3.273943 2.507038 1.380125 2.444147 22 H 3.217807 4.008482 3.438999 1.930458 2.494807 11 12 13 14 15 11 H 0.000000 12 H 1.767598 0.000000 13 H 1.760209 1.765701 0.000000 14 C 3.564247 4.802948 4.401761 0.000000 15 H 3.474488 4.864107 4.692218 1.090054 0.000000 16 H 3.011829 4.336090 3.598008 1.089806 1.773511 17 H 4.598591 5.855099 5.316849 1.089226 1.768752 18 O 4.521598 5.039603 4.668068 2.303984 3.272829 19 O 5.230948 5.291656 5.187653 3.608121 4.456943 20 H 4.813991 4.649284 4.526105 3.886906 4.725715 21 O 3.351888 2.839090 2.702291 4.053207 4.697300 22 H 3.493860 2.885524 2.355849 4.610045 5.273451 16 17 18 19 20 16 H 0.000000 17 H 1.770422 0.000000 18 O 2.575563 2.511141 0.000000 19 O 3.886430 3.872789 1.422028 0.000000 20 H 3.931865 4.326875 1.862168 0.968451 0.000000 21 O 3.692939 4.834867 2.992288 2.856081 2.010232 22 H 4.048534 5.363205 3.657463 3.608728 2.721213 21 22 21 O 0.000000 22 H 0.957996 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.301018 0.363758 1.536473 2 6 0 -2.229535 -0.519014 0.903780 3 1 0 -2.165440 -1.400786 1.542851 4 1 0 -3.135605 -0.590333 0.302914 5 6 0 -1.007198 -0.426548 0.001411 6 6 0 0.285227 -0.390113 0.852619 7 1 0 0.394520 -1.369192 1.321623 8 1 0 0.142913 0.334058 1.661416 9 6 0 1.521642 -0.057717 0.099391 10 6 0 2.724828 -0.925898 0.052537 11 1 0 2.434228 -1.973592 -0.007182 12 1 0 3.359949 -0.804801 0.942223 13 1 0 3.346664 -0.707123 -0.820724 14 6 0 -0.965553 -1.572223 -0.999271 15 1 0 -0.964693 -2.525512 -0.470634 16 1 0 -0.069270 -1.509893 -1.616093 17 1 0 -1.839167 -1.537869 -1.648912 18 8 0 -1.096879 0.722950 -0.846705 19 8 0 -1.067455 1.911948 -0.067230 20 1 0 -0.118888 2.107033 -0.075006 21 8 0 1.722409 1.301776 -0.027948 22 1 0 2.474750 1.469938 -0.596685 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2262216 1.2502415 0.9847978 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.4246682137 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.4103601040 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.03D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000034 -0.000058 0.000021 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035982804 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000218 0.000006763 0.000000614 2 6 -0.000002254 -0.000016609 -0.000020202 3 1 -0.000001214 -0.000006462 -0.000004406 4 1 0.000004863 0.000001716 0.000010926 5 6 0.000014494 0.000031439 0.000050367 6 6 -0.000018462 -0.000010238 -0.000011461 7 1 -0.000003770 -0.000001814 -0.000001431 8 1 0.000010581 0.000011706 -0.000008842 9 6 -0.000004232 0.000057548 0.000041146 10 6 0.000006308 -0.000018921 -0.000013572 11 1 0.000006228 -0.000003107 -0.000002475 12 1 -0.000008400 0.000004711 -0.000005356 13 1 -0.000005481 0.000003896 0.000006241 14 6 -0.000004269 0.000014033 -0.000026057 15 1 -0.000000043 -0.000003249 -0.000007703 16 1 -0.000008565 0.000001045 0.000008109 17 1 0.000005312 0.000003745 0.000005973 18 8 -0.000011450 0.000005924 -0.000023372 19 8 0.000019275 -0.000041408 0.000010955 20 1 -0.000025281 0.000005101 0.000004072 21 8 0.000039192 -0.000043166 -0.000023261 22 1 -0.000013050 -0.000002653 0.000009733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057548 RMS 0.000017608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050296 RMS 0.000011113 Search for a local minimum. Step number 14 out of a maximum of 112 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 6 5 7 8 9 10 11 12 13 14 DE= -2.07D-07 DEPred=-1.78D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.06D-02 DXMaxT set to 2.21D-01 ITU= 0 0 0 1 1 1 1 0 -1 1 0 -1 0 0 Eigenvalues --- 0.00128 0.00271 0.00340 0.00349 0.00527 Eigenvalues --- 0.01297 0.01719 0.02287 0.03497 0.04659 Eigenvalues --- 0.05389 0.05473 0.05616 0.05628 0.05675 Eigenvalues --- 0.05685 0.06131 0.07067 0.07281 0.08326 Eigenvalues --- 0.09793 0.13382 0.15862 0.15948 0.15999 Eigenvalues --- 0.16001 0.16001 0.16012 0.16023 0.16077 Eigenvalues --- 0.16090 0.16413 0.17146 0.17921 0.19144 Eigenvalues --- 0.22090 0.22957 0.26126 0.29062 0.29573 Eigenvalues --- 0.30682 0.31812 0.32998 0.33567 0.33631 Eigenvalues --- 0.33809 0.34048 0.34119 0.34174 0.34222 Eigenvalues --- 0.34241 0.34261 0.34401 0.36931 0.37667 Eigenvalues --- 0.40643 0.46982 0.49263 0.52690 0.58134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.10555454D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98100 0.18208 -0.32980 0.10440 0.06233 Iteration 1 RMS(Cart)= 0.00049574 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05685 0.00001 0.00000 0.00001 0.00001 2.05686 R2 2.06148 0.00001 0.00000 0.00002 0.00002 2.06150 R3 2.05892 0.00001 0.00001 0.00002 0.00002 2.05895 R4 2.87644 0.00001 0.00000 0.00005 0.00005 2.87649 R5 2.92526 0.00000 -0.00003 0.00004 0.00001 2.92527 R6 2.87566 -0.00003 -0.00002 -0.00005 -0.00007 2.87559 R7 2.70481 -0.00003 -0.00007 -0.00001 -0.00008 2.70473 R8 2.06189 0.00000 -0.00001 0.00001 0.00000 2.06189 R9 2.06908 0.00002 0.00003 0.00001 0.00004 2.06913 R10 2.80709 -0.00001 0.00000 0.00000 0.00000 2.80709 R11 2.80520 0.00001 0.00002 0.00003 0.00005 2.80525 R12 2.60806 -0.00005 -0.00006 -0.00005 -0.00010 2.60796 R13 2.05770 0.00000 -0.00001 0.00001 0.00000 2.05770 R14 2.07834 0.00001 0.00000 0.00001 0.00002 2.07836 R15 2.06761 0.00001 0.00000 0.00003 0.00002 2.06764 R16 2.05990 0.00001 0.00000 0.00001 0.00001 2.05991 R17 2.05943 0.00001 0.00001 0.00002 0.00003 2.05946 R18 2.05834 0.00001 0.00000 0.00001 0.00002 2.05836 R19 2.68724 -0.00004 -0.00012 0.00000 -0.00012 2.68712 R20 1.83011 0.00003 0.00001 0.00002 0.00003 1.83014 R21 1.81035 0.00002 0.00000 0.00002 0.00002 1.81037 A1 1.89536 0.00000 0.00001 0.00002 0.00003 1.89539 A2 1.89552 0.00000 0.00000 -0.00001 -0.00001 1.89551 A3 1.92631 0.00000 -0.00001 -0.00001 -0.00002 1.92629 A4 1.89550 0.00000 0.00001 0.00002 0.00003 1.89553 A5 1.92753 0.00000 0.00000 0.00003 0.00003 1.92755 A6 1.92288 -0.00001 -0.00001 -0.00005 -0.00006 1.92282 A7 1.92400 0.00000 -0.00001 -0.00003 -0.00004 1.92396 A8 1.94559 0.00000 0.00000 -0.00004 -0.00003 1.94556 A9 1.92810 0.00001 0.00000 0.00010 0.00010 1.92819 A10 1.93528 0.00000 0.00000 -0.00005 -0.00005 1.93523 A11 1.93825 -0.00001 -0.00001 0.00002 0.00001 1.93825 A12 1.78923 0.00000 0.00002 0.00001 0.00003 1.78926 A13 1.87431 0.00001 -0.00001 0.00004 0.00003 1.87434 A14 1.88940 0.00000 0.00001 -0.00004 -0.00003 1.88937 A15 2.00576 -0.00003 0.00002 -0.00008 -0.00006 2.00570 A16 1.86397 0.00000 0.00000 0.00002 0.00002 1.86399 A17 1.91280 0.00000 -0.00004 0.00001 -0.00003 1.91277 A18 1.91214 0.00002 0.00002 0.00006 0.00008 1.91222 A19 2.16491 -0.00002 -0.00010 -0.00005 -0.00016 2.16476 A20 1.96957 -0.00001 -0.00003 -0.00003 -0.00005 1.96952 A21 2.04349 0.00003 -0.00005 0.00006 0.00001 2.04350 A22 1.92639 -0.00001 0.00000 -0.00001 -0.00002 1.92637 A23 1.95858 0.00000 -0.00003 0.00001 -0.00002 1.95855 A24 1.94862 0.00000 -0.00002 0.00001 -0.00001 1.94861 A25 1.88013 0.00000 0.00003 0.00002 0.00005 1.88018 A26 1.87580 0.00000 0.00002 0.00001 0.00003 1.87582 A27 1.87069 0.00000 0.00001 -0.00003 -0.00002 1.87067 A28 1.91721 -0.00001 -0.00001 0.00000 -0.00002 1.91719 A29 1.93012 0.00000 -0.00001 0.00002 0.00001 1.93013 A30 1.92464 0.00000 0.00000 -0.00002 -0.00003 1.92462 A31 1.90060 0.00000 0.00001 0.00001 0.00002 1.90062 A32 1.89385 0.00000 0.00001 0.00001 0.00002 1.89387 A33 1.89679 0.00000 0.00001 -0.00002 -0.00001 1.89678 A34 1.92346 -0.00003 -0.00004 0.00002 -0.00002 1.92344 A35 1.75615 0.00000 0.00002 -0.00004 -0.00001 1.75614 A36 1.91977 -0.00001 0.00000 -0.00003 -0.00003 1.91974 D1 1.09321 0.00000 0.00003 0.00010 0.00013 1.09334 D2 -3.03287 0.00000 0.00002 -0.00001 0.00001 -3.03286 D3 -1.05554 0.00001 0.00005 0.00003 0.00008 -1.05546 D4 -1.00280 0.00000 0.00002 0.00006 0.00008 -1.00272 D5 1.15431 0.00000 0.00001 -0.00005 -0.00004 1.15427 D6 3.13163 0.00000 0.00004 -0.00001 0.00004 3.13167 D7 -3.09676 0.00000 0.00002 0.00005 0.00007 -3.09669 D8 -0.93965 0.00000 0.00001 -0.00006 -0.00005 -0.93970 D9 1.03767 0.00000 0.00004 -0.00002 0.00002 1.03769 D10 1.19060 0.00000 -0.00013 -0.00022 -0.00035 1.19025 D11 -0.81605 -0.00001 -0.00012 -0.00025 -0.00038 -0.81642 D12 -2.95959 0.00000 -0.00018 -0.00024 -0.00041 -2.96000 D13 -0.97248 0.00000 -0.00012 -0.00012 -0.00024 -0.97272 D14 -2.97913 0.00000 -0.00012 -0.00015 -0.00027 -2.97939 D15 1.16051 0.00000 -0.00017 -0.00013 -0.00030 1.16021 D16 -2.94977 0.00000 -0.00014 -0.00011 -0.00025 -2.95002 D17 1.32677 0.00000 -0.00014 -0.00014 -0.00027 1.32649 D18 -0.81678 0.00000 -0.00019 -0.00012 -0.00031 -0.81709 D19 -1.01169 0.00001 0.00010 0.00013 0.00023 -1.01146 D20 -3.11000 0.00000 0.00011 0.00010 0.00021 -3.10979 D21 1.07480 0.00001 0.00011 0.00012 0.00023 1.07503 D22 1.13900 0.00000 0.00008 0.00003 0.00011 1.13912 D23 -0.95931 0.00000 0.00009 0.00000 0.00009 -0.95922 D24 -3.05769 0.00000 0.00009 0.00003 0.00011 -3.05757 D25 -3.07439 -0.00001 0.00009 0.00003 0.00011 -3.07428 D26 1.11048 -0.00001 0.00010 0.00000 0.00009 1.11058 D27 -0.98790 -0.00001 0.00009 0.00002 0.00012 -0.98778 D28 1.12593 0.00001 0.00024 0.00002 0.00027 1.12620 D29 -1.01452 0.00001 0.00027 -0.00002 0.00025 -1.01427 D30 -3.08223 0.00001 0.00026 0.00003 0.00029 -3.08194 D31 -2.14744 0.00000 -0.00084 0.00008 -0.00076 -2.14820 D32 1.48729 -0.00001 -0.00044 0.00011 -0.00033 1.48696 D33 -0.03536 0.00000 -0.00087 0.00008 -0.00079 -0.03615 D34 -2.68383 -0.00001 -0.00047 0.00011 -0.00036 -2.68418 D35 2.00445 0.00001 -0.00089 0.00015 -0.00074 2.00371 D36 -0.64401 0.00000 -0.00049 0.00018 -0.00031 -0.64432 D37 0.67900 0.00000 0.00027 -0.00039 -0.00012 0.67888 D38 -1.41826 0.00000 0.00026 -0.00041 -0.00015 -1.41841 D39 2.76422 0.00000 0.00029 -0.00039 -0.00010 2.76412 D40 -2.97465 0.00000 -0.00014 -0.00045 -0.00059 -2.97524 D41 1.21127 -0.00001 -0.00015 -0.00047 -0.00062 1.21066 D42 -0.88943 0.00000 -0.00012 -0.00044 -0.00057 -0.88999 D43 -3.03649 -0.00001 -0.00002 -0.00012 -0.00014 -3.03663 D44 0.56135 0.00000 0.00037 -0.00006 0.00031 0.56166 D45 1.61581 0.00000 -0.00001 0.00022 0.00021 1.61602 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002420 0.001800 NO RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-2.889637D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.287025 0.347469 -1.562918 2 6 0 2.221276 -0.525792 -0.916545 3 1 0 2.155238 -1.417276 -1.541810 4 1 0 3.131098 -0.586110 -0.320140 5 6 0 1.004213 -0.422190 -0.008233 6 6 0 -0.293396 -0.401454 -0.852054 7 1 0 -0.403185 -1.387666 -1.305750 8 1 0 -0.157664 0.310929 -1.672400 9 6 0 -1.526013 -0.060787 -0.096304 10 6 0 -2.727044 -0.930732 -0.030101 11 1 0 -2.433816 -1.976872 0.042622 12 1 0 -3.367672 -0.823449 -0.917619 13 1 0 -3.344193 -0.700953 0.843675 14 6 0 0.971127 -1.552677 1.009836 15 1 0 0.969347 -2.513839 0.495644 16 1 0 0.078364 -1.483019 1.630986 17 1 0 1.848497 -1.506545 1.653676 18 8 0 1.096402 0.740169 0.821822 19 8 0 1.059263 1.917105 0.024686 20 1 0 0.110302 2.110193 0.035618 21 8 0 -1.729012 1.299941 0.012370 22 1 0 -2.478383 1.474773 0.583030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088442 0.000000 3 H 1.769786 1.090899 0.000000 4 H 1.768764 1.089548 1.770767 0.000000 5 C 2.157551 1.522171 2.160303 2.155874 0.000000 6 C 2.779350 2.518570 2.739246 3.470474 1.547984 7 H 3.211551 2.789642 2.569461 3.755672 2.143936 8 H 2.447412 2.632636 2.890202 3.667321 2.157979 9 C 4.105714 3.864091 4.181048 4.691988 2.557424 10 C 5.396685 5.043374 5.134069 5.875433 3.765816 11 H 5.501514 4.969458 4.887022 5.747528 3.773548 12 H 5.810599 5.596869 5.589703 6.530492 4.483456 13 H 6.213010 5.839820 6.037168 6.580049 4.439831 14 C 3.458497 2.515613 2.816265 2.714509 1.521696 15 H 3.763116 2.741156 2.600001 3.009121 2.151768 16 H 4.293005 3.463852 3.792672 3.732361 2.160924 17 H 3.738469 2.776126 3.211415 2.527491 2.156521 18 O 2.694212 2.426916 3.370825 2.683856 1.431282 19 O 2.547870 2.864252 3.843588 3.267643 2.340175 20 H 3.225001 3.508738 4.371851 4.064704 2.685882 21 O 4.417837 4.449827 4.988602 5.223832 3.230585 22 H 5.346496 5.323324 5.860831 6.043942 4.009556 6 7 8 9 10 6 C 0.000000 7 H 1.091103 0.000000 8 H 1.094934 1.754975 0.000000 9 C 1.485449 2.117572 2.120054 0.000000 10 C 2.622667 2.690054 3.292503 1.484474 0.000000 11 H 2.804244 2.507734 3.654614 2.124803 1.088890 12 H 3.103796 3.042560 3.487213 2.155904 1.099819 13 H 3.503221 3.706903 4.184316 2.144563 1.094146 14 C 2.528036 2.697758 3.455660 3.112072 3.891626 15 H 2.805883 2.529255 3.734955 3.548900 4.055359 16 H 2.733766 2.977482 3.766473 2.753234 3.306742 17 H 3.476724 3.720538 4.288435 4.066935 4.909403 18 O 2.456970 3.361994 2.824547 2.891634 4.258687 19 O 2.823841 3.851017 2.634543 3.257353 4.738069 20 H 2.694310 3.781264 2.495292 2.721779 4.159576 21 O 2.388089 3.273910 2.507135 1.380072 2.444130 22 H 3.217742 4.008428 3.439074 1.930401 2.494838 11 12 13 14 15 11 H 0.000000 12 H 1.767636 0.000000 13 H 1.760239 1.765705 0.000000 14 C 3.564980 4.803336 4.401708 0.000000 15 H 3.474921 4.864613 4.691941 1.090060 0.000000 16 H 3.012945 4.336541 3.597969 1.089819 1.773540 17 H 4.599446 5.855476 5.316870 1.089236 1.768780 18 O 4.522378 5.039694 4.668639 2.303950 3.272782 19 O 5.231155 5.291156 5.188005 3.608001 4.456810 20 H 4.814217 4.648787 4.526481 3.886738 4.725595 21 O 3.351890 2.838815 2.702490 4.052544 4.696766 22 H 3.493978 2.885240 2.356129 4.609418 5.272903 16 17 18 19 20 16 H 0.000000 17 H 1.770435 0.000000 18 O 2.575599 2.511046 0.000000 19 O 3.886284 3.872709 1.421964 0.000000 20 H 3.931588 4.326687 1.862115 0.968468 0.000000 21 O 3.692071 4.834130 2.991909 2.855788 2.010007 22 H 4.047678 5.362502 3.657287 3.608649 2.721160 21 22 21 O 0.000000 22 H 0.958006 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.301112 0.362942 1.536731 2 6 0 -2.229462 -0.519609 0.903741 3 1 0 -2.165125 -1.401602 1.542497 4 1 0 -3.135540 -0.590909 0.302865 5 6 0 -1.007203 -0.426512 0.001288 6 6 0 0.285259 -0.390206 0.852451 7 1 0 0.394596 -1.369345 1.321322 8 1 0 0.142953 0.333886 1.661351 9 6 0 1.521607 -0.057780 0.099128 10 6 0 2.725020 -0.925725 0.052971 11 1 0 2.434651 -1.973525 -0.006033 12 1 0 3.360051 -0.803812 0.942620 13 1 0 3.346879 -0.707394 -0.820401 14 6 0 -0.965386 -1.571825 -0.999745 15 1 0 -0.964477 -2.525284 -0.471402 16 1 0 -0.069068 -1.509206 -1.616510 17 1 0 -1.838973 -1.537310 -1.649429 18 8 0 -1.097084 0.723239 -0.846393 19 8 0 -1.067457 1.911904 -0.066532 20 1 0 -0.118896 2.107084 -0.074645 21 8 0 1.722112 1.301677 -0.028430 22 1 0 2.474494 1.469861 -0.597123 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2263595 1.2502540 0.9848361 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.4335217604 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.4192138392 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.03D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000089 -0.000004 -0.000035 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035982832 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000945 0.000003835 -0.000000548 2 6 0.000000364 -0.000000346 -0.000003555 3 1 -0.000001929 0.000000047 0.000000978 4 1 0.000002318 0.000000633 0.000002902 5 6 0.000000781 0.000004011 0.000017442 6 6 -0.000005387 -0.000006590 -0.000014091 7 1 0.000000834 0.000000558 -0.000000146 8 1 0.000003088 0.000002628 0.000000041 9 6 -0.000003461 0.000020770 0.000013542 10 6 0.000001648 -0.000006238 -0.000003733 11 1 0.000002595 0.000000406 -0.000001153 12 1 -0.000002278 0.000001805 -0.000002348 13 1 -0.000002386 0.000000669 0.000000955 14 6 -0.000000622 0.000000830 -0.000005857 15 1 0.000000162 -0.000001568 -0.000001754 16 1 -0.000001015 -0.000001036 0.000002263 17 1 0.000001697 -0.000001040 0.000002989 18 8 -0.000001370 -0.000012126 -0.000005387 19 8 0.000008626 -0.000001009 -0.000002557 20 1 -0.000007278 0.000002600 0.000000873 21 8 0.000008071 -0.000010695 -0.000004168 22 1 -0.000005404 0.000001855 0.000003310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020770 RMS 0.000005492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013689 RMS 0.000003018 Search for a local minimum. Step number 15 out of a maximum of 112 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 6 5 7 8 9 10 11 12 13 14 15 DE= -2.80D-08 DEPred=-2.89D-08 R= 9.70D-01 Trust test= 9.70D-01 RLast= 2.19D-03 DXMaxT set to 2.21D-01 ITU= 0 0 0 0 1 1 1 1 0 -1 1 0 -1 0 0 Eigenvalues --- 0.00136 0.00283 0.00340 0.00352 0.00583 Eigenvalues --- 0.01268 0.01707 0.02299 0.03508 0.04609 Eigenvalues --- 0.05428 0.05479 0.05617 0.05621 0.05667 Eigenvalues --- 0.05685 0.06336 0.07069 0.07281 0.08422 Eigenvalues --- 0.09732 0.13306 0.15694 0.15868 0.15974 Eigenvalues --- 0.16000 0.16002 0.16006 0.16017 0.16049 Eigenvalues --- 0.16097 0.16488 0.17167 0.17947 0.19147 Eigenvalues --- 0.20432 0.22798 0.26020 0.29088 0.29560 Eigenvalues --- 0.30612 0.31847 0.32989 0.33553 0.33613 Eigenvalues --- 0.33821 0.34057 0.34100 0.34179 0.34214 Eigenvalues --- 0.34231 0.34267 0.34438 0.36330 0.38468 Eigenvalues --- 0.41337 0.46383 0.49555 0.52316 0.55082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.86674696D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04207 0.00180 -0.08646 0.01801 0.02458 Iteration 1 RMS(Cart)= 0.00006913 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05686 0.00000 0.00000 0.00001 0.00001 2.05687 R2 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 R3 2.05895 0.00000 0.00000 0.00001 0.00001 2.05896 R4 2.87649 0.00000 0.00001 0.00000 0.00001 2.87650 R5 2.92527 0.00001 -0.00001 0.00003 0.00002 2.92529 R6 2.87559 0.00000 -0.00001 0.00000 -0.00001 2.87558 R7 2.70473 -0.00001 -0.00002 -0.00002 -0.00004 2.70469 R8 2.06189 0.00000 0.00000 0.00000 0.00000 2.06188 R9 2.06913 0.00000 0.00000 0.00000 0.00001 2.06913 R10 2.80709 0.00001 0.00001 0.00002 0.00003 2.80712 R11 2.80525 0.00000 0.00001 0.00000 0.00001 2.80526 R12 2.60796 -0.00001 -0.00002 -0.00001 -0.00003 2.60793 R13 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R14 2.07836 0.00000 0.00000 0.00001 0.00001 2.07837 R15 2.06764 0.00000 0.00000 0.00001 0.00001 2.06764 R16 2.05991 0.00000 0.00000 0.00000 0.00000 2.05992 R17 2.05946 0.00000 0.00000 0.00000 0.00001 2.05947 R18 2.05836 0.00000 0.00000 0.00001 0.00001 2.05837 R19 2.68712 0.00000 -0.00003 0.00003 0.00000 2.68712 R20 1.83014 0.00001 0.00000 0.00001 0.00001 1.83015 R21 1.81037 0.00001 0.00000 0.00001 0.00001 1.81038 A1 1.89539 0.00000 0.00000 0.00001 0.00002 1.89541 A2 1.89551 0.00000 0.00000 0.00000 0.00000 1.89551 A3 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A4 1.89553 0.00000 0.00001 0.00001 0.00001 1.89554 A5 1.92755 0.00000 0.00000 -0.00002 -0.00002 1.92754 A6 1.92282 0.00000 -0.00001 0.00000 -0.00001 1.92281 A7 1.92396 0.00000 -0.00001 0.00000 -0.00001 1.92395 A8 1.94556 0.00000 0.00000 -0.00001 0.00000 1.94555 A9 1.92819 0.00000 0.00000 -0.00001 -0.00002 1.92818 A10 1.93523 0.00000 0.00000 0.00002 0.00002 1.93525 A11 1.93825 0.00000 0.00000 -0.00001 -0.00001 1.93824 A12 1.78926 0.00000 0.00001 0.00002 0.00003 1.78928 A13 1.87434 0.00000 0.00000 0.00000 0.00001 1.87435 A14 1.88937 0.00000 -0.00001 -0.00001 -0.00002 1.88935 A15 2.00570 0.00000 -0.00001 -0.00002 -0.00003 2.00567 A16 1.86399 0.00000 0.00000 0.00001 0.00001 1.86400 A17 1.91277 0.00000 0.00000 0.00001 0.00001 1.91278 A18 1.91222 0.00000 0.00001 0.00001 0.00002 1.91224 A19 2.16476 -0.00001 -0.00007 -0.00003 -0.00009 2.16466 A20 1.96952 0.00000 -0.00001 0.00001 0.00000 1.96952 A21 2.04350 0.00001 0.00001 0.00001 0.00002 2.04352 A22 1.92637 0.00000 -0.00001 -0.00002 -0.00003 1.92634 A23 1.95855 0.00000 0.00000 0.00000 0.00000 1.95856 A24 1.94861 0.00000 0.00000 0.00001 0.00001 1.94862 A25 1.88018 0.00000 0.00000 0.00001 0.00001 1.88019 A26 1.87582 0.00000 0.00001 0.00000 0.00001 1.87584 A27 1.87067 0.00000 0.00000 -0.00001 0.00000 1.87067 A28 1.91719 0.00000 -0.00001 0.00000 0.00000 1.91719 A29 1.93013 0.00000 0.00000 0.00001 0.00001 1.93014 A30 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A31 1.90062 0.00000 0.00000 0.00000 0.00001 1.90062 A32 1.89387 0.00000 0.00000 0.00000 0.00000 1.89387 A33 1.89678 0.00000 0.00000 -0.00001 -0.00002 1.89676 A34 1.92344 -0.00001 -0.00001 0.00000 -0.00002 1.92343 A35 1.75614 0.00000 -0.00001 0.00001 0.00001 1.75615 A36 1.91974 0.00000 0.00000 0.00001 0.00001 1.91975 D1 1.09334 0.00000 0.00001 -0.00002 -0.00001 1.09333 D2 -3.03286 0.00000 0.00000 0.00000 0.00001 -3.03285 D3 -1.05546 0.00000 0.00001 0.00002 0.00003 -1.05543 D4 -1.00272 0.00000 0.00000 -0.00002 -0.00002 -1.00273 D5 1.15427 0.00000 0.00000 0.00000 0.00000 1.15427 D6 3.13167 0.00000 0.00001 0.00001 0.00002 3.13169 D7 -3.09669 0.00000 0.00000 -0.00002 -0.00002 -3.09671 D8 -0.93970 0.00000 -0.00001 0.00000 0.00000 -0.93971 D9 1.03769 0.00000 0.00000 0.00002 0.00002 1.03771 D10 1.19025 0.00000 0.00004 0.00002 0.00006 1.19031 D11 -0.81642 0.00000 0.00004 0.00002 0.00005 -0.81637 D12 -2.96000 0.00000 0.00004 0.00003 0.00006 -2.95994 D13 -0.97272 0.00000 0.00004 0.00002 0.00006 -0.97266 D14 -2.97939 0.00000 0.00004 0.00001 0.00005 -2.97934 D15 1.16021 0.00000 0.00004 0.00002 0.00006 1.16027 D16 -2.95002 0.00000 0.00003 -0.00001 0.00002 -2.95000 D17 1.32649 0.00000 0.00003 -0.00001 0.00001 1.32651 D18 -0.81709 0.00000 0.00003 0.00000 0.00002 -0.81707 D19 -1.01146 0.00000 0.00003 -0.00001 0.00002 -1.01144 D20 -3.10979 0.00000 0.00003 -0.00002 0.00001 -3.10978 D21 1.07503 0.00000 0.00003 -0.00001 0.00002 1.07506 D22 1.13912 0.00000 0.00002 0.00000 0.00002 1.13914 D23 -0.95922 0.00000 0.00002 -0.00001 0.00001 -0.95921 D24 -3.05757 0.00000 0.00002 0.00000 0.00002 -3.05756 D25 -3.07428 0.00000 0.00003 0.00000 0.00003 -3.07425 D26 1.11058 0.00000 0.00002 -0.00001 0.00002 1.11059 D27 -0.98778 0.00000 0.00003 0.00000 0.00003 -0.98775 D28 1.12620 0.00000 -0.00006 -0.00001 -0.00007 1.12612 D29 -1.01427 0.00000 -0.00005 0.00001 -0.00003 -1.01431 D30 -3.08194 0.00000 -0.00005 -0.00002 -0.00007 -3.08201 D31 -2.14820 0.00000 -0.00019 0.00007 -0.00011 -2.14831 D32 1.48696 0.00000 -0.00006 0.00010 0.00004 1.48700 D33 -0.03615 0.00000 -0.00019 0.00007 -0.00012 -0.03627 D34 -2.68418 0.00000 -0.00006 0.00010 0.00004 -2.68414 D35 2.00371 0.00000 -0.00018 0.00009 -0.00008 2.00363 D36 -0.64432 0.00000 -0.00005 0.00012 0.00007 -0.64425 D37 0.67888 0.00000 0.00026 -0.00011 0.00016 0.67903 D38 -1.41841 0.00000 0.00027 -0.00011 0.00016 -1.41826 D39 2.76412 0.00000 0.00027 -0.00011 0.00016 2.76428 D40 -2.97524 0.00000 0.00012 -0.00014 -0.00001 -2.97525 D41 1.21066 0.00000 0.00012 -0.00013 -0.00001 1.21065 D42 -0.88999 0.00000 0.00013 -0.00014 -0.00001 -0.89001 D43 -3.03663 0.00000 -0.00006 -0.00008 -0.00013 -3.03676 D44 0.56166 0.00000 0.00009 -0.00004 0.00005 0.56170 D45 1.61602 0.00000 0.00007 -0.00001 0.00007 1.61609 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000239 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-2.598667D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0909 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5222 -DE/DX = 0.0 ! ! R5 R(5,6) 1.548 -DE/DX = 0.0 ! ! R6 R(5,14) 1.5217 -DE/DX = 0.0 ! ! R7 R(5,18) 1.4313 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0911 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0949 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4854 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4845 -DE/DX = 0.0 ! ! R12 R(9,21) 1.3801 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0889 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0998 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0941 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0901 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0898 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0892 -DE/DX = 0.0 ! ! R19 R(18,19) 1.422 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9685 -DE/DX = 0.0 ! ! R21 R(21,22) 0.958 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.598 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6049 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3684 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6056 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4408 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1694 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.2348 -DE/DX = 0.0 ! ! A8 A(2,5,14) 111.4721 -DE/DX = 0.0 ! ! A9 A(2,5,18) 110.4773 -DE/DX = 0.0 ! ! A10 A(6,5,14) 110.8807 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.0537 -DE/DX = 0.0 ! ! A12 A(14,5,18) 102.5169 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.3918 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.2527 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.9179 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.7987 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.5937 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.5624 -DE/DX = 0.0 ! ! A19 A(6,9,10) 124.0313 -DE/DX = 0.0 ! ! A20 A(6,9,21) 112.8452 -DE/DX = 0.0 ! ! A21 A(10,9,21) 117.084 -DE/DX = 0.0 ! ! A22 A(9,10,11) 110.3728 -DE/DX = 0.0 ! ! A23 A(9,10,12) 112.2169 -DE/DX = 0.0 ! ! A24 A(9,10,13) 111.6473 -DE/DX = 0.0 ! ! A25 A(11,10,12) 107.7262 -DE/DX = 0.0 ! ! A26 A(11,10,13) 107.4769 -DE/DX = 0.0 ! ! A27 A(12,10,13) 107.1817 -DE/DX = 0.0 ! ! A28 A(5,14,15) 109.847 -DE/DX = 0.0 ! ! A29 A(5,14,16) 110.5882 -DE/DX = 0.0 ! ! A30 A(5,14,17) 110.2725 -DE/DX = 0.0 ! ! A31 A(15,14,16) 108.8974 -DE/DX = 0.0 ! ! A32 A(15,14,17) 108.5108 -DE/DX = 0.0 ! ! A33 A(16,14,17) 108.6775 -DE/DX = 0.0 ! ! A34 A(5,18,19) 110.2051 -DE/DX = 0.0 ! ! A35 A(18,19,20) 100.6193 -DE/DX = 0.0 ! ! A36 A(9,21,22) 109.9929 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 62.6435 -DE/DX = 0.0 ! ! D2 D(1,2,5,14) -173.7701 -DE/DX = 0.0 ! ! D3 D(1,2,5,18) -60.4736 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -57.4513 -DE/DX = 0.0 ! ! D5 D(3,2,5,14) 66.135 -DE/DX = 0.0 ! ! D6 D(3,2,5,18) 179.4315 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -177.4274 -DE/DX = 0.0 ! ! D8 D(4,2,5,14) -53.8411 -DE/DX = 0.0 ! ! D9 D(4,2,5,18) 59.4555 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 68.1963 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -46.7774 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -169.5957 -DE/DX = 0.0 ! ! D13 D(14,5,6,7) -55.7329 -DE/DX = 0.0 ! ! D14 D(14,5,6,8) -170.7066 -DE/DX = 0.0 ! ! D15 D(14,5,6,9) 66.4751 -DE/DX = 0.0 ! ! D16 D(18,5,6,7) -169.0238 -DE/DX = 0.0 ! ! D17 D(18,5,6,8) 76.0025 -DE/DX = 0.0 ! ! D18 D(18,5,6,9) -46.8158 -DE/DX = 0.0 ! ! D19 D(2,5,14,15) -57.9525 -DE/DX = 0.0 ! ! D20 D(2,5,14,16) -178.1781 -DE/DX = 0.0 ! ! D21 D(2,5,14,17) 61.5949 -DE/DX = 0.0 ! ! D22 D(6,5,14,15) 65.2665 -DE/DX = 0.0 ! ! D23 D(6,5,14,16) -54.9591 -DE/DX = 0.0 ! ! D24 D(6,5,14,17) -175.1861 -DE/DX = 0.0 ! ! D25 D(18,5,14,15) -176.1431 -DE/DX = 0.0 ! ! D26 D(18,5,14,16) 63.6314 -DE/DX = 0.0 ! ! D27 D(18,5,14,17) -56.5957 -DE/DX = 0.0 ! ! D28 D(2,5,18,19) 64.5262 -DE/DX = 0.0 ! ! D29 D(6,5,18,19) -58.1135 -DE/DX = 0.0 ! ! D30 D(14,5,18,19) -176.582 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -123.0827 -DE/DX = 0.0 ! ! D32 D(5,6,9,21) 85.1963 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) -2.0714 -DE/DX = 0.0 ! ! D34 D(7,6,9,21) -153.7924 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 114.8042 -DE/DX = 0.0 ! ! D36 D(8,6,9,21) -36.9168 -DE/DX = 0.0 ! ! D37 D(6,9,10,11) 38.8968 -DE/DX = 0.0 ! ! D38 D(6,9,10,12) -81.2692 -DE/DX = 0.0 ! ! D39 D(6,9,10,13) 158.3725 -DE/DX = 0.0 ! ! D40 D(21,9,10,11) -170.4685 -DE/DX = 0.0 ! ! D41 D(21,9,10,12) 69.3655 -DE/DX = 0.0 ! ! D42 D(21,9,10,13) -50.9929 -DE/DX = 0.0 ! ! D43 D(6,9,21,22) -173.9861 -DE/DX = 0.0 ! ! D44 D(10,9,21,22) 32.1805 -DE/DX = 0.0 ! ! D45 D(5,18,19,20) 92.5912 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.287025 0.347469 -1.562918 2 6 0 2.221276 -0.525792 -0.916545 3 1 0 2.155238 -1.417276 -1.541810 4 1 0 3.131098 -0.586110 -0.320140 5 6 0 1.004213 -0.422190 -0.008233 6 6 0 -0.293396 -0.401454 -0.852054 7 1 0 -0.403185 -1.387666 -1.305750 8 1 0 -0.157664 0.310929 -1.672400 9 6 0 -1.526013 -0.060787 -0.096304 10 6 0 -2.727044 -0.930732 -0.030101 11 1 0 -2.433816 -1.976872 0.042622 12 1 0 -3.367672 -0.823449 -0.917619 13 1 0 -3.344193 -0.700953 0.843675 14 6 0 0.971127 -1.552677 1.009836 15 1 0 0.969347 -2.513839 0.495644 16 1 0 0.078364 -1.483019 1.630986 17 1 0 1.848497 -1.506545 1.653676 18 8 0 1.096402 0.740169 0.821822 19 8 0 1.059263 1.917105 0.024686 20 1 0 0.110302 2.110193 0.035618 21 8 0 -1.729012 1.299941 0.012370 22 1 0 -2.478383 1.474773 0.583030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088442 0.000000 3 H 1.769786 1.090899 0.000000 4 H 1.768764 1.089548 1.770767 0.000000 5 C 2.157551 1.522171 2.160303 2.155874 0.000000 6 C 2.779350 2.518570 2.739246 3.470474 1.547984 7 H 3.211551 2.789642 2.569461 3.755672 2.143936 8 H 2.447412 2.632636 2.890202 3.667321 2.157979 9 C 4.105714 3.864091 4.181048 4.691988 2.557424 10 C 5.396685 5.043374 5.134069 5.875433 3.765816 11 H 5.501514 4.969458 4.887022 5.747528 3.773548 12 H 5.810599 5.596869 5.589703 6.530492 4.483456 13 H 6.213010 5.839820 6.037168 6.580049 4.439831 14 C 3.458497 2.515613 2.816265 2.714509 1.521696 15 H 3.763116 2.741156 2.600001 3.009121 2.151768 16 H 4.293005 3.463852 3.792672 3.732361 2.160924 17 H 3.738469 2.776126 3.211415 2.527491 2.156521 18 O 2.694212 2.426916 3.370825 2.683856 1.431282 19 O 2.547870 2.864252 3.843588 3.267643 2.340175 20 H 3.225001 3.508738 4.371851 4.064704 2.685882 21 O 4.417837 4.449827 4.988602 5.223832 3.230585 22 H 5.346496 5.323324 5.860831 6.043942 4.009556 6 7 8 9 10 6 C 0.000000 7 H 1.091103 0.000000 8 H 1.094934 1.754975 0.000000 9 C 1.485449 2.117572 2.120054 0.000000 10 C 2.622667 2.690054 3.292503 1.484474 0.000000 11 H 2.804244 2.507734 3.654614 2.124803 1.088890 12 H 3.103796 3.042560 3.487213 2.155904 1.099819 13 H 3.503221 3.706903 4.184316 2.144563 1.094146 14 C 2.528036 2.697758 3.455660 3.112072 3.891626 15 H 2.805883 2.529255 3.734955 3.548900 4.055359 16 H 2.733766 2.977482 3.766473 2.753234 3.306742 17 H 3.476724 3.720538 4.288435 4.066935 4.909403 18 O 2.456970 3.361994 2.824547 2.891634 4.258687 19 O 2.823841 3.851017 2.634543 3.257353 4.738069 20 H 2.694310 3.781264 2.495292 2.721779 4.159576 21 O 2.388089 3.273910 2.507135 1.380072 2.444130 22 H 3.217742 4.008428 3.439074 1.930401 2.494838 11 12 13 14 15 11 H 0.000000 12 H 1.767636 0.000000 13 H 1.760239 1.765705 0.000000 14 C 3.564980 4.803336 4.401708 0.000000 15 H 3.474921 4.864613 4.691941 1.090060 0.000000 16 H 3.012945 4.336541 3.597969 1.089819 1.773540 17 H 4.599446 5.855476 5.316870 1.089236 1.768780 18 O 4.522378 5.039694 4.668639 2.303950 3.272782 19 O 5.231155 5.291156 5.188005 3.608001 4.456810 20 H 4.814217 4.648787 4.526481 3.886738 4.725595 21 O 3.351890 2.838815 2.702490 4.052544 4.696766 22 H 3.493978 2.885240 2.356129 4.609418 5.272903 16 17 18 19 20 16 H 0.000000 17 H 1.770435 0.000000 18 O 2.575599 2.511046 0.000000 19 O 3.886284 3.872709 1.421964 0.000000 20 H 3.931588 4.326687 1.862115 0.968468 0.000000 21 O 3.692071 4.834130 2.991909 2.855788 2.010007 22 H 4.047678 5.362502 3.657287 3.608649 2.721160 21 22 21 O 0.000000 22 H 0.958006 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.301112 0.362942 1.536731 2 6 0 -2.229462 -0.519609 0.903741 3 1 0 -2.165125 -1.401602 1.542497 4 1 0 -3.135540 -0.590909 0.302865 5 6 0 -1.007203 -0.426512 0.001288 6 6 0 0.285259 -0.390206 0.852451 7 1 0 0.394596 -1.369345 1.321322 8 1 0 0.142953 0.333886 1.661351 9 6 0 1.521607 -0.057780 0.099128 10 6 0 2.725020 -0.925725 0.052971 11 1 0 2.434651 -1.973525 -0.006033 12 1 0 3.360051 -0.803812 0.942620 13 1 0 3.346879 -0.707394 -0.820401 14 6 0 -0.965386 -1.571825 -0.999745 15 1 0 -0.964477 -2.525284 -0.471402 16 1 0 -0.069068 -1.509206 -1.616510 17 1 0 -1.838973 -1.537310 -1.649429 18 8 0 -1.097084 0.723239 -0.846393 19 8 0 -1.067457 1.911904 -0.066532 20 1 0 -0.118896 2.107084 -0.074645 21 8 0 1.722112 1.301677 -0.028430 22 1 0 2.474494 1.469861 -0.597123 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2263595 1.2502540 0.9848361 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.29514 -19.29371 -19.28509 -10.34410 -10.34307 Alpha occ. eigenvalues -- -10.29503 -10.28823 -10.27364 -10.26618 -1.21765 Alpha occ. eigenvalues -- -1.17225 -1.00499 -0.89933 -0.86000 -0.80605 Alpha occ. eigenvalues -- -0.78956 -0.70780 -0.66090 -0.60339 -0.59876 Alpha occ. eigenvalues -- -0.57386 -0.55575 -0.54821 -0.52273 -0.51394 Alpha occ. eigenvalues -- -0.49487 -0.47949 -0.47484 -0.46862 -0.46290 Alpha occ. eigenvalues -- -0.45728 -0.44094 -0.42020 -0.41347 -0.36214 Alpha occ. eigenvalues -- -0.34585 -0.24698 Alpha virt. eigenvalues -- 0.02207 0.03434 0.03662 0.03952 0.05094 Alpha virt. eigenvalues -- 0.05142 0.05515 0.05916 0.06420 0.07592 Alpha virt. eigenvalues -- 0.07669 0.08012 0.08263 0.09593 0.10708 Alpha virt. eigenvalues -- 0.11302 0.11493 0.11735 0.12117 0.12401 Alpha virt. eigenvalues -- 0.12787 0.13295 0.13554 0.14154 0.14180 Alpha virt. eigenvalues -- 0.14623 0.15180 0.15473 0.15900 0.16909 Alpha virt. eigenvalues -- 0.17309 0.17497 0.17744 0.18180 0.18837 Alpha virt. eigenvalues -- 0.19504 0.20026 0.20581 0.21316 0.21508 Alpha virt. eigenvalues -- 0.22232 0.22780 0.23492 0.23718 0.24149 Alpha virt. eigenvalues -- 0.24407 0.24800 0.25577 0.25875 0.26528 Alpha virt. eigenvalues -- 0.27124 0.27684 0.27892 0.28183 0.28859 Alpha virt. eigenvalues -- 0.29140 0.29636 0.30585 0.31204 0.31444 Alpha virt. eigenvalues -- 0.31891 0.32544 0.33250 0.33503 0.34176 Alpha virt. eigenvalues -- 0.34422 0.34842 0.35556 0.35783 0.36410 Alpha virt. eigenvalues -- 0.36634 0.37228 0.37629 0.37691 0.37790 Alpha virt. eigenvalues -- 0.38586 0.38736 0.39145 0.39733 0.39999 Alpha virt. eigenvalues -- 0.40509 0.41032 0.41212 0.41809 0.41905 Alpha virt. eigenvalues -- 0.42105 0.43392 0.43948 0.44095 0.44484 Alpha virt. eigenvalues -- 0.44862 0.45223 0.45673 0.46233 0.46396 Alpha virt. eigenvalues -- 0.47095 0.47533 0.48037 0.48856 0.48888 Alpha virt. eigenvalues -- 0.49174 0.49425 0.49897 0.50838 0.51124 Alpha virt. eigenvalues -- 0.51677 0.52030 0.52297 0.52666 0.53142 Alpha virt. eigenvalues -- 0.53365 0.53929 0.55154 0.55541 0.56001 Alpha virt. eigenvalues -- 0.56253 0.56733 0.57430 0.57675 0.58458 Alpha virt. eigenvalues -- 0.59507 0.60125 0.61067 0.61571 0.61616 Alpha virt. eigenvalues -- 0.62497 0.62564 0.63141 0.63829 0.64439 Alpha virt. eigenvalues -- 0.65490 0.66267 0.66291 0.67273 0.67857 Alpha virt. eigenvalues -- 0.68872 0.69697 0.70265 0.71513 0.71611 Alpha virt. eigenvalues -- 0.72052 0.72836 0.73340 0.73810 0.75449 Alpha virt. eigenvalues -- 0.75928 0.76439 0.77200 0.77743 0.77995 Alpha virt. eigenvalues -- 0.79002 0.79074 0.79287 0.80366 0.81466 Alpha virt. eigenvalues -- 0.81831 0.82378 0.82731 0.83426 0.83753 Alpha virt. eigenvalues -- 0.84709 0.84793 0.85798 0.86182 0.86813 Alpha virt. eigenvalues -- 0.87185 0.87955 0.88400 0.88894 0.89964 Alpha virt. eigenvalues -- 0.90518 0.90865 0.91385 0.91695 0.92772 Alpha virt. eigenvalues -- 0.93266 0.93526 0.94327 0.94719 0.95308 Alpha virt. eigenvalues -- 0.95793 0.96246 0.96877 0.97487 0.97939 Alpha virt. eigenvalues -- 0.98821 0.99207 0.99840 1.00429 1.01316 Alpha virt. eigenvalues -- 1.02163 1.02966 1.03374 1.04121 1.04339 Alpha virt. eigenvalues -- 1.05072 1.05616 1.07262 1.07778 1.08180 Alpha virt. eigenvalues -- 1.08664 1.08880 1.09696 1.10582 1.11383 Alpha virt. eigenvalues -- 1.11731 1.11944 1.12977 1.13714 1.14358 Alpha virt. eigenvalues -- 1.14591 1.15353 1.16013 1.16729 1.17430 Alpha virt. eigenvalues -- 1.17921 1.18223 1.19575 1.20070 1.20792 Alpha virt. eigenvalues -- 1.21040 1.21914 1.22265 1.22778 1.23943 Alpha virt. eigenvalues -- 1.24362 1.24835 1.26011 1.26381 1.26803 Alpha virt. eigenvalues -- 1.27752 1.28956 1.29654 1.29865 1.30754 Alpha virt. eigenvalues -- 1.32401 1.32807 1.33298 1.33486 1.34386 Alpha virt. eigenvalues -- 1.35362 1.36093 1.37128 1.37231 1.38845 Alpha virt. eigenvalues -- 1.39491 1.41084 1.41834 1.42063 1.42708 Alpha virt. eigenvalues -- 1.43521 1.44595 1.45007 1.45837 1.46705 Alpha virt. eigenvalues -- 1.46996 1.47599 1.48553 1.49130 1.49441 Alpha virt. eigenvalues -- 1.50739 1.51099 1.51624 1.51742 1.52438 Alpha virt. eigenvalues -- 1.54493 1.55494 1.55846 1.56680 1.57023 Alpha virt. eigenvalues -- 1.57630 1.57994 1.58464 1.59072 1.59580 Alpha virt. eigenvalues -- 1.60380 1.61143 1.61600 1.61836 1.62773 Alpha virt. eigenvalues -- 1.63822 1.63927 1.64886 1.65189 1.66123 Alpha virt. eigenvalues -- 1.66271 1.66732 1.67367 1.68265 1.69202 Alpha virt. eigenvalues -- 1.69600 1.70355 1.71129 1.71986 1.72075 Alpha virt. eigenvalues -- 1.73892 1.74757 1.75081 1.75941 1.76225 Alpha virt. eigenvalues -- 1.77429 1.78180 1.78652 1.80272 1.81169 Alpha virt. eigenvalues -- 1.81315 1.82497 1.82635 1.83036 1.84010 Alpha virt. eigenvalues -- 1.84427 1.85097 1.87529 1.88062 1.88673 Alpha virt. eigenvalues -- 1.89750 1.90155 1.90694 1.91240 1.92962 Alpha virt. eigenvalues -- 1.93135 1.93514 1.94533 1.95304 1.96080 Alpha virt. eigenvalues -- 1.96543 1.99097 2.00219 2.00725 2.02066 Alpha virt. eigenvalues -- 2.02462 2.02956 2.04196 2.05221 2.06619 Alpha virt. eigenvalues -- 2.07574 2.07746 2.08237 2.09976 2.10680 Alpha virt. eigenvalues -- 2.11087 2.11701 2.12728 2.13698 2.14542 Alpha virt. eigenvalues -- 2.14820 2.16829 2.17817 2.18851 2.19249 Alpha virt. eigenvalues -- 2.20920 2.22374 2.23189 2.24049 2.24922 Alpha virt. eigenvalues -- 2.25206 2.26503 2.28000 2.29100 2.30995 Alpha virt. eigenvalues -- 2.31656 2.32393 2.34375 2.36828 2.37699 Alpha virt. eigenvalues -- 2.38421 2.40183 2.41193 2.42647 2.43667 Alpha virt. eigenvalues -- 2.44829 2.45730 2.47676 2.48076 2.50488 Alpha virt. eigenvalues -- 2.52161 2.53327 2.55316 2.58159 2.59921 Alpha virt. eigenvalues -- 2.60187 2.60516 2.64360 2.64738 2.67540 Alpha virt. eigenvalues -- 2.69261 2.70972 2.72426 2.73383 2.75038 Alpha virt. eigenvalues -- 2.76882 2.79065 2.80970 2.82085 2.83409 Alpha virt. eigenvalues -- 2.85927 2.86513 2.88231 2.89253 2.92855 Alpha virt. eigenvalues -- 2.94697 2.97372 3.00351 3.02350 3.03707 Alpha virt. eigenvalues -- 3.04796 3.05049 3.06881 3.08176 3.09555 Alpha virt. eigenvalues -- 3.11929 3.13653 3.15436 3.18644 3.21390 Alpha virt. eigenvalues -- 3.22852 3.23976 3.26587 3.27164 3.28581 Alpha virt. eigenvalues -- 3.29477 3.30745 3.31968 3.35190 3.35871 Alpha virt. eigenvalues -- 3.38074 3.38853 3.39804 3.40984 3.42989 Alpha virt. eigenvalues -- 3.43790 3.45023 3.45429 3.47011 3.47868 Alpha virt. eigenvalues -- 3.50037 3.50636 3.51474 3.52778 3.54224 Alpha virt. eigenvalues -- 3.54634 3.54727 3.56882 3.58378 3.59128 Alpha virt. eigenvalues -- 3.60774 3.61584 3.61925 3.63143 3.63905 Alpha virt. eigenvalues -- 3.65310 3.66112 3.68124 3.68689 3.69764 Alpha virt. eigenvalues -- 3.70170 3.70727 3.71384 3.73368 3.73890 Alpha virt. eigenvalues -- 3.75752 3.76328 3.78008 3.79030 3.80696 Alpha virt. eigenvalues -- 3.80941 3.81348 3.82156 3.82416 3.84350 Alpha virt. eigenvalues -- 3.86422 3.87335 3.88045 3.89365 3.91549 Alpha virt. eigenvalues -- 3.92584 3.93113 3.94906 3.95993 3.96980 Alpha virt. eigenvalues -- 3.97165 3.98967 3.99141 4.01633 4.02686 Alpha virt. eigenvalues -- 4.03256 4.04363 4.05291 4.05377 4.07349 Alpha virt. eigenvalues -- 4.08018 4.08952 4.10581 4.11217 4.12483 Alpha virt. eigenvalues -- 4.14789 4.16881 4.17334 4.18415 4.18986 Alpha virt. eigenvalues -- 4.20650 4.21857 4.23291 4.24043 4.24544 Alpha virt. eigenvalues -- 4.26098 4.27607 4.28814 4.30297 4.31661 Alpha virt. eigenvalues -- 4.33794 4.34493 4.36262 4.39238 4.39654 Alpha virt. eigenvalues -- 4.40930 4.41527 4.43569 4.44440 4.46959 Alpha virt. eigenvalues -- 4.48560 4.48915 4.50220 4.52605 4.54430 Alpha virt. eigenvalues -- 4.55125 4.56901 4.57408 4.58030 4.59221 Alpha virt. eigenvalues -- 4.59930 4.62089 4.63468 4.64701 4.64949 Alpha virt. eigenvalues -- 4.65768 4.67178 4.68177 4.69857 4.70822 Alpha virt. eigenvalues -- 4.73619 4.74406 4.74809 4.75897 4.77188 Alpha virt. eigenvalues -- 4.78323 4.80857 4.82098 4.83162 4.83586 Alpha virt. eigenvalues -- 4.85721 4.87476 4.89234 4.92248 4.93300 Alpha virt. eigenvalues -- 4.95713 4.97453 4.99021 4.99804 5.00392 Alpha virt. eigenvalues -- 5.02319 5.02863 5.04532 5.05822 5.07691 Alpha virt. eigenvalues -- 5.08771 5.09502 5.11048 5.13195 5.14217 Alpha virt. eigenvalues -- 5.16796 5.18745 5.19054 5.19937 5.22149 Alpha virt. eigenvalues -- 5.23416 5.24059 5.25928 5.26519 5.27826 Alpha virt. eigenvalues -- 5.29516 5.31631 5.32540 5.33792 5.34706 Alpha virt. eigenvalues -- 5.37468 5.37812 5.39506 5.41590 5.42003 Alpha virt. eigenvalues -- 5.44496 5.45809 5.47650 5.49478 5.52016 Alpha virt. eigenvalues -- 5.53915 5.55557 5.57077 5.60947 5.61898 Alpha virt. eigenvalues -- 5.63411 5.67497 5.70941 5.72436 5.76708 Alpha virt. eigenvalues -- 5.80086 5.84311 5.86534 5.88668 5.88855 Alpha virt. eigenvalues -- 5.92340 5.94178 5.95436 5.97218 5.98548 Alpha virt. eigenvalues -- 6.02005 6.03146 6.07166 6.09902 6.11369 Alpha virt. eigenvalues -- 6.15281 6.24259 6.31604 6.39528 6.40559 Alpha virt. eigenvalues -- 6.47362 6.52095 6.52881 6.54935 6.57619 Alpha virt. eigenvalues -- 6.61100 6.62059 6.64237 6.68058 6.69555 Alpha virt. eigenvalues -- 6.71765 6.72809 6.76737 6.80416 6.83206 Alpha virt. eigenvalues -- 6.84026 6.89148 6.95773 6.99600 7.01444 Alpha virt. eigenvalues -- 7.03288 7.06959 7.08652 7.11291 7.13102 Alpha virt. eigenvalues -- 7.16431 7.18602 7.25327 7.27572 7.30104 Alpha virt. eigenvalues -- 7.33012 7.37777 7.50841 7.53945 7.63428 Alpha virt. eigenvalues -- 7.75491 7.79695 7.87866 7.91882 8.24934 Alpha virt. eigenvalues -- 8.33723 8.48335 15.42963 15.80655 15.88880 Alpha virt. eigenvalues -- 16.43628 17.62038 17.88732 18.11763 18.75080 Alpha virt. eigenvalues -- 19.82663 Beta occ. eigenvalues -- -19.29372 -19.29223 -19.28505 -10.34320 -10.33169 Beta occ. eigenvalues -- -10.29559 -10.28896 -10.27356 -10.26618 -1.21744 Beta occ. eigenvalues -- -1.16245 -1.00440 -0.89111 -0.85271 -0.80340 Beta occ. eigenvalues -- -0.78914 -0.69767 -0.65952 -0.59710 -0.58965 Beta occ. eigenvalues -- -0.56561 -0.55206 -0.54280 -0.51404 -0.50798 Beta occ. eigenvalues -- -0.49184 -0.47542 -0.46814 -0.46650 -0.46013 Beta occ. eigenvalues -- -0.45340 -0.43426 -0.41426 -0.41034 -0.36135 Beta occ. eigenvalues -- -0.34501 Beta virt. eigenvalues -- 0.02434 0.03414 0.03771 0.04190 0.04437 Beta virt. eigenvalues -- 0.05334 0.05787 0.05859 0.06228 0.06792 Beta virt. eigenvalues -- 0.07830 0.07950 0.08291 0.08563 0.09795 Beta virt. eigenvalues -- 0.10949 0.11450 0.11821 0.11954 0.12353 Beta virt. eigenvalues -- 0.12738 0.13013 0.13466 0.13775 0.14353 Beta virt. eigenvalues -- 0.14394 0.14939 0.15479 0.15654 0.16129 Beta virt. eigenvalues -- 0.17162 0.17399 0.17800 0.17962 0.18383 Beta virt. eigenvalues -- 0.19136 0.19782 0.20356 0.20838 0.21605 Beta virt. eigenvalues -- 0.21864 0.22563 0.23004 0.23780 0.24283 Beta virt. eigenvalues -- 0.24399 0.24610 0.25042 0.25822 0.26032 Beta virt. eigenvalues -- 0.26635 0.27364 0.27931 0.28161 0.28437 Beta virt. eigenvalues -- 0.29072 0.29351 0.29821 0.30726 0.31453 Beta virt. eigenvalues -- 0.31659 0.32330 0.32761 0.33422 0.33873 Beta virt. eigenvalues -- 0.34389 0.34710 0.35099 0.35736 0.35969 Beta virt. eigenvalues -- 0.36632 0.36788 0.37521 0.37753 0.37811 Beta virt. eigenvalues -- 0.37987 0.38868 0.39033 0.39308 0.40096 Beta virt. eigenvalues -- 0.40311 0.40665 0.41209 0.41484 0.41961 Beta virt. eigenvalues -- 0.42173 0.42358 0.43689 0.44048 0.44266 Beta virt. eigenvalues -- 0.44692 0.45060 0.45527 0.46032 0.46373 Beta virt. eigenvalues -- 0.46612 0.47210 0.47782 0.48189 0.48961 Beta virt. eigenvalues -- 0.49074 0.49374 0.49620 0.49986 0.50942 Beta virt. eigenvalues -- 0.51259 0.51824 0.52115 0.52370 0.52807 Beta virt. eigenvalues -- 0.53222 0.53508 0.54077 0.55227 0.55632 Beta virt. eigenvalues -- 0.56162 0.56445 0.56953 0.57573 0.57846 Beta virt. eigenvalues -- 0.58566 0.59639 0.60361 0.61088 0.61656 Beta virt. eigenvalues -- 0.61731 0.62586 0.62756 0.63278 0.63891 Beta virt. eigenvalues -- 0.64557 0.65732 0.66401 0.66486 0.67372 Beta virt. eigenvalues -- 0.67914 0.68908 0.69825 0.70487 0.71512 Beta virt. eigenvalues -- 0.71792 0.72172 0.72914 0.73486 0.73848 Beta virt. eigenvalues -- 0.75563 0.76031 0.76530 0.77236 0.77924 Beta virt. eigenvalues -- 0.78162 0.79030 0.79201 0.79458 0.80459 Beta virt. eigenvalues -- 0.81626 0.81932 0.82451 0.82805 0.83513 Beta virt. eigenvalues -- 0.84008 0.84788 0.84865 0.85868 0.86366 Beta virt. eigenvalues -- 0.86902 0.87543 0.88032 0.88441 0.89019 Beta virt. eigenvalues -- 0.90096 0.90616 0.90954 0.91458 0.91792 Beta virt. eigenvalues -- 0.92868 0.93368 0.93511 0.94444 0.94731 Beta virt. eigenvalues -- 0.95391 0.95856 0.96416 0.96940 0.97580 Beta virt. eigenvalues -- 0.98182 0.98856 0.99293 0.99892 1.00489 Beta virt. eigenvalues -- 1.01463 1.02295 1.03019 1.03389 1.04272 Beta virt. eigenvalues -- 1.04437 1.05244 1.05672 1.07360 1.07860 Beta virt. eigenvalues -- 1.08338 1.08813 1.08932 1.09786 1.10634 Beta virt. eigenvalues -- 1.11489 1.11857 1.12108 1.13055 1.13683 Beta virt. eigenvalues -- 1.14526 1.14695 1.15412 1.16096 1.16818 Beta virt. eigenvalues -- 1.17556 1.17981 1.18267 1.19695 1.20089 Beta virt. eigenvalues -- 1.20883 1.21085 1.21982 1.22289 1.22891 Beta virt. eigenvalues -- 1.23989 1.24515 1.24848 1.26036 1.26508 Beta virt. eigenvalues -- 1.26861 1.27792 1.29046 1.29711 1.29940 Beta virt. eigenvalues -- 1.30787 1.32475 1.32942 1.33426 1.33517 Beta virt. eigenvalues -- 1.34615 1.35426 1.36143 1.37224 1.37336 Beta virt. eigenvalues -- 1.38982 1.39584 1.41157 1.41875 1.42056 Beta virt. eigenvalues -- 1.42745 1.43674 1.44710 1.45059 1.45984 Beta virt. eigenvalues -- 1.46803 1.47091 1.47687 1.48634 1.49244 Beta virt. eigenvalues -- 1.49661 1.50856 1.51215 1.51770 1.51935 Beta virt. eigenvalues -- 1.52503 1.54664 1.55720 1.55939 1.56966 Beta virt. eigenvalues -- 1.57165 1.57781 1.58115 1.58569 1.59179 Beta virt. eigenvalues -- 1.59694 1.60509 1.61231 1.61654 1.61998 Beta virt. eigenvalues -- 1.62873 1.63994 1.64106 1.64924 1.65325 Beta virt. eigenvalues -- 1.66308 1.66374 1.66936 1.67482 1.68435 Beta virt. eigenvalues -- 1.69306 1.69652 1.70423 1.71229 1.72147 Beta virt. eigenvalues -- 1.72267 1.73979 1.74832 1.75186 1.76088 Beta virt. eigenvalues -- 1.76509 1.77772 1.78329 1.78742 1.80352 Beta virt. eigenvalues -- 1.81315 1.81458 1.82581 1.82715 1.83150 Beta virt. eigenvalues -- 1.84284 1.84485 1.85242 1.87646 1.88225 Beta virt. eigenvalues -- 1.88738 1.89844 1.90404 1.90914 1.91395 Beta virt. eigenvalues -- 1.93204 1.93303 1.93680 1.94714 1.95432 Beta virt. eigenvalues -- 1.96212 1.96698 1.99298 2.00361 2.00857 Beta virt. eigenvalues -- 2.02156 2.02528 2.03054 2.04253 2.05274 Beta virt. eigenvalues -- 2.06740 2.07669 2.07807 2.08426 2.10138 Beta virt. eigenvalues -- 2.10755 2.11208 2.11824 2.12835 2.13859 Beta virt. eigenvalues -- 2.14649 2.14942 2.16969 2.17971 2.19017 Beta virt. eigenvalues -- 2.19421 2.21064 2.22519 2.23289 2.24147 Beta virt. eigenvalues -- 2.25154 2.25289 2.26622 2.28138 2.29253 Beta virt. eigenvalues -- 2.31121 2.31943 2.32414 2.34466 2.37030 Beta virt. eigenvalues -- 2.37873 2.38525 2.40298 2.41368 2.42762 Beta virt. eigenvalues -- 2.43794 2.45032 2.45845 2.47883 2.48339 Beta virt. eigenvalues -- 2.50563 2.52513 2.53597 2.55563 2.58356 Beta virt. eigenvalues -- 2.60126 2.60311 2.60673 2.64600 2.64951 Beta virt. eigenvalues -- 2.67789 2.69695 2.71116 2.72630 2.73690 Beta virt. eigenvalues -- 2.75135 2.77021 2.79158 2.81045 2.82231 Beta virt. eigenvalues -- 2.83692 2.86132 2.87024 2.88419 2.89448 Beta virt. eigenvalues -- 2.93106 2.94880 2.97777 3.00585 3.03105 Beta virt. eigenvalues -- 3.04030 3.05277 3.05498 3.07016 3.08369 Beta virt. eigenvalues -- 3.09860 3.12738 3.13788 3.16244 3.18928 Beta virt. eigenvalues -- 3.21894 3.23197 3.24278 3.26876 3.27333 Beta virt. eigenvalues -- 3.29579 3.30075 3.31327 3.32117 3.35362 Beta virt. eigenvalues -- 3.36062 3.38309 3.39356 3.40176 3.41438 Beta virt. eigenvalues -- 3.43190 3.44240 3.45382 3.45714 3.47541 Beta virt. eigenvalues -- 3.48281 3.50357 3.50824 3.51864 3.52973 Beta virt. eigenvalues -- 3.54377 3.54932 3.55297 3.57221 3.58605 Beta virt. eigenvalues -- 3.59628 3.61145 3.61655 3.62331 3.63376 Beta virt. eigenvalues -- 3.64325 3.66118 3.66438 3.68387 3.69158 Beta virt. eigenvalues -- 3.70377 3.70454 3.71229 3.71577 3.73916 Beta virt. eigenvalues -- 3.74313 3.76268 3.77183 3.78295 3.79595 Beta virt. eigenvalues -- 3.81092 3.81396 3.81811 3.82357 3.83136 Beta virt. eigenvalues -- 3.84675 3.87470 3.87743 3.88346 3.89927 Beta virt. eigenvalues -- 3.91851 3.92879 3.93360 3.95131 3.96569 Beta virt. eigenvalues -- 3.97248 3.97845 3.99290 3.99377 4.02059 Beta virt. eigenvalues -- 4.02901 4.03652 4.04628 4.05420 4.05888 Beta virt. eigenvalues -- 4.07486 4.08383 4.09396 4.11116 4.11408 Beta virt. eigenvalues -- 4.12985 4.15240 4.17126 4.17533 4.18810 Beta virt. eigenvalues -- 4.19167 4.20966 4.22168 4.23508 4.24304 Beta virt. eigenvalues -- 4.24996 4.26290 4.27982 4.29007 4.30609 Beta virt. eigenvalues -- 4.32093 4.34176 4.34827 4.36760 4.39537 Beta virt. eigenvalues -- 4.39976 4.41204 4.42009 4.43798 4.44734 Beta virt. eigenvalues -- 4.47180 4.48849 4.49180 4.50414 4.52861 Beta virt. eigenvalues -- 4.54585 4.55450 4.57142 4.57908 4.58450 Beta virt. eigenvalues -- 4.59362 4.60268 4.62340 4.63723 4.64906 Beta virt. eigenvalues -- 4.65196 4.65858 4.67449 4.68382 4.70093 Beta virt. eigenvalues -- 4.71260 4.73797 4.74609 4.75098 4.76119 Beta virt. eigenvalues -- 4.77317 4.78455 4.81061 4.82239 4.83318 Beta virt. eigenvalues -- 4.83743 4.85893 4.87657 4.89399 4.92336 Beta virt. eigenvalues -- 4.93480 4.95990 4.97558 4.99245 5.00040 Beta virt. eigenvalues -- 5.00669 5.02566 5.03045 5.04760 5.06061 Beta virt. eigenvalues -- 5.07826 5.08937 5.09760 5.11261 5.13310 Beta virt. eigenvalues -- 5.14312 5.17026 5.18844 5.19189 5.20104 Beta virt. eigenvalues -- 5.22431 5.23659 5.24260 5.26097 5.26707 Beta virt. eigenvalues -- 5.28082 5.29811 5.31762 5.32691 5.33909 Beta virt. eigenvalues -- 5.34867 5.37667 5.38019 5.39689 5.41728 Beta virt. eigenvalues -- 5.42150 5.44573 5.46096 5.47890 5.49583 Beta virt. eigenvalues -- 5.52131 5.54090 5.55690 5.57357 5.61033 Beta virt. eigenvalues -- 5.62071 5.63575 5.67626 5.71110 5.72633 Beta virt. eigenvalues -- 5.77071 5.80393 5.84467 5.86598 5.88778 Beta virt. eigenvalues -- 5.88996 5.92436 5.94431 5.95562 5.97266 Beta virt. eigenvalues -- 5.98718 6.02317 6.03397 6.07218 6.09938 Beta virt. eigenvalues -- 6.11626 6.15403 6.24300 6.31746 6.39983 Beta virt. eigenvalues -- 6.40633 6.47407 6.52366 6.52923 6.55003 Beta virt. eigenvalues -- 6.57684 6.61164 6.62519 6.64441 6.68125 Beta virt. eigenvalues -- 6.69712 6.71901 6.73207 6.76837 6.80630 Beta virt. eigenvalues -- 6.83245 6.84161 6.89224 6.96335 6.99824 Beta virt. eigenvalues -- 7.01603 7.03418 7.07003 7.08707 7.11436 Beta virt. eigenvalues -- 7.13360 7.17256 7.18635 7.25726 7.27826 Beta virt. eigenvalues -- 7.30472 7.33682 7.38028 7.50909 7.53954 Beta virt. eigenvalues -- 7.63674 7.75502 7.79704 7.88007 7.92067 Beta virt. eigenvalues -- 8.25200 8.33753 8.48342 15.43739 15.80824 Beta virt. eigenvalues -- 15.88932 16.44747 17.62158 17.88795 18.11781 Beta virt. eigenvalues -- 18.75273 19.82877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.365009 0.462533 0.001301 0.001436 -0.102143 -0.032088 2 C 0.462533 7.002095 0.407154 0.458726 -0.719812 0.100431 3 H 0.001301 0.407154 0.395054 -0.015858 0.006711 -0.012877 4 H 0.001436 0.458726 -0.015858 0.406152 -0.029164 -0.007984 5 C -0.102143 -0.719812 0.006711 -0.029164 6.694848 -0.295957 6 C -0.032088 0.100431 -0.012877 -0.007984 -0.295957 6.447605 7 H 0.002709 0.004922 -0.010775 0.001522 0.002114 0.325258 8 H -0.016333 -0.079797 -0.005130 -0.003414 -0.062095 0.438057 9 C -0.002406 -0.056115 0.000354 0.007900 0.203193 -0.511842 10 C 0.000350 0.011416 0.000077 0.000886 -0.114857 0.030702 11 H -0.000174 -0.000628 -0.000209 0.000219 0.003213 0.005393 12 H 0.000009 0.000433 -0.000205 0.000228 -0.002091 -0.030555 13 H 0.000069 0.000982 0.000020 -0.000013 -0.011365 0.011311 14 C 0.014410 -0.090109 -0.015310 -0.029349 -0.779511 -0.049714 15 H 0.001425 -0.014040 -0.002937 -0.006498 -0.030196 0.001526 16 H 0.002196 0.015237 0.001719 0.001384 -0.103499 -0.042416 17 H -0.003322 -0.048863 -0.003230 -0.015520 -0.143153 0.016140 18 O 0.014844 0.000920 -0.008966 -0.017960 -0.564015 0.107939 19 O -0.000056 0.039166 0.002464 0.003504 -0.079001 -0.098743 20 H -0.001484 -0.002074 -0.002009 0.001389 -0.000268 0.025224 21 O -0.001535 0.010344 0.001433 -0.000796 0.040963 -0.065026 22 H 0.000409 -0.001380 -0.000160 0.000034 0.010556 0.008355 7 8 9 10 11 12 1 H 0.002709 -0.016333 -0.002406 0.000350 -0.000174 0.000009 2 C 0.004922 -0.079797 -0.056115 0.011416 -0.000628 0.000433 3 H -0.010775 -0.005130 0.000354 0.000077 -0.000209 -0.000205 4 H 0.001522 -0.003414 0.007900 0.000886 0.000219 0.000228 5 C 0.002114 -0.062095 0.203193 -0.114857 0.003213 -0.002091 6 C 0.325258 0.438057 -0.511842 0.030702 0.005393 -0.030555 7 H 0.632284 -0.123413 -0.050780 0.018417 0.006043 -0.007659 8 H -0.123413 0.560167 -0.108675 -0.013716 -0.000752 0.003310 9 C -0.050780 -0.108675 6.959265 -0.434130 -0.028963 -0.020799 10 C 0.018417 -0.013716 -0.434130 6.254130 0.366094 0.417562 11 H 0.006043 -0.000752 -0.028963 0.366094 0.331851 -0.001457 12 H -0.007659 0.003310 -0.020799 0.417562 -0.001457 0.390100 13 H -0.000225 -0.002234 -0.085371 0.433274 0.016803 -0.007656 14 C 0.030023 0.025692 -0.135756 0.014579 0.000252 -0.001048 15 H -0.017405 0.008861 -0.015436 -0.001895 0.001376 -0.000214 16 H 0.002605 -0.003844 0.031237 0.004170 -0.002778 0.000077 17 H 0.002541 0.003318 -0.004462 0.001518 -0.000376 -0.000089 18 O -0.016431 0.006422 0.068677 0.010654 0.001179 -0.000050 19 O 0.011472 -0.003093 0.024698 -0.001619 -0.000268 -0.000104 20 H 0.005491 0.002345 -0.010460 -0.001075 -0.000608 -0.000044 21 O 0.016799 -0.014311 -0.244047 -0.028338 0.011163 -0.024993 22 H -0.002851 -0.007109 0.045699 -0.023307 -0.001946 0.008439 13 14 15 16 17 18 1 H 0.000069 0.014410 0.001425 0.002196 -0.003322 0.014844 2 C 0.000982 -0.090109 -0.014040 0.015237 -0.048863 0.000920 3 H 0.000020 -0.015310 -0.002937 0.001719 -0.003230 -0.008966 4 H -0.000013 -0.029349 -0.006498 0.001384 -0.015520 -0.017960 5 C -0.011365 -0.779511 -0.030196 -0.103499 -0.143153 -0.564015 6 C 0.011311 -0.049714 0.001526 -0.042416 0.016140 0.107939 7 H -0.000225 0.030023 -0.017405 0.002605 0.002541 -0.016431 8 H -0.002234 0.025692 0.008861 -0.003844 0.003318 0.006422 9 C -0.085371 -0.135756 -0.015436 0.031237 -0.004462 0.068677 10 C 0.433274 0.014579 -0.001895 0.004170 0.001518 0.010654 11 H 0.016803 0.000252 0.001376 -0.002778 -0.000376 0.001179 12 H -0.007656 -0.001048 -0.000214 0.000077 -0.000089 -0.000050 13 H 0.355970 0.001452 -0.000219 -0.000729 0.000194 0.001919 14 C 0.001452 6.878194 0.420557 0.385574 0.497406 0.116428 15 H -0.000219 0.420557 0.386735 -0.028466 0.009099 -0.000045 16 H -0.000729 0.385574 -0.028466 0.411106 0.000680 0.022914 17 H 0.000194 0.497406 0.009099 0.000680 0.414731 0.035397 18 O 0.001919 0.116428 -0.000045 0.022914 0.035397 9.025839 19 O 0.000117 0.006262 0.000497 -0.001436 -0.005168 -0.212235 20 H -0.000233 0.007599 -0.000114 0.000366 0.000120 0.016209 21 O -0.000107 0.006780 0.001150 -0.004848 0.000532 0.004452 22 H 0.006177 -0.004554 -0.000133 -0.000198 -0.000424 0.002269 19 20 21 22 1 H -0.000056 -0.001484 -0.001535 0.000409 2 C 0.039166 -0.002074 0.010344 -0.001380 3 H 0.002464 -0.002009 0.001433 -0.000160 4 H 0.003504 0.001389 -0.000796 0.000034 5 C -0.079001 -0.000268 0.040963 0.010556 6 C -0.098743 0.025224 -0.065026 0.008355 7 H 0.011472 0.005491 0.016799 -0.002851 8 H -0.003093 0.002345 -0.014311 -0.007109 9 C 0.024698 -0.010460 -0.244047 0.045699 10 C -0.001619 -0.001075 -0.028338 -0.023307 11 H -0.000268 -0.000608 0.011163 -0.001946 12 H -0.000104 -0.000044 -0.024993 0.008439 13 H 0.000117 -0.000233 -0.000107 0.006177 14 C 0.006262 0.007599 0.006780 -0.004554 15 H 0.000497 -0.000114 0.001150 -0.000133 16 H -0.001436 0.000366 -0.004848 -0.000198 17 H -0.005168 0.000120 0.000532 -0.000424 18 O -0.212235 0.016209 0.004452 0.002269 19 O 8.676245 0.165803 -0.042319 0.002713 20 H 0.165803 0.529258 0.005382 -0.011080 21 O -0.042319 0.005382 8.780517 0.111071 22 H 0.002713 -0.011080 0.111071 0.834855 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001252 -0.000658 0.000248 0.000391 -0.001261 0.000585 2 C -0.000658 0.024568 0.006494 -0.012464 -0.014360 0.014002 3 H 0.000248 0.006494 -0.002377 0.002239 -0.009313 0.001689 4 H 0.000391 -0.012464 0.002239 -0.006417 0.016727 -0.000784 5 C -0.001261 -0.014360 -0.009313 0.016727 0.051834 0.018875 6 C 0.000585 0.014002 0.001689 -0.000784 0.018875 -0.093736 7 H 0.000013 0.002330 -0.000932 0.000162 -0.013964 0.026321 8 H 0.000229 -0.010020 0.001704 -0.000904 0.028331 -0.034025 9 C -0.002396 -0.025793 -0.003395 0.003153 -0.010504 -0.049088 10 C 0.000438 0.001832 0.000616 -0.000677 0.000528 0.024209 11 H 0.000071 0.000399 0.000005 -0.000048 0.000349 0.007615 12 H -0.000143 -0.001065 -0.000023 0.000024 0.001720 -0.005985 13 H 0.000087 0.000526 0.000040 -0.000050 0.000088 0.004406 14 C 0.000457 0.008439 0.001028 -0.000166 -0.026332 0.004975 15 H -0.000027 0.000205 0.000167 0.000274 0.000120 -0.002529 16 H -0.000046 -0.002687 -0.000042 -0.000257 0.005130 -0.005306 17 H 0.000082 0.001800 -0.000148 0.000312 -0.007474 0.002584 18 O -0.000050 0.003449 0.000356 -0.000677 -0.010320 0.011939 19 O 0.000358 -0.000343 0.000145 -0.000633 0.001888 -0.000445 20 H -0.000033 -0.000421 -0.000011 0.000070 0.000463 -0.002256 21 O 0.000539 0.003714 0.000151 -0.000293 -0.007903 0.019243 22 H -0.000008 0.000363 0.000017 0.000018 -0.003194 0.004540 7 8 9 10 11 12 1 H 0.000013 0.000229 -0.002396 0.000438 0.000071 -0.000143 2 C 0.002330 -0.010020 -0.025793 0.001832 0.000399 -0.001065 3 H -0.000932 0.001704 -0.003395 0.000616 0.000005 -0.000023 4 H 0.000162 -0.000904 0.003153 -0.000677 -0.000048 0.000024 5 C -0.013964 0.028331 -0.010504 0.000528 0.000349 0.001720 6 C 0.026321 -0.034025 -0.049088 0.024209 0.007615 -0.005985 7 H 0.005930 0.003036 -0.053767 0.008118 -0.000658 0.000235 8 H 0.003036 -0.005274 0.071034 -0.006555 0.000586 0.000816 9 C -0.053767 0.071034 1.271034 -0.061773 -0.025231 0.019936 10 C 0.008118 -0.006555 -0.061773 -0.045702 0.006175 0.004982 11 H -0.000658 0.000586 -0.025231 0.006175 0.003078 -0.002678 12 H 0.000235 0.000816 0.019936 0.004982 -0.002678 0.040849 13 H 0.001483 -0.001532 -0.024250 0.009840 0.004582 -0.009848 14 C 0.002692 -0.002925 -0.026795 0.005809 0.001099 -0.001178 15 H 0.000561 -0.000015 0.003521 -0.000662 0.000073 0.000167 16 H -0.000894 0.000301 0.010888 -0.000095 -0.000622 0.000203 17 H 0.000124 0.000160 -0.002101 0.000609 0.000045 -0.000059 18 O 0.000723 0.000804 -0.020808 0.000736 -0.000089 -0.000094 19 O 0.000678 -0.002933 -0.000593 -0.000003 -0.000013 -0.000091 20 H 0.000167 -0.001134 0.004526 0.000025 0.000039 0.000002 21 O 0.002473 -0.005746 -0.132892 0.009424 0.001163 -0.000627 22 H -0.000025 0.000875 -0.026482 0.005923 0.000344 0.000114 13 14 15 16 17 18 1 H 0.000087 0.000457 -0.000027 -0.000046 0.000082 -0.000050 2 C 0.000526 0.008439 0.000205 -0.002687 0.001800 0.003449 3 H 0.000040 0.001028 0.000167 -0.000042 -0.000148 0.000356 4 H -0.000050 -0.000166 0.000274 -0.000257 0.000312 -0.000677 5 C 0.000088 -0.026332 0.000120 0.005130 -0.007474 -0.010320 6 C 0.004406 0.004975 -0.002529 -0.005306 0.002584 0.011939 7 H 0.001483 0.002692 0.000561 -0.000894 0.000124 0.000723 8 H -0.001532 -0.002925 -0.000015 0.000301 0.000160 0.000804 9 C -0.024250 -0.026795 0.003521 0.010888 -0.002101 -0.020808 10 C 0.009840 0.005809 -0.000662 -0.000095 0.000609 0.000736 11 H 0.004582 0.001099 0.000073 -0.000622 0.000045 -0.000089 12 H -0.009848 -0.001178 0.000167 0.000203 -0.000059 -0.000094 13 H 0.022801 0.001380 -0.000161 -0.000023 0.000090 0.000367 14 C 0.001380 0.037996 -0.001594 -0.002806 0.002349 0.003931 15 H -0.000161 -0.001594 -0.001099 0.001735 -0.000091 0.000205 16 H -0.000023 -0.002806 0.001735 -0.005061 0.000188 -0.000380 17 H 0.000090 0.002349 -0.000091 0.000188 0.000643 0.000444 18 O 0.000367 0.003931 0.000205 -0.000380 0.000444 0.004238 19 O -0.000009 0.000595 -0.000009 -0.000122 0.000046 -0.000655 20 H -0.000043 -0.000483 0.000010 0.000007 -0.000013 -0.000292 21 O 0.002108 0.003787 -0.000139 -0.001207 0.000376 0.003167 22 H 0.001370 0.000472 0.000022 0.000032 -0.000022 -0.000145 19 20 21 22 1 H 0.000358 -0.000033 0.000539 -0.000008 2 C -0.000343 -0.000421 0.003714 0.000363 3 H 0.000145 -0.000011 0.000151 0.000017 4 H -0.000633 0.000070 -0.000293 0.000018 5 C 0.001888 0.000463 -0.007903 -0.003194 6 C -0.000445 -0.002256 0.019243 0.004540 7 H 0.000678 0.000167 0.002473 -0.000025 8 H -0.002933 -0.001134 -0.005746 0.000875 9 C -0.000593 0.004526 -0.132892 -0.026482 10 C -0.000003 0.000025 0.009424 0.005923 11 H -0.000013 0.000039 0.001163 0.000344 12 H -0.000091 0.000002 -0.000627 0.000114 13 H -0.000009 -0.000043 0.002108 0.001370 14 C 0.000595 -0.000483 0.003787 0.000472 15 H -0.000009 0.000010 -0.000139 0.000022 16 H -0.000122 0.000007 -0.001207 0.000032 17 H 0.000046 -0.000013 0.000376 -0.000022 18 O -0.000655 -0.000292 0.003167 -0.000145 19 O 0.002797 -0.000200 0.000588 0.000447 20 H -0.000200 -0.000698 -0.001024 0.000200 21 O 0.000588 -0.001024 0.162773 0.018973 22 H 0.000447 0.000200 0.018973 -0.017337 Mulliken charges and spin densities: 1 2 1 H 0.292841 -0.002379 2 C -1.501540 0.000310 3 H 0.261378 -0.001342 4 H 0.243177 -0.000001 5 C 2.075531 0.021425 6 C -0.370739 -0.053170 7 H 0.167339 -0.015196 8 H 0.395744 0.036812 9 C 0.368218 0.918225 10 C -0.944892 -0.036205 11 H 0.294573 -0.003716 12 H 0.276808 0.047257 13 H 0.279865 0.013252 14 C -1.299858 0.012728 15 H 0.286371 0.000735 16 H 0.308949 -0.001063 17 H 0.242933 -0.000057 18 O -0.616359 -0.003154 19 O -0.488899 0.001494 20 H 0.270263 -0.001099 21 O -0.564266 0.078647 22 H 0.022565 -0.013504 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.704145 -0.003412 5 C 2.075531 0.021425 6 C 0.192344 -0.031554 9 C 0.368218 0.918225 10 C -0.093646 0.020589 14 C -0.461606 0.012343 18 O -0.616359 -0.003154 19 O -0.218636 0.000395 21 O -0.541701 0.065143 Electronic spatial extent (au): = 1327.5284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0990 Y= -1.9782 Z= 0.4968 Tot= 3.7100 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7396 YY= -56.3016 ZZ= -57.0307 XY= 5.2272 XZ= -3.4586 YZ= -0.5620 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2843 YY= -1.2776 ZZ= -2.0067 XY= 5.2272 XZ= -3.4586 YZ= -0.5620 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.4083 YYY= 13.6192 ZZZ= -2.7823 XYY= 10.4006 XXY= 5.5625 XXZ= -8.7786 XZZ= 2.9226 YZZ= 4.7709 YYZ= -1.3731 XYZ= -6.4583 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -953.8637 YYYY= -478.9135 ZZZZ= -240.8897 XXXY= 29.9076 XXXZ= -14.1036 YYYX= 19.1096 YYYZ= -10.4498 ZZZX= 0.4139 ZZZY= -1.6550 XXYY= -250.0903 XXZZ= -202.1538 YYZZ= -120.7964 XXYZ= -8.5035 YYXZ= -9.0444 ZZXY= 4.3339 N-N= 5.134192138392D+02 E-N=-2.107560335085D+03 KE= 4.593118001337D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00305 0.00109 0.00102 2 C(13) -0.00168 -1.89370 -0.67572 -0.63167 3 H(1) -0.00003 -0.13730 -0.04899 -0.04580 4 H(1) 0.00020 0.88884 0.31716 0.29649 5 C(13) 0.03879 43.60605 15.55972 14.54541 6 C(13) -0.02116 -23.79304 -8.48995 -7.93650 7 H(1) 0.00194 8.66339 3.09131 2.88979 8 H(1) 0.01205 53.86260 19.21952 17.96663 9 C(13) 0.08327 93.61070 33.40263 31.22517 10 C(13) -0.01135 -12.76236 -4.55393 -4.25707 11 H(1) 0.00235 10.48580 3.74159 3.49769 12 H(1) 0.02514 112.38152 40.10052 37.48644 13 H(1) 0.00923 41.25720 14.72159 13.76192 14 C(13) 0.00137 1.54485 0.55124 0.51531 15 H(1) 0.00014 0.62772 0.22399 0.20938 16 H(1) 0.00005 0.24486 0.08737 0.08168 17 H(1) -0.00013 -0.55985 -0.19977 -0.18675 18 O(17) 0.00239 -1.45148 -0.51792 -0.48416 19 O(17) 0.00010 -0.06275 -0.02239 -0.02093 20 H(1) 0.00003 0.12201 0.04354 0.04070 21 O(17) 0.01048 -6.35320 -2.26698 -2.11920 22 H(1) -0.00018 -0.82485 -0.29433 -0.27514 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003275 -0.002178 -0.001097 2 Atom 0.005066 -0.003766 -0.001299 3 Atom 0.002285 -0.001389 -0.000896 4 Atom 0.003067 -0.001841 -0.001226 5 Atom 0.045400 -0.033216 -0.012185 6 Atom 0.011005 -0.012370 0.001365 7 Atom -0.001088 -0.000577 0.001665 8 Atom 0.002859 -0.006394 0.003535 9 Atom -0.364862 -0.519170 0.884032 10 Atom 0.017149 -0.004566 -0.012583 11 Atom -0.004183 0.012428 -0.008245 12 Atom 0.008035 -0.003569 -0.004466 13 Atom 0.013044 -0.006765 -0.006280 14 Atom 0.009245 -0.006184 -0.003060 15 Atom 0.000949 0.002314 -0.003263 16 Atom 0.003085 -0.001628 -0.001458 17 Atom 0.002824 -0.001994 -0.000830 18 Atom 0.009367 -0.005417 -0.003950 19 Atom -0.001754 -0.003132 0.004886 20 Atom 0.002456 0.003989 -0.006445 21 Atom -0.074670 -0.285863 0.360533 22 Atom 0.014629 -0.007060 -0.007569 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000603 -0.002002 0.000572 2 Atom 0.001198 -0.003841 -0.000207 3 Atom 0.001712 -0.001900 -0.000894 4 Atom 0.000476 -0.000395 0.000024 5 Atom 0.000944 0.034039 -0.000084 6 Atom 0.004859 -0.014882 -0.004078 7 Atom 0.008911 -0.008925 -0.007833 8 Atom -0.001168 -0.012024 0.001418 9 Atom 0.084158 0.511033 0.239717 10 Atom -0.016859 0.002882 -0.001860 11 Atom -0.012364 0.000799 -0.000285 12 Atom -0.007729 0.006178 -0.001778 13 Atom -0.006978 -0.008567 0.003706 14 Atom 0.006040 -0.003514 0.002238 15 Atom 0.004333 0.000382 0.000410 16 Atom 0.009429 0.006786 0.007837 17 Atom 0.002117 0.002443 0.001376 18 Atom -0.005049 0.001623 -0.002046 19 Atom -0.005859 -0.002317 0.003791 20 Atom -0.008454 -0.000156 0.000288 21 Atom 0.094626 0.364920 0.160317 22 Atom 0.020287 -0.014715 -0.008943 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0024 -1.304 -0.465 -0.435 -0.0787 0.8701 -0.4866 1 H(1) Bbb -0.0017 -0.909 -0.324 -0.303 0.3770 0.4779 0.7934 Bcc 0.0041 2.213 0.790 0.738 0.9229 -0.1210 -0.3656 Baa -0.0040 -0.538 -0.192 -0.179 -0.2336 0.9370 -0.2597 2 C(13) Bbb -0.0030 -0.401 -0.143 -0.134 0.3652 0.3321 0.8697 Bcc 0.0070 0.939 0.335 0.313 0.9011 0.1083 -0.4198 Baa -0.0021 -1.129 -0.403 -0.376 -0.2020 0.9129 0.3547 3 H(1) Bbb -0.0018 -0.941 -0.336 -0.314 0.4890 -0.2198 0.8442 Bcc 0.0039 2.070 0.739 0.690 0.8486 0.3440 -0.4020 Baa -0.0019 -1.010 -0.360 -0.337 -0.1027 0.9901 -0.0961 4 H(1) Bbb -0.0013 -0.669 -0.239 -0.223 0.0791 0.1044 0.9914 Bcc 0.0031 1.679 0.599 0.560 0.9916 0.0942 -0.0891 Baa -0.0333 -4.464 -1.593 -1.489 -0.0454 0.9960 0.0772 5 C(13) Bbb -0.0279 -3.748 -1.337 -1.250 -0.4184 -0.0891 0.9039 Bcc 0.0612 8.212 2.930 2.739 0.9071 0.0087 0.4208 Baa -0.0135 -1.818 -0.649 -0.606 -0.0796 0.9789 0.1883 6 C(13) Bbb -0.0094 -1.263 -0.451 -0.421 0.6018 -0.1034 0.7919 Bcc 0.0230 3.081 1.099 1.028 0.7947 0.1763 -0.5809 Baa -0.0100 -5.322 -1.899 -1.775 0.7952 -0.5597 0.2331 7 H(1) Bbb -0.0072 -3.828 -1.366 -1.277 0.2111 0.6159 0.7590 Bcc 0.0171 9.150 3.265 3.052 -0.5684 -0.5544 0.6080 Baa -0.0088 -4.717 -1.683 -1.573 0.7120 -0.0653 0.6992 8 H(1) Bbb -0.0065 -3.489 -1.245 -1.164 0.1053 0.9943 -0.0144 Bcc 0.0154 8.206 2.928 2.737 -0.6943 0.0838 0.7148 Baa -0.5590 -75.017 -26.768 -25.023 0.0545 0.9817 -0.1824 9 C(13) Bbb -0.5472 -73.424 -26.200 -24.492 0.9417 -0.1113 -0.3176 Bcc 1.1062 148.441 52.967 49.515 0.3321 0.1544 0.9305 Baa -0.0138 -1.856 -0.662 -0.619 0.4435 0.8588 0.2566 10 C(13) Bbb -0.0128 -1.719 -0.614 -0.574 -0.1971 -0.1858 0.9626 Bcc 0.0266 3.575 1.276 1.193 0.8743 -0.4775 0.0869 Baa -0.0109 -5.813 -2.074 -1.939 0.8646 0.4558 -0.2116 11 H(1) Bbb -0.0081 -4.341 -1.549 -1.448 0.1761 0.1194 0.9771 Bcc 0.0190 10.154 3.623 3.387 -0.4706 0.8821 -0.0230 Baa -0.0082 -4.381 -1.563 -1.461 0.5201 0.6567 -0.5461 12 H(1) Bbb -0.0058 -3.121 -1.114 -1.041 0.0096 0.6349 0.7726 Bcc 0.0141 7.502 2.677 2.502 0.8541 -0.4071 0.3239 Baa -0.0103 -5.505 -1.964 -1.836 0.1046 -0.6122 0.7838 13 H(1) Bbb -0.0084 -4.478 -1.598 -1.494 0.4442 0.7338 0.5139 Bcc 0.0187 9.983 3.562 3.330 0.8898 -0.2944 -0.3487 Baa -0.0099 -1.328 -0.474 -0.443 -0.3428 0.8265 -0.4466 14 C(13) Bbb -0.0019 -0.255 -0.091 -0.085 0.0160 0.4805 0.8768 Bcc 0.0118 1.583 0.565 0.528 0.9393 0.2934 -0.1780 Baa -0.0033 -1.759 -0.628 -0.587 -0.0722 -0.0171 0.9972 15 H(1) Bbb -0.0028 -1.469 -0.524 -0.490 0.7576 -0.6513 0.0437 Bcc 0.0061 3.229 1.152 1.077 0.6487 0.7587 0.0600 Baa -0.0101 -5.389 -1.923 -1.797 -0.3393 0.8139 -0.4716 16 H(1) Bbb -0.0062 -3.319 -1.184 -1.107 -0.6725 0.1407 0.7266 Bcc 0.0163 8.707 3.107 2.904 0.6578 0.5637 0.4996 Baa -0.0030 -1.588 -0.567 -0.530 -0.1651 0.9050 -0.3920 17 H(1) Bbb -0.0020 -1.056 -0.377 -0.352 -0.5255 0.2556 0.8115 Bcc 0.0050 2.644 0.943 0.882 0.8346 0.3400 0.4334 Baa -0.0076 0.551 0.197 0.184 0.2266 0.8897 0.3964 18 O(17) Bbb -0.0036 0.262 0.093 0.087 -0.2461 -0.3415 0.9071 Bcc 0.0112 -0.813 -0.290 -0.271 0.9424 -0.3031 0.1415 Baa -0.0085 0.614 0.219 0.205 0.6313 0.7679 -0.1083 19 O(17) Bbb -0.0001 0.004 0.001 0.001 0.6389 -0.4358 0.6339 Bcc 0.0085 -0.618 -0.220 -0.206 -0.4396 0.4694 0.7658 Baa -0.0065 -3.444 -1.229 -1.149 -0.0373 -0.0577 0.9976 20 H(1) Bbb -0.0053 -2.807 -1.002 -0.936 0.7375 0.6720 0.0665 Bcc 0.0117 6.251 2.231 2.085 -0.6743 0.7383 0.0175 Baa -0.3249 23.509 8.389 7.842 -0.1619 0.9765 -0.1422 21 O(17) Bbb -0.2817 20.386 7.274 6.800 0.8599 0.0689 -0.5058 Bcc 0.6066 -43.895 -15.663 -14.642 0.4841 0.2042 0.8509 Baa -0.0192 -10.256 -3.660 -3.421 -0.5075 0.8614 0.0203 22 H(1) Bbb -0.0147 -7.849 -2.801 -2.618 0.3398 0.1784 0.9234 Bcc 0.0339 18.105 6.460 6.039 0.7919 0.4755 -0.3832 --------------------------------------------------------------------------------- 1\1\GINC-NODE234\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\09-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,2.2870247 702,0.3474693157,-1.562917884\C,2.2212756955,-0.5257923083,-0.91654546 51\H,2.1552382279,-1.4172764636,-1.5418097331\H,3.1310978216,-0.586110 4423,-0.3201398097\C,1.0042134615,-0.4221901847,-0.0082333855\C,-0.293 396084,-0.4014544798,-0.8520542926\H,-0.4031849043,-1.3876660247,-1.30 57501125\H,-0.1576643156,0.3109294451,-1.6723996496\C,-1.5260131731,-0 .0607867524,-0.0963038429\C,-2.7270437822,-0.9307320527,-0.0301012765\ H,-2.4338157128,-1.9768720974,0.0426218852\H,-3.3676720616,-0.82344911 54,-0.9176193312\H,-3.3441931926,-0.7009527045,0.8436745266\C,0.971127 1549,-1.55267655,1.0098356867\H,0.9693466949,-2.5138392253,0.495644070 8\H,0.0783638281,-1.483018606,1.630985978\H,1.8484967504,-1.5065450598 ,1.6536757162\O,1.0964017163,0.7401689198,0.8218216741\O,1.0592634862, 1.9171051244,0.0246863261\H,0.1103021397,2.1101926367,0.0356184553\O,- 1.7290123382,1.2999405209,0.0123700806\H,-2.4783831826,1.4747731039,0. 5830303833\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0359828\S2=0.75 4378\S2-1=0.\S2A=0.750015\RMSD=8.311e-09\RMSF=5.492e-06\Dipole=-1.2185 058,-0.7839191,-0.1766041\Quadrupole=2.4295448,-0.9557337,-1.4738111,- 3.9135052,-2.5382317,0.4273566\PG=C01 [X(C6H13O3)]\\@ AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 7 days 23 hours 36 minutes 49.8 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 05:55:50 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "c5t-oh-avtz-15-p011.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.2870247702,0.3474693157,-1.562917884 C,0,2.2212756955,-0.5257923083,-0.9165454651 H,0,2.1552382279,-1.4172764636,-1.5418097331 H,0,3.1310978216,-0.5861104423,-0.3201398097 C,0,1.0042134615,-0.4221901847,-0.0082333855 C,0,-0.293396084,-0.4014544798,-0.8520542926 H,0,-0.4031849043,-1.3876660247,-1.3057501125 H,0,-0.1576643156,0.3109294451,-1.6723996496 C,0,-1.5260131731,-0.0607867524,-0.0963038429 C,0,-2.7270437822,-0.9307320527,-0.0301012765 H,0,-2.4338157128,-1.9768720974,0.0426218852 H,0,-3.3676720616,-0.8234491154,-0.9176193312 H,0,-3.3441931926,-0.7009527045,0.8436745266 C,0,0.9711271549,-1.55267655,1.0098356867 H,0,0.9693466949,-2.5138392253,0.4956440708 H,0,0.0783638281,-1.483018606,1.630985978 H,0,1.8484967504,-1.5065450598,1.6536757162 O,0,1.0964017163,0.7401689198,0.8218216741 O,0,1.0592634862,1.9171051244,0.0246863261 H,0,0.1103021397,2.1101926367,0.0356184553 O,0,-1.7290123382,1.2999405209,0.0123700806 H,0,-2.4783831826,1.4747731039,0.5830303833 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0909 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5222 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.548 calculate D2E/DX2 analytically ! ! R6 R(5,14) 1.5217 calculate D2E/DX2 analytically ! ! R7 R(5,18) 1.4313 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0911 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0949 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4854 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4845 calculate D2E/DX2 analytically ! ! R12 R(9,21) 1.3801 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0889 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0998 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0901 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0898 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0892 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.422 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9685 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.958 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.598 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6049 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3684 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6056 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.4408 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.1694 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.2348 calculate D2E/DX2 analytically ! ! A8 A(2,5,14) 111.4721 calculate D2E/DX2 analytically ! ! A9 A(2,5,18) 110.4773 calculate D2E/DX2 analytically ! ! A10 A(6,5,14) 110.8807 calculate D2E/DX2 analytically ! ! A11 A(6,5,18) 111.0537 calculate D2E/DX2 analytically ! ! A12 A(14,5,18) 102.5169 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.3918 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 108.2527 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 114.9179 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.7987 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.5937 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.5624 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 124.0313 calculate D2E/DX2 analytically ! ! A20 A(6,9,21) 112.8452 calculate D2E/DX2 analytically ! ! A21 A(10,9,21) 117.084 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 110.3728 calculate D2E/DX2 analytically ! ! A23 A(9,10,12) 112.2169 calculate D2E/DX2 analytically ! ! A24 A(9,10,13) 111.6473 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 107.7262 calculate D2E/DX2 analytically ! ! A26 A(11,10,13) 107.4769 calculate D2E/DX2 analytically ! ! A27 A(12,10,13) 107.1817 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 109.847 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 110.5882 calculate D2E/DX2 analytically ! ! A30 A(5,14,17) 110.2725 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 108.8974 calculate D2E/DX2 analytically ! ! A32 A(15,14,17) 108.5108 calculate D2E/DX2 analytically ! ! A33 A(16,14,17) 108.6775 calculate D2E/DX2 analytically ! ! A34 A(5,18,19) 110.2051 calculate D2E/DX2 analytically ! ! A35 A(18,19,20) 100.6193 calculate D2E/DX2 analytically ! ! A36 A(9,21,22) 109.9929 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 62.6435 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,14) -173.7701 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,18) -60.4736 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -57.4513 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,14) 66.135 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,18) 179.4315 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) -177.4274 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,14) -53.8411 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,18) 59.4555 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 68.1963 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -46.7774 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) -169.5957 calculate D2E/DX2 analytically ! ! D13 D(14,5,6,7) -55.7329 calculate D2E/DX2 analytically ! ! D14 D(14,5,6,8) -170.7066 calculate D2E/DX2 analytically ! ! D15 D(14,5,6,9) 66.4751 calculate D2E/DX2 analytically ! ! D16 D(18,5,6,7) -169.0238 calculate D2E/DX2 analytically ! ! D17 D(18,5,6,8) 76.0025 calculate D2E/DX2 analytically ! ! D18 D(18,5,6,9) -46.8158 calculate D2E/DX2 analytically ! ! D19 D(2,5,14,15) -57.9525 calculate D2E/DX2 analytically ! ! D20 D(2,5,14,16) -178.1781 calculate D2E/DX2 analytically ! ! D21 D(2,5,14,17) 61.5949 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,15) 65.2665 calculate D2E/DX2 analytically ! ! D23 D(6,5,14,16) -54.9591 calculate D2E/DX2 analytically ! ! D24 D(6,5,14,17) -175.1861 calculate D2E/DX2 analytically ! ! D25 D(18,5,14,15) -176.1431 calculate D2E/DX2 analytically ! ! D26 D(18,5,14,16) 63.6314 calculate D2E/DX2 analytically ! ! D27 D(18,5,14,17) -56.5957 calculate D2E/DX2 analytically ! ! D28 D(2,5,18,19) 64.5262 calculate D2E/DX2 analytically ! ! D29 D(6,5,18,19) -58.1135 calculate D2E/DX2 analytically ! ! D30 D(14,5,18,19) -176.582 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -123.0827 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,21) 85.1963 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) -2.0714 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,21) -153.7924 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) 114.8042 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,21) -36.9168 calculate D2E/DX2 analytically ! ! D37 D(6,9,10,11) 38.8968 calculate D2E/DX2 analytically ! ! D38 D(6,9,10,12) -81.2692 calculate D2E/DX2 analytically ! ! D39 D(6,9,10,13) 158.3725 calculate D2E/DX2 analytically ! ! D40 D(21,9,10,11) -170.4685 calculate D2E/DX2 analytically ! ! D41 D(21,9,10,12) 69.3655 calculate D2E/DX2 analytically ! ! D42 D(21,9,10,13) -50.9929 calculate D2E/DX2 analytically ! ! D43 D(6,9,21,22) -173.9861 calculate D2E/DX2 analytically ! ! D44 D(10,9,21,22) 32.1805 calculate D2E/DX2 analytically ! ! D45 D(5,18,19,20) 92.5912 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.287025 0.347469 -1.562918 2 6 0 2.221276 -0.525792 -0.916545 3 1 0 2.155238 -1.417276 -1.541810 4 1 0 3.131098 -0.586110 -0.320140 5 6 0 1.004213 -0.422190 -0.008233 6 6 0 -0.293396 -0.401454 -0.852054 7 1 0 -0.403185 -1.387666 -1.305750 8 1 0 -0.157664 0.310929 -1.672400 9 6 0 -1.526013 -0.060787 -0.096304 10 6 0 -2.727044 -0.930732 -0.030101 11 1 0 -2.433816 -1.976872 0.042622 12 1 0 -3.367672 -0.823449 -0.917619 13 1 0 -3.344193 -0.700953 0.843675 14 6 0 0.971127 -1.552677 1.009836 15 1 0 0.969347 -2.513839 0.495644 16 1 0 0.078364 -1.483019 1.630986 17 1 0 1.848497 -1.506545 1.653676 18 8 0 1.096402 0.740169 0.821822 19 8 0 1.059263 1.917105 0.024686 20 1 0 0.110302 2.110193 0.035618 21 8 0 -1.729012 1.299941 0.012370 22 1 0 -2.478383 1.474773 0.583030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088442 0.000000 3 H 1.769786 1.090899 0.000000 4 H 1.768764 1.089548 1.770767 0.000000 5 C 2.157551 1.522171 2.160303 2.155874 0.000000 6 C 2.779350 2.518570 2.739246 3.470474 1.547984 7 H 3.211551 2.789642 2.569461 3.755672 2.143936 8 H 2.447412 2.632636 2.890202 3.667321 2.157979 9 C 4.105714 3.864091 4.181048 4.691988 2.557424 10 C 5.396685 5.043374 5.134069 5.875433 3.765816 11 H 5.501514 4.969458 4.887022 5.747528 3.773548 12 H 5.810599 5.596869 5.589703 6.530492 4.483456 13 H 6.213010 5.839820 6.037168 6.580049 4.439831 14 C 3.458497 2.515613 2.816265 2.714509 1.521696 15 H 3.763116 2.741156 2.600001 3.009121 2.151768 16 H 4.293005 3.463852 3.792672 3.732361 2.160924 17 H 3.738469 2.776126 3.211415 2.527491 2.156521 18 O 2.694212 2.426916 3.370825 2.683856 1.431282 19 O 2.547870 2.864252 3.843588 3.267643 2.340175 20 H 3.225001 3.508738 4.371851 4.064704 2.685882 21 O 4.417837 4.449827 4.988602 5.223832 3.230585 22 H 5.346496 5.323324 5.860831 6.043942 4.009556 6 7 8 9 10 6 C 0.000000 7 H 1.091103 0.000000 8 H 1.094934 1.754975 0.000000 9 C 1.485449 2.117572 2.120054 0.000000 10 C 2.622667 2.690054 3.292503 1.484474 0.000000 11 H 2.804244 2.507734 3.654614 2.124803 1.088890 12 H 3.103796 3.042560 3.487213 2.155904 1.099819 13 H 3.503221 3.706903 4.184316 2.144563 1.094146 14 C 2.528036 2.697758 3.455660 3.112072 3.891626 15 H 2.805883 2.529255 3.734955 3.548900 4.055359 16 H 2.733766 2.977482 3.766473 2.753234 3.306742 17 H 3.476724 3.720538 4.288435 4.066935 4.909403 18 O 2.456970 3.361994 2.824547 2.891634 4.258687 19 O 2.823841 3.851017 2.634543 3.257353 4.738069 20 H 2.694310 3.781264 2.495292 2.721779 4.159576 21 O 2.388089 3.273910 2.507135 1.380072 2.444130 22 H 3.217742 4.008428 3.439074 1.930401 2.494838 11 12 13 14 15 11 H 0.000000 12 H 1.767636 0.000000 13 H 1.760239 1.765705 0.000000 14 C 3.564980 4.803336 4.401708 0.000000 15 H 3.474921 4.864613 4.691941 1.090060 0.000000 16 H 3.012945 4.336541 3.597969 1.089819 1.773540 17 H 4.599446 5.855476 5.316870 1.089236 1.768780 18 O 4.522378 5.039694 4.668639 2.303950 3.272782 19 O 5.231155 5.291156 5.188005 3.608001 4.456810 20 H 4.814217 4.648787 4.526481 3.886738 4.725595 21 O 3.351890 2.838815 2.702490 4.052544 4.696766 22 H 3.493978 2.885240 2.356129 4.609418 5.272903 16 17 18 19 20 16 H 0.000000 17 H 1.770435 0.000000 18 O 2.575599 2.511046 0.000000 19 O 3.886284 3.872709 1.421964 0.000000 20 H 3.931588 4.326687 1.862115 0.968468 0.000000 21 O 3.692071 4.834130 2.991909 2.855788 2.010007 22 H 4.047678 5.362502 3.657287 3.608649 2.721160 21 22 21 O 0.000000 22 H 0.958006 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.301112 0.362942 1.536731 2 6 0 -2.229462 -0.519609 0.903741 3 1 0 -2.165125 -1.401602 1.542497 4 1 0 -3.135540 -0.590909 0.302865 5 6 0 -1.007203 -0.426512 0.001288 6 6 0 0.285259 -0.390206 0.852451 7 1 0 0.394596 -1.369345 1.321322 8 1 0 0.142953 0.333886 1.661351 9 6 0 1.521607 -0.057780 0.099128 10 6 0 2.725020 -0.925725 0.052971 11 1 0 2.434651 -1.973525 -0.006033 12 1 0 3.360051 -0.803812 0.942620 13 1 0 3.346879 -0.707394 -0.820401 14 6 0 -0.965386 -1.571825 -0.999745 15 1 0 -0.964477 -2.525284 -0.471402 16 1 0 -0.069068 -1.509206 -1.616510 17 1 0 -1.838973 -1.537310 -1.649429 18 8 0 -1.097084 0.723239 -0.846393 19 8 0 -1.067457 1.911904 -0.066532 20 1 0 -0.118896 2.107084 -0.074645 21 8 0 1.722112 1.301677 -0.028430 22 1 0 2.474494 1.469861 -0.597123 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2263595 1.2502540 0.9848361 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 513.4335217604 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 513.4192138392 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 2.03D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.035982832 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 NBasis= 713 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 713 NOA= 37 NOB= 36 NVA= 676 NVB= 677 **** Warning!!: The largest alpha MO coefficient is 0.13378823D+03 **** Warning!!: The largest beta MO coefficient is 0.13150665D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.16D-14 1.45D-09 XBig12= 7.00D+01 9.84D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 7.47D+00 3.25D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 2.87D-01 7.58D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 4.37D-03 1.25D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 5.05D-05 7.73D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 5.46D-07 5.75D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 6.36D-09 6.24D-06. 51 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 6.57D-11 7.55D-07. 5 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 6.52D-13 5.09D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.77D-14 6.99D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 2.26D-15 3.25D-09. 2 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 1.27D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 526 with 69 vectors. Isotropic polarizability for W= 0.000000 90.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.29514 -19.29371 -19.28509 -10.34410 -10.34307 Alpha occ. eigenvalues -- -10.29503 -10.28824 -10.27364 -10.26618 -1.21765 Alpha occ. eigenvalues -- -1.17225 -1.00499 -0.89933 -0.86000 -0.80606 Alpha occ. eigenvalues -- -0.78956 -0.70780 -0.66090 -0.60339 -0.59876 Alpha occ. eigenvalues -- -0.57386 -0.55575 -0.54821 -0.52273 -0.51394 Alpha occ. eigenvalues -- -0.49487 -0.47949 -0.47484 -0.46862 -0.46290 Alpha occ. eigenvalues -- -0.45728 -0.44094 -0.42020 -0.41347 -0.36214 Alpha occ. eigenvalues -- -0.34585 -0.24698 Alpha virt. eigenvalues -- 0.02207 0.03434 0.03662 0.03952 0.05094 Alpha virt. eigenvalues -- 0.05142 0.05515 0.05916 0.06420 0.07592 Alpha virt. eigenvalues -- 0.07669 0.08012 0.08263 0.09593 0.10708 Alpha virt. eigenvalues -- 0.11302 0.11493 0.11735 0.12117 0.12401 Alpha virt. eigenvalues -- 0.12787 0.13295 0.13554 0.14154 0.14180 Alpha virt. eigenvalues -- 0.14623 0.15180 0.15473 0.15900 0.16909 Alpha virt. eigenvalues -- 0.17309 0.17497 0.17744 0.18180 0.18837 Alpha virt. eigenvalues -- 0.19504 0.20026 0.20581 0.21316 0.21508 Alpha virt. eigenvalues -- 0.22232 0.22780 0.23492 0.23718 0.24149 Alpha virt. eigenvalues -- 0.24407 0.24800 0.25577 0.25875 0.26528 Alpha virt. eigenvalues -- 0.27124 0.27684 0.27892 0.28183 0.28859 Alpha virt. eigenvalues -- 0.29140 0.29636 0.30585 0.31204 0.31444 Alpha virt. eigenvalues -- 0.31891 0.32544 0.33250 0.33503 0.34176 Alpha virt. eigenvalues -- 0.34422 0.34842 0.35556 0.35783 0.36410 Alpha virt. eigenvalues -- 0.36634 0.37228 0.37629 0.37691 0.37790 Alpha virt. eigenvalues -- 0.38586 0.38736 0.39145 0.39733 0.39999 Alpha virt. eigenvalues -- 0.40509 0.41032 0.41212 0.41809 0.41905 Alpha virt. eigenvalues -- 0.42105 0.43392 0.43948 0.44095 0.44484 Alpha virt. eigenvalues -- 0.44862 0.45223 0.45673 0.46233 0.46396 Alpha virt. eigenvalues -- 0.47095 0.47533 0.48037 0.48856 0.48888 Alpha virt. eigenvalues -- 0.49174 0.49425 0.49897 0.50838 0.51124 Alpha virt. eigenvalues -- 0.51677 0.52030 0.52297 0.52666 0.53142 Alpha virt. eigenvalues -- 0.53365 0.53929 0.55154 0.55541 0.56001 Alpha virt. eigenvalues -- 0.56253 0.56733 0.57430 0.57675 0.58458 Alpha virt. eigenvalues -- 0.59507 0.60125 0.61067 0.61571 0.61616 Alpha virt. eigenvalues -- 0.62497 0.62564 0.63141 0.63829 0.64439 Alpha virt. eigenvalues -- 0.65490 0.66267 0.66291 0.67273 0.67857 Alpha virt. eigenvalues -- 0.68872 0.69697 0.70265 0.71513 0.71611 Alpha virt. eigenvalues -- 0.72052 0.72836 0.73340 0.73810 0.75449 Alpha virt. eigenvalues -- 0.75928 0.76439 0.77200 0.77743 0.77995 Alpha virt. eigenvalues -- 0.79002 0.79074 0.79287 0.80366 0.81466 Alpha virt. eigenvalues -- 0.81831 0.82378 0.82731 0.83426 0.83753 Alpha virt. eigenvalues -- 0.84709 0.84793 0.85798 0.86182 0.86813 Alpha virt. eigenvalues -- 0.87185 0.87955 0.88400 0.88894 0.89964 Alpha virt. eigenvalues -- 0.90518 0.90865 0.91385 0.91695 0.92772 Alpha virt. eigenvalues -- 0.93266 0.93526 0.94327 0.94719 0.95308 Alpha virt. eigenvalues -- 0.95793 0.96246 0.96877 0.97487 0.97939 Alpha virt. eigenvalues -- 0.98821 0.99207 0.99840 1.00429 1.01316 Alpha virt. eigenvalues -- 1.02163 1.02966 1.03374 1.04121 1.04339 Alpha virt. eigenvalues -- 1.05072 1.05616 1.07262 1.07778 1.08180 Alpha virt. eigenvalues -- 1.08664 1.08880 1.09696 1.10582 1.11383 Alpha virt. eigenvalues -- 1.11731 1.11943 1.12977 1.13714 1.14358 Alpha virt. eigenvalues -- 1.14591 1.15353 1.16013 1.16729 1.17430 Alpha virt. eigenvalues -- 1.17921 1.18223 1.19575 1.20070 1.20792 Alpha virt. eigenvalues -- 1.21040 1.21914 1.22265 1.22778 1.23943 Alpha virt. eigenvalues -- 1.24362 1.24835 1.26011 1.26381 1.26803 Alpha virt. eigenvalues -- 1.27752 1.28956 1.29654 1.29865 1.30754 Alpha virt. eigenvalues -- 1.32401 1.32807 1.33298 1.33486 1.34386 Alpha virt. eigenvalues -- 1.35362 1.36093 1.37128 1.37230 1.38845 Alpha virt. eigenvalues -- 1.39491 1.41084 1.41834 1.42063 1.42708 Alpha virt. eigenvalues -- 1.43521 1.44595 1.45007 1.45837 1.46705 Alpha virt. eigenvalues -- 1.46996 1.47599 1.48553 1.49130 1.49441 Alpha virt. eigenvalues -- 1.50739 1.51099 1.51624 1.51742 1.52438 Alpha virt. eigenvalues -- 1.54493 1.55494 1.55846 1.56680 1.57023 Alpha virt. eigenvalues -- 1.57630 1.57994 1.58464 1.59072 1.59580 Alpha virt. eigenvalues -- 1.60380 1.61143 1.61600 1.61836 1.62773 Alpha virt. eigenvalues -- 1.63822 1.63927 1.64886 1.65189 1.66123 Alpha virt. eigenvalues -- 1.66271 1.66732 1.67367 1.68265 1.69202 Alpha virt. eigenvalues -- 1.69600 1.70355 1.71129 1.71986 1.72075 Alpha virt. eigenvalues -- 1.73892 1.74757 1.75081 1.75941 1.76225 Alpha virt. eigenvalues -- 1.77429 1.78180 1.78652 1.80272 1.81169 Alpha virt. eigenvalues -- 1.81315 1.82497 1.82635 1.83036 1.84010 Alpha virt. eigenvalues -- 1.84427 1.85097 1.87529 1.88062 1.88673 Alpha virt. eigenvalues -- 1.89750 1.90155 1.90694 1.91240 1.92962 Alpha virt. eigenvalues -- 1.93135 1.93514 1.94533 1.95304 1.96080 Alpha virt. eigenvalues -- 1.96543 1.99097 2.00219 2.00725 2.02066 Alpha virt. eigenvalues -- 2.02462 2.02956 2.04196 2.05221 2.06619 Alpha virt. eigenvalues -- 2.07574 2.07746 2.08237 2.09976 2.10680 Alpha virt. eigenvalues -- 2.11087 2.11701 2.12728 2.13698 2.14542 Alpha virt. eigenvalues -- 2.14820 2.16829 2.17817 2.18851 2.19249 Alpha virt. eigenvalues -- 2.20920 2.22374 2.23189 2.24049 2.24922 Alpha virt. eigenvalues -- 2.25206 2.26503 2.28000 2.29100 2.30995 Alpha virt. eigenvalues -- 2.31656 2.32393 2.34375 2.36828 2.37699 Alpha virt. eigenvalues -- 2.38421 2.40183 2.41193 2.42647 2.43667 Alpha virt. eigenvalues -- 2.44829 2.45729 2.47676 2.48076 2.50488 Alpha virt. eigenvalues -- 2.52161 2.53327 2.55316 2.58159 2.59921 Alpha virt. eigenvalues -- 2.60187 2.60516 2.64360 2.64738 2.67540 Alpha virt. eigenvalues -- 2.69261 2.70972 2.72426 2.73383 2.75038 Alpha virt. eigenvalues -- 2.76882 2.79065 2.80970 2.82085 2.83409 Alpha virt. eigenvalues -- 2.85927 2.86513 2.88231 2.89253 2.92855 Alpha virt. eigenvalues -- 2.94697 2.97372 3.00351 3.02350 3.03707 Alpha virt. eigenvalues -- 3.04796 3.05049 3.06881 3.08176 3.09555 Alpha virt. eigenvalues -- 3.11929 3.13653 3.15436 3.18644 3.21390 Alpha virt. eigenvalues -- 3.22852 3.23976 3.26587 3.27164 3.28581 Alpha virt. eigenvalues -- 3.29477 3.30745 3.31968 3.35190 3.35871 Alpha virt. eigenvalues -- 3.38074 3.38853 3.39804 3.40984 3.42989 Alpha virt. eigenvalues -- 3.43790 3.45023 3.45429 3.47011 3.47868 Alpha virt. eigenvalues -- 3.50037 3.50636 3.51474 3.52778 3.54224 Alpha virt. eigenvalues -- 3.54634 3.54727 3.56882 3.58378 3.59128 Alpha virt. eigenvalues -- 3.60774 3.61584 3.61925 3.63143 3.63905 Alpha virt. eigenvalues -- 3.65310 3.66112 3.68124 3.68689 3.69764 Alpha virt. eigenvalues -- 3.70170 3.70727 3.71384 3.73368 3.73890 Alpha virt. eigenvalues -- 3.75752 3.76328 3.78008 3.79030 3.80696 Alpha virt. eigenvalues -- 3.80941 3.81348 3.82156 3.82416 3.84350 Alpha virt. eigenvalues -- 3.86422 3.87335 3.88045 3.89365 3.91549 Alpha virt. eigenvalues -- 3.92584 3.93113 3.94906 3.95993 3.96980 Alpha virt. eigenvalues -- 3.97165 3.98967 3.99141 4.01633 4.02686 Alpha virt. eigenvalues -- 4.03256 4.04363 4.05291 4.05377 4.07349 Alpha virt. eigenvalues -- 4.08018 4.08952 4.10581 4.11217 4.12483 Alpha virt. eigenvalues -- 4.14789 4.16881 4.17334 4.18415 4.18986 Alpha virt. eigenvalues -- 4.20650 4.21857 4.23291 4.24043 4.24544 Alpha virt. eigenvalues -- 4.26098 4.27607 4.28814 4.30297 4.31661 Alpha virt. eigenvalues -- 4.33794 4.34493 4.36262 4.39238 4.39654 Alpha virt. eigenvalues -- 4.40930 4.41527 4.43568 4.44440 4.46959 Alpha virt. eigenvalues -- 4.48560 4.48915 4.50220 4.52605 4.54430 Alpha virt. eigenvalues -- 4.55125 4.56901 4.57408 4.58030 4.59221 Alpha virt. eigenvalues -- 4.59930 4.62089 4.63468 4.64701 4.64949 Alpha virt. eigenvalues -- 4.65768 4.67178 4.68177 4.69857 4.70822 Alpha virt. eigenvalues -- 4.73619 4.74406 4.74809 4.75897 4.77188 Alpha virt. eigenvalues -- 4.78323 4.80857 4.82098 4.83162 4.83586 Alpha virt. eigenvalues -- 4.85721 4.87476 4.89234 4.92248 4.93300 Alpha virt. eigenvalues -- 4.95713 4.97453 4.99021 4.99804 5.00392 Alpha virt. eigenvalues -- 5.02319 5.02863 5.04532 5.05822 5.07691 Alpha virt. eigenvalues -- 5.08771 5.09502 5.11048 5.13195 5.14217 Alpha virt. eigenvalues -- 5.16796 5.18745 5.19054 5.19937 5.22149 Alpha virt. eigenvalues -- 5.23416 5.24059 5.25928 5.26519 5.27826 Alpha virt. eigenvalues -- 5.29516 5.31631 5.32540 5.33792 5.34706 Alpha virt. eigenvalues -- 5.37468 5.37812 5.39506 5.41590 5.42003 Alpha virt. eigenvalues -- 5.44496 5.45809 5.47650 5.49478 5.52016 Alpha virt. eigenvalues -- 5.53915 5.55557 5.57076 5.60947 5.61898 Alpha virt. eigenvalues -- 5.63411 5.67497 5.70941 5.72436 5.76708 Alpha virt. eigenvalues -- 5.80086 5.84311 5.86534 5.88668 5.88855 Alpha virt. eigenvalues -- 5.92340 5.94178 5.95436 5.97218 5.98548 Alpha virt. eigenvalues -- 6.02005 6.03146 6.07166 6.09902 6.11369 Alpha virt. eigenvalues -- 6.15281 6.24259 6.31604 6.39528 6.40559 Alpha virt. eigenvalues -- 6.47362 6.52095 6.52881 6.54935 6.57619 Alpha virt. eigenvalues -- 6.61100 6.62060 6.64237 6.68058 6.69555 Alpha virt. eigenvalues -- 6.71765 6.72809 6.76737 6.80416 6.83206 Alpha virt. eigenvalues -- 6.84026 6.89148 6.95773 6.99600 7.01444 Alpha virt. eigenvalues -- 7.03288 7.06959 7.08652 7.11291 7.13102 Alpha virt. eigenvalues -- 7.16431 7.18602 7.25327 7.27572 7.30104 Alpha virt. eigenvalues -- 7.33012 7.37777 7.50841 7.53945 7.63428 Alpha virt. eigenvalues -- 7.75491 7.79695 7.87866 7.91882 8.24934 Alpha virt. eigenvalues -- 8.33723 8.48335 15.42963 15.80655 15.88880 Alpha virt. eigenvalues -- 16.43628 17.62038 17.88732 18.11763 18.75080 Alpha virt. eigenvalues -- 19.82663 Beta occ. eigenvalues -- -19.29372 -19.29223 -19.28505 -10.34320 -10.33169 Beta occ. eigenvalues -- -10.29559 -10.28896 -10.27356 -10.26618 -1.21744 Beta occ. eigenvalues -- -1.16245 -1.00440 -0.89111 -0.85271 -0.80340 Beta occ. eigenvalues -- -0.78914 -0.69767 -0.65952 -0.59710 -0.58965 Beta occ. eigenvalues -- -0.56561 -0.55206 -0.54280 -0.51404 -0.50798 Beta occ. eigenvalues -- -0.49185 -0.47542 -0.46814 -0.46650 -0.46013 Beta occ. eigenvalues -- -0.45340 -0.43426 -0.41426 -0.41034 -0.36135 Beta occ. eigenvalues -- -0.34501 Beta virt. eigenvalues -- 0.02434 0.03414 0.03771 0.04190 0.04437 Beta virt. eigenvalues -- 0.05334 0.05787 0.05859 0.06228 0.06792 Beta virt. eigenvalues -- 0.07830 0.07950 0.08291 0.08563 0.09795 Beta virt. eigenvalues -- 0.10949 0.11450 0.11821 0.11954 0.12353 Beta virt. eigenvalues -- 0.12738 0.13013 0.13466 0.13775 0.14353 Beta virt. eigenvalues -- 0.14394 0.14939 0.15479 0.15654 0.16129 Beta virt. eigenvalues -- 0.17162 0.17399 0.17800 0.17962 0.18383 Beta virt. eigenvalues -- 0.19136 0.19782 0.20356 0.20838 0.21605 Beta virt. eigenvalues -- 0.21864 0.22563 0.23004 0.23780 0.24283 Beta virt. eigenvalues -- 0.24399 0.24610 0.25042 0.25821 0.26032 Beta virt. eigenvalues -- 0.26635 0.27364 0.27931 0.28161 0.28437 Beta virt. eigenvalues -- 0.29072 0.29351 0.29821 0.30726 0.31453 Beta virt. eigenvalues -- 0.31659 0.32330 0.32761 0.33422 0.33873 Beta virt. eigenvalues -- 0.34389 0.34710 0.35099 0.35736 0.35969 Beta virt. eigenvalues -- 0.36632 0.36788 0.37521 0.37753 0.37811 Beta virt. eigenvalues -- 0.37987 0.38868 0.39033 0.39308 0.40096 Beta virt. eigenvalues -- 0.40311 0.40665 0.41209 0.41484 0.41961 Beta virt. eigenvalues -- 0.42173 0.42358 0.43689 0.44048 0.44266 Beta virt. eigenvalues -- 0.44692 0.45060 0.45527 0.46032 0.46373 Beta virt. eigenvalues -- 0.46612 0.47210 0.47782 0.48189 0.48961 Beta virt. eigenvalues -- 0.49074 0.49374 0.49620 0.49986 0.50942 Beta virt. eigenvalues -- 0.51259 0.51824 0.52115 0.52370 0.52807 Beta virt. eigenvalues -- 0.53222 0.53508 0.54077 0.55227 0.55632 Beta virt. eigenvalues -- 0.56162 0.56445 0.56953 0.57573 0.57846 Beta virt. eigenvalues -- 0.58566 0.59639 0.60361 0.61088 0.61656 Beta virt. eigenvalues -- 0.61731 0.62586 0.62756 0.63278 0.63891 Beta virt. eigenvalues -- 0.64557 0.65732 0.66401 0.66486 0.67372 Beta virt. eigenvalues -- 0.67914 0.68908 0.69825 0.70487 0.71512 Beta virt. eigenvalues -- 0.71792 0.72172 0.72914 0.73486 0.73848 Beta virt. eigenvalues -- 0.75563 0.76031 0.76530 0.77236 0.77924 Beta virt. eigenvalues -- 0.78162 0.79030 0.79201 0.79458 0.80459 Beta virt. eigenvalues -- 0.81626 0.81932 0.82451 0.82805 0.83513 Beta virt. eigenvalues -- 0.84008 0.84788 0.84865 0.85868 0.86366 Beta virt. eigenvalues -- 0.86902 0.87543 0.88032 0.88441 0.89019 Beta virt. eigenvalues -- 0.90096 0.90616 0.90954 0.91458 0.91792 Beta virt. eigenvalues -- 0.92868 0.93368 0.93511 0.94444 0.94731 Beta virt. eigenvalues -- 0.95391 0.95856 0.96416 0.96940 0.97580 Beta virt. eigenvalues -- 0.98182 0.98856 0.99293 0.99892 1.00489 Beta virt. eigenvalues -- 1.01463 1.02295 1.03019 1.03389 1.04272 Beta virt. eigenvalues -- 1.04437 1.05244 1.05672 1.07360 1.07860 Beta virt. eigenvalues -- 1.08338 1.08813 1.08932 1.09786 1.10634 Beta virt. eigenvalues -- 1.11489 1.11857 1.12108 1.13055 1.13683 Beta virt. eigenvalues -- 1.14526 1.14695 1.15412 1.16096 1.16818 Beta virt. eigenvalues -- 1.17556 1.17981 1.18267 1.19695 1.20089 Beta virt. eigenvalues -- 1.20883 1.21085 1.21982 1.22289 1.22891 Beta virt. eigenvalues -- 1.23989 1.24515 1.24848 1.26036 1.26508 Beta virt. eigenvalues -- 1.26861 1.27792 1.29046 1.29711 1.29940 Beta virt. eigenvalues -- 1.30787 1.32475 1.32942 1.33426 1.33517 Beta virt. eigenvalues -- 1.34615 1.35426 1.36143 1.37224 1.37336 Beta virt. eigenvalues -- 1.38982 1.39584 1.41157 1.41875 1.42056 Beta virt. eigenvalues -- 1.42745 1.43674 1.44710 1.45059 1.45984 Beta virt. eigenvalues -- 1.46803 1.47091 1.47687 1.48634 1.49244 Beta virt. eigenvalues -- 1.49661 1.50856 1.51215 1.51770 1.51935 Beta virt. eigenvalues -- 1.52503 1.54664 1.55720 1.55939 1.56966 Beta virt. eigenvalues -- 1.57165 1.57781 1.58115 1.58569 1.59179 Beta virt. eigenvalues -- 1.59694 1.60509 1.61231 1.61654 1.61998 Beta virt. eigenvalues -- 1.62873 1.63994 1.64106 1.64924 1.65325 Beta virt. eigenvalues -- 1.66308 1.66374 1.66936 1.67482 1.68435 Beta virt. eigenvalues -- 1.69305 1.69652 1.70423 1.71229 1.72147 Beta virt. eigenvalues -- 1.72267 1.73979 1.74832 1.75186 1.76088 Beta virt. eigenvalues -- 1.76509 1.77772 1.78329 1.78742 1.80352 Beta virt. eigenvalues -- 1.81315 1.81458 1.82581 1.82715 1.83150 Beta virt. eigenvalues -- 1.84284 1.84485 1.85242 1.87646 1.88225 Beta virt. eigenvalues -- 1.88738 1.89844 1.90404 1.90914 1.91395 Beta virt. eigenvalues -- 1.93204 1.93303 1.93680 1.94714 1.95432 Beta virt. eigenvalues -- 1.96212 1.96698 1.99298 2.00361 2.00857 Beta virt. eigenvalues -- 2.02156 2.02528 2.03054 2.04253 2.05274 Beta virt. eigenvalues -- 2.06740 2.07669 2.07807 2.08426 2.10138 Beta virt. eigenvalues -- 2.10755 2.11208 2.11824 2.12835 2.13859 Beta virt. eigenvalues -- 2.14649 2.14942 2.16969 2.17971 2.19017 Beta virt. eigenvalues -- 2.19421 2.21064 2.22519 2.23289 2.24147 Beta virt. eigenvalues -- 2.25154 2.25289 2.26622 2.28138 2.29253 Beta virt. eigenvalues -- 2.31121 2.31943 2.32414 2.34466 2.37030 Beta virt. eigenvalues -- 2.37873 2.38525 2.40298 2.41368 2.42762 Beta virt. eigenvalues -- 2.43794 2.45032 2.45845 2.47883 2.48339 Beta virt. eigenvalues -- 2.50563 2.52513 2.53597 2.55563 2.58356 Beta virt. eigenvalues -- 2.60126 2.60311 2.60673 2.64600 2.64951 Beta virt. eigenvalues -- 2.67789 2.69695 2.71116 2.72630 2.73690 Beta virt. eigenvalues -- 2.75135 2.77021 2.79158 2.81045 2.82231 Beta virt. eigenvalues -- 2.83692 2.86132 2.87024 2.88419 2.89448 Beta virt. eigenvalues -- 2.93106 2.94880 2.97777 3.00585 3.03105 Beta virt. eigenvalues -- 3.04030 3.05277 3.05498 3.07016 3.08369 Beta virt. eigenvalues -- 3.09860 3.12738 3.13788 3.16244 3.18928 Beta virt. eigenvalues -- 3.21894 3.23197 3.24278 3.26876 3.27333 Beta virt. eigenvalues -- 3.29579 3.30075 3.31327 3.32117 3.35362 Beta virt. eigenvalues -- 3.36062 3.38309 3.39356 3.40176 3.41438 Beta virt. eigenvalues -- 3.43190 3.44240 3.45382 3.45714 3.47541 Beta virt. eigenvalues -- 3.48281 3.50357 3.50824 3.51864 3.52973 Beta virt. eigenvalues -- 3.54377 3.54932 3.55297 3.57221 3.58605 Beta virt. eigenvalues -- 3.59628 3.61145 3.61655 3.62331 3.63376 Beta virt. eigenvalues -- 3.64325 3.66118 3.66438 3.68387 3.69158 Beta virt. eigenvalues -- 3.70377 3.70454 3.71229 3.71577 3.73916 Beta virt. eigenvalues -- 3.74313 3.76268 3.77183 3.78295 3.79595 Beta virt. eigenvalues -- 3.81092 3.81396 3.81811 3.82357 3.83136 Beta virt. eigenvalues -- 3.84675 3.87470 3.87743 3.88346 3.89927 Beta virt. eigenvalues -- 3.91851 3.92879 3.93360 3.95131 3.96569 Beta virt. eigenvalues -- 3.97248 3.97845 3.99290 3.99377 4.02059 Beta virt. eigenvalues -- 4.02901 4.03652 4.04628 4.05420 4.05888 Beta virt. eigenvalues -- 4.07486 4.08383 4.09396 4.11116 4.11408 Beta virt. eigenvalues -- 4.12985 4.15240 4.17126 4.17533 4.18810 Beta virt. eigenvalues -- 4.19167 4.20966 4.22168 4.23508 4.24304 Beta virt. eigenvalues -- 4.24996 4.26290 4.27982 4.29007 4.30609 Beta virt. eigenvalues -- 4.32093 4.34176 4.34827 4.36760 4.39537 Beta virt. eigenvalues -- 4.39976 4.41204 4.42009 4.43797 4.44734 Beta virt. eigenvalues -- 4.47180 4.48849 4.49180 4.50414 4.52861 Beta virt. eigenvalues -- 4.54585 4.55450 4.57142 4.57908 4.58450 Beta virt. eigenvalues -- 4.59362 4.60268 4.62340 4.63723 4.64906 Beta virt. eigenvalues -- 4.65196 4.65858 4.67449 4.68382 4.70093 Beta virt. eigenvalues -- 4.71260 4.73797 4.74609 4.75098 4.76119 Beta virt. eigenvalues -- 4.77317 4.78455 4.81061 4.82239 4.83318 Beta virt. eigenvalues -- 4.83743 4.85893 4.87657 4.89399 4.92336 Beta virt. eigenvalues -- 4.93480 4.95990 4.97558 4.99245 5.00040 Beta virt. eigenvalues -- 5.00669 5.02566 5.03045 5.04760 5.06061 Beta virt. eigenvalues -- 5.07826 5.08937 5.09760 5.11261 5.13310 Beta virt. eigenvalues -- 5.14312 5.17026 5.18844 5.19189 5.20104 Beta virt. eigenvalues -- 5.22431 5.23659 5.24260 5.26097 5.26707 Beta virt. eigenvalues -- 5.28082 5.29811 5.31762 5.32691 5.33909 Beta virt. eigenvalues -- 5.34867 5.37667 5.38019 5.39689 5.41728 Beta virt. eigenvalues -- 5.42150 5.44573 5.46096 5.47890 5.49583 Beta virt. eigenvalues -- 5.52131 5.54090 5.55690 5.57357 5.61033 Beta virt. eigenvalues -- 5.62071 5.63575 5.67626 5.71110 5.72633 Beta virt. eigenvalues -- 5.77071 5.80393 5.84467 5.86598 5.88778 Beta virt. eigenvalues -- 5.88996 5.92436 5.94431 5.95562 5.97266 Beta virt. eigenvalues -- 5.98718 6.02317 6.03397 6.07218 6.09938 Beta virt. eigenvalues -- 6.11626 6.15403 6.24300 6.31746 6.39983 Beta virt. eigenvalues -- 6.40632 6.47407 6.52366 6.52923 6.55003 Beta virt. eigenvalues -- 6.57684 6.61164 6.62519 6.64441 6.68125 Beta virt. eigenvalues -- 6.69712 6.71901 6.73207 6.76837 6.80630 Beta virt. eigenvalues -- 6.83245 6.84161 6.89224 6.96335 6.99824 Beta virt. eigenvalues -- 7.01603 7.03418 7.07003 7.08707 7.11436 Beta virt. eigenvalues -- 7.13360 7.17256 7.18635 7.25726 7.27826 Beta virt. eigenvalues -- 7.30472 7.33682 7.38028 7.50909 7.53954 Beta virt. eigenvalues -- 7.63674 7.75502 7.79704 7.88007 7.92067 Beta virt. eigenvalues -- 8.25200 8.33753 8.48342 15.43739 15.80824 Beta virt. eigenvalues -- 15.88932 16.44747 17.62158 17.88795 18.11781 Beta virt. eigenvalues -- 18.75273 19.82877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.365009 0.462533 0.001301 0.001436 -0.102143 -0.032088 2 C 0.462533 7.002095 0.407154 0.458726 -0.719812 0.100431 3 H 0.001301 0.407154 0.395053 -0.015858 0.006711 -0.012877 4 H 0.001436 0.458726 -0.015858 0.406152 -0.029164 -0.007984 5 C -0.102143 -0.719812 0.006711 -0.029164 6.694847 -0.295957 6 C -0.032088 0.100431 -0.012877 -0.007984 -0.295957 6.447606 7 H 0.002709 0.004922 -0.010775 0.001522 0.002114 0.325258 8 H -0.016333 -0.079797 -0.005130 -0.003414 -0.062095 0.438057 9 C -0.002406 -0.056115 0.000354 0.007900 0.203194 -0.511842 10 C 0.000350 0.011416 0.000077 0.000886 -0.114857 0.030702 11 H -0.000174 -0.000628 -0.000209 0.000219 0.003213 0.005393 12 H 0.000009 0.000433 -0.000205 0.000228 -0.002091 -0.030555 13 H 0.000069 0.000982 0.000020 -0.000013 -0.011365 0.011311 14 C 0.014410 -0.090109 -0.015310 -0.029349 -0.779511 -0.049714 15 H 0.001425 -0.014040 -0.002937 -0.006498 -0.030196 0.001526 16 H 0.002196 0.015237 0.001719 0.001384 -0.103499 -0.042416 17 H -0.003322 -0.048863 -0.003230 -0.015520 -0.143153 0.016140 18 O 0.014844 0.000920 -0.008966 -0.017960 -0.564015 0.107939 19 O -0.000056 0.039166 0.002464 0.003504 -0.079001 -0.098743 20 H -0.001484 -0.002074 -0.002009 0.001389 -0.000268 0.025224 21 O -0.001535 0.010344 0.001433 -0.000796 0.040963 -0.065026 22 H 0.000409 -0.001380 -0.000160 0.000034 0.010556 0.008355 7 8 9 10 11 12 1 H 0.002709 -0.016333 -0.002406 0.000350 -0.000174 0.000009 2 C 0.004922 -0.079797 -0.056115 0.011416 -0.000628 0.000433 3 H -0.010775 -0.005130 0.000354 0.000077 -0.000209 -0.000205 4 H 0.001522 -0.003414 0.007900 0.000886 0.000219 0.000228 5 C 0.002114 -0.062095 0.203194 -0.114857 0.003213 -0.002091 6 C 0.325258 0.438057 -0.511842 0.030702 0.005393 -0.030555 7 H 0.632284 -0.123413 -0.050780 0.018417 0.006043 -0.007659 8 H -0.123413 0.560167 -0.108675 -0.013716 -0.000752 0.003310 9 C -0.050780 -0.108675 6.959265 -0.434129 -0.028963 -0.020799 10 C 0.018417 -0.013716 -0.434129 6.254130 0.366094 0.417562 11 H 0.006043 -0.000752 -0.028963 0.366094 0.331851 -0.001457 12 H -0.007659 0.003310 -0.020799 0.417562 -0.001457 0.390100 13 H -0.000225 -0.002234 -0.085371 0.433274 0.016803 -0.007656 14 C 0.030023 0.025692 -0.135756 0.014579 0.000252 -0.001048 15 H -0.017405 0.008861 -0.015436 -0.001895 0.001376 -0.000214 16 H 0.002605 -0.003844 0.031237 0.004170 -0.002778 0.000077 17 H 0.002541 0.003318 -0.004462 0.001518 -0.000376 -0.000089 18 O -0.016431 0.006422 0.068677 0.010654 0.001179 -0.000050 19 O 0.011472 -0.003093 0.024698 -0.001619 -0.000268 -0.000104 20 H 0.005491 0.002345 -0.010460 -0.001075 -0.000608 -0.000044 21 O 0.016799 -0.014311 -0.244047 -0.028338 0.011163 -0.024993 22 H -0.002851 -0.007109 0.045699 -0.023307 -0.001946 0.008439 13 14 15 16 17 18 1 H 0.000069 0.014410 0.001425 0.002196 -0.003322 0.014844 2 C 0.000982 -0.090109 -0.014040 0.015237 -0.048863 0.000920 3 H 0.000020 -0.015310 -0.002937 0.001719 -0.003230 -0.008966 4 H -0.000013 -0.029349 -0.006498 0.001384 -0.015520 -0.017960 5 C -0.011365 -0.779511 -0.030196 -0.103499 -0.143153 -0.564015 6 C 0.011311 -0.049714 0.001526 -0.042416 0.016140 0.107939 7 H -0.000225 0.030023 -0.017405 0.002605 0.002541 -0.016431 8 H -0.002234 0.025692 0.008861 -0.003844 0.003318 0.006422 9 C -0.085371 -0.135756 -0.015436 0.031237 -0.004462 0.068677 10 C 0.433274 0.014579 -0.001895 0.004170 0.001518 0.010654 11 H 0.016803 0.000252 0.001376 -0.002778 -0.000376 0.001179 12 H -0.007656 -0.001048 -0.000214 0.000077 -0.000089 -0.000050 13 H 0.355970 0.001452 -0.000219 -0.000729 0.000194 0.001919 14 C 0.001452 6.878195 0.420557 0.385574 0.497405 0.116428 15 H -0.000219 0.420557 0.386735 -0.028466 0.009099 -0.000045 16 H -0.000729 0.385574 -0.028466 0.411106 0.000680 0.022914 17 H 0.000194 0.497405 0.009099 0.000680 0.414731 0.035397 18 O 0.001919 0.116428 -0.000045 0.022914 0.035397 9.025838 19 O 0.000117 0.006262 0.000497 -0.001436 -0.005168 -0.212235 20 H -0.000233 0.007599 -0.000114 0.000366 0.000120 0.016209 21 O -0.000107 0.006780 0.001150 -0.004848 0.000532 0.004452 22 H 0.006177 -0.004554 -0.000133 -0.000198 -0.000424 0.002269 19 20 21 22 1 H -0.000056 -0.001484 -0.001535 0.000409 2 C 0.039166 -0.002074 0.010344 -0.001380 3 H 0.002464 -0.002009 0.001433 -0.000160 4 H 0.003504 0.001389 -0.000796 0.000034 5 C -0.079001 -0.000268 0.040963 0.010556 6 C -0.098743 0.025224 -0.065026 0.008355 7 H 0.011472 0.005491 0.016799 -0.002851 8 H -0.003093 0.002345 -0.014311 -0.007109 9 C 0.024698 -0.010460 -0.244047 0.045699 10 C -0.001619 -0.001075 -0.028338 -0.023307 11 H -0.000268 -0.000608 0.011163 -0.001946 12 H -0.000104 -0.000044 -0.024993 0.008439 13 H 0.000117 -0.000233 -0.000107 0.006177 14 C 0.006262 0.007599 0.006780 -0.004554 15 H 0.000497 -0.000114 0.001150 -0.000133 16 H -0.001436 0.000366 -0.004848 -0.000198 17 H -0.005168 0.000120 0.000532 -0.000424 18 O -0.212235 0.016209 0.004452 0.002269 19 O 8.676245 0.165803 -0.042319 0.002713 20 H 0.165803 0.529258 0.005382 -0.011080 21 O -0.042319 0.005382 8.780516 0.111071 22 H 0.002713 -0.011080 0.111071 0.834856 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001252 -0.000658 0.000248 0.000391 -0.001261 0.000585 2 C -0.000658 0.024568 0.006494 -0.012464 -0.014360 0.014002 3 H 0.000248 0.006494 -0.002377 0.002239 -0.009313 0.001689 4 H 0.000391 -0.012464 0.002239 -0.006417 0.016727 -0.000784 5 C -0.001261 -0.014360 -0.009313 0.016727 0.051834 0.018875 6 C 0.000585 0.014002 0.001689 -0.000784 0.018875 -0.093736 7 H 0.000013 0.002330 -0.000932 0.000162 -0.013964 0.026321 8 H 0.000229 -0.010020 0.001704 -0.000904 0.028331 -0.034025 9 C -0.002396 -0.025793 -0.003395 0.003153 -0.010504 -0.049088 10 C 0.000438 0.001832 0.000616 -0.000677 0.000528 0.024209 11 H 0.000071 0.000399 0.000005 -0.000048 0.000349 0.007615 12 H -0.000143 -0.001065 -0.000023 0.000024 0.001720 -0.005985 13 H 0.000087 0.000526 0.000040 -0.000050 0.000088 0.004406 14 C 0.000457 0.008439 0.001028 -0.000166 -0.026332 0.004975 15 H -0.000027 0.000205 0.000167 0.000274 0.000120 -0.002529 16 H -0.000046 -0.002687 -0.000042 -0.000257 0.005130 -0.005306 17 H 0.000082 0.001800 -0.000148 0.000312 -0.007474 0.002584 18 O -0.000050 0.003449 0.000356 -0.000677 -0.010321 0.011939 19 O 0.000358 -0.000343 0.000145 -0.000633 0.001888 -0.000445 20 H -0.000033 -0.000421 -0.000011 0.000070 0.000463 -0.002256 21 O 0.000539 0.003714 0.000151 -0.000293 -0.007903 0.019243 22 H -0.000008 0.000363 0.000017 0.000018 -0.003194 0.004540 7 8 9 10 11 12 1 H 0.000013 0.000229 -0.002396 0.000438 0.000071 -0.000143 2 C 0.002330 -0.010020 -0.025793 0.001832 0.000399 -0.001065 3 H -0.000932 0.001704 -0.003395 0.000616 0.000005 -0.000023 4 H 0.000162 -0.000904 0.003153 -0.000677 -0.000048 0.000024 5 C -0.013964 0.028331 -0.010504 0.000528 0.000349 0.001720 6 C 0.026321 -0.034025 -0.049088 0.024209 0.007615 -0.005985 7 H 0.005930 0.003036 -0.053767 0.008118 -0.000658 0.000235 8 H 0.003036 -0.005274 0.071034 -0.006555 0.000586 0.000816 9 C -0.053767 0.071034 1.271034 -0.061772 -0.025231 0.019936 10 C 0.008118 -0.006555 -0.061772 -0.045702 0.006175 0.004982 11 H -0.000658 0.000586 -0.025231 0.006175 0.003078 -0.002678 12 H 0.000235 0.000816 0.019936 0.004982 -0.002678 0.040849 13 H 0.001483 -0.001532 -0.024250 0.009840 0.004582 -0.009848 14 C 0.002692 -0.002925 -0.026795 0.005809 0.001099 -0.001178 15 H 0.000561 -0.000015 0.003521 -0.000662 0.000073 0.000167 16 H -0.000894 0.000301 0.010888 -0.000095 -0.000622 0.000203 17 H 0.000124 0.000160 -0.002101 0.000609 0.000045 -0.000059 18 O 0.000723 0.000804 -0.020808 0.000736 -0.000089 -0.000094 19 O 0.000678 -0.002933 -0.000593 -0.000003 -0.000013 -0.000091 20 H 0.000167 -0.001134 0.004526 0.000025 0.000039 0.000002 21 O 0.002473 -0.005746 -0.132891 0.009424 0.001163 -0.000627 22 H -0.000025 0.000875 -0.026482 0.005923 0.000344 0.000114 13 14 15 16 17 18 1 H 0.000087 0.000457 -0.000027 -0.000046 0.000082 -0.000050 2 C 0.000526 0.008439 0.000205 -0.002687 0.001800 0.003449 3 H 0.000040 0.001028 0.000167 -0.000042 -0.000148 0.000356 4 H -0.000050 -0.000166 0.000274 -0.000257 0.000312 -0.000677 5 C 0.000088 -0.026332 0.000120 0.005130 -0.007474 -0.010321 6 C 0.004406 0.004975 -0.002529 -0.005306 0.002584 0.011939 7 H 0.001483 0.002692 0.000561 -0.000894 0.000124 0.000723 8 H -0.001532 -0.002925 -0.000015 0.000301 0.000160 0.000804 9 C -0.024250 -0.026795 0.003521 0.010888 -0.002101 -0.020808 10 C 0.009840 0.005809 -0.000662 -0.000095 0.000609 0.000736 11 H 0.004582 0.001099 0.000073 -0.000622 0.000045 -0.000089 12 H -0.009848 -0.001178 0.000167 0.000203 -0.000059 -0.000094 13 H 0.022801 0.001380 -0.000161 -0.000023 0.000090 0.000367 14 C 0.001380 0.037996 -0.001594 -0.002806 0.002349 0.003931 15 H -0.000161 -0.001594 -0.001099 0.001735 -0.000091 0.000205 16 H -0.000023 -0.002806 0.001735 -0.005061 0.000188 -0.000380 17 H 0.000090 0.002349 -0.000091 0.000188 0.000643 0.000444 18 O 0.000367 0.003931 0.000205 -0.000380 0.000444 0.004238 19 O -0.000009 0.000595 -0.000009 -0.000122 0.000046 -0.000655 20 H -0.000043 -0.000483 0.000010 0.000007 -0.000013 -0.000292 21 O 0.002108 0.003787 -0.000139 -0.001207 0.000376 0.003167 22 H 0.001370 0.000472 0.000022 0.000032 -0.000022 -0.000145 19 20 21 22 1 H 0.000358 -0.000033 0.000539 -0.000008 2 C -0.000343 -0.000421 0.003714 0.000363 3 H 0.000145 -0.000011 0.000151 0.000017 4 H -0.000633 0.000070 -0.000293 0.000018 5 C 0.001888 0.000463 -0.007903 -0.003194 6 C -0.000445 -0.002256 0.019243 0.004540 7 H 0.000678 0.000167 0.002473 -0.000025 8 H -0.002933 -0.001134 -0.005746 0.000875 9 C -0.000593 0.004526 -0.132891 -0.026482 10 C -0.000003 0.000025 0.009424 0.005923 11 H -0.000013 0.000039 0.001163 0.000344 12 H -0.000091 0.000002 -0.000627 0.000114 13 H -0.000009 -0.000043 0.002108 0.001370 14 C 0.000595 -0.000483 0.003787 0.000472 15 H -0.000009 0.000010 -0.000139 0.000022 16 H -0.000122 0.000007 -0.001207 0.000032 17 H 0.000046 -0.000013 0.000376 -0.000022 18 O -0.000655 -0.000292 0.003167 -0.000145 19 O 0.002797 -0.000200 0.000588 0.000447 20 H -0.000200 -0.000698 -0.001024 0.000200 21 O 0.000588 -0.001024 0.162773 0.018973 22 H 0.000447 0.000200 0.018973 -0.017337 Mulliken charges and spin densities: 1 2 1 H 0.292841 -0.002379 2 C -1.501540 0.000310 3 H 0.261378 -0.001342 4 H 0.243177 -0.000001 5 C 2.075532 0.021425 6 C -0.370740 -0.053170 7 H 0.167339 -0.015196 8 H 0.395744 0.036812 9 C 0.368218 0.918225 10 C -0.944892 -0.036204 11 H 0.294573 -0.003716 12 H 0.276808 0.047257 13 H 0.279865 0.013252 14 C -1.299859 0.012728 15 H 0.286371 0.000735 16 H 0.308949 -0.001063 17 H 0.242933 -0.000057 18 O -0.616359 -0.003154 19 O -0.488899 0.001494 20 H 0.270263 -0.001099 21 O -0.564266 0.078647 22 H 0.022565 -0.013504 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.704145 -0.003412 5 C 2.075532 0.021425 6 C 0.192343 -0.031554 9 C 0.368218 0.918225 10 C -0.093646 0.020589 14 C -0.461606 0.012343 18 O -0.616359 -0.003154 19 O -0.218636 0.000395 21 O -0.541701 0.065143 APT charges: 1 1 H 0.012810 2 C -0.030839 3 H -0.004442 4 H -0.012177 5 C 0.473482 6 C -0.009768 7 H 0.000587 8 H -0.021464 9 C 0.353752 10 C 0.071699 11 H 0.015469 12 H -0.051590 13 H -0.025852 14 C -0.013439 15 H -0.004438 16 H 0.002856 17 H 0.001750 18 O -0.346122 19 O -0.338185 20 H 0.303618 21 O -0.640719 22 H 0.263011 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.034648 5 C 0.473482 6 C -0.030645 9 C 0.353752 10 C 0.009726 14 C -0.013271 18 O -0.346122 19 O -0.034567 21 O -0.377707 Electronic spatial extent (au): = 1327.5284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0990 Y= -1.9782 Z= 0.4968 Tot= 3.7100 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.7396 YY= -56.3015 ZZ= -57.0307 XY= 5.2272 XZ= -3.4586 YZ= -0.5620 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2843 YY= -1.2776 ZZ= -2.0067 XY= 5.2272 XZ= -3.4586 YZ= -0.5620 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.4083 YYY= 13.6192 ZZZ= -2.7823 XYY= 10.4006 XXY= 5.5625 XXZ= -8.7786 XZZ= 2.9226 YZZ= 4.7709 YYZ= -1.3731 XYZ= -6.4583 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -953.8636 YYYY= -478.9134 ZZZZ= -240.8897 XXXY= 29.9076 XXXZ= -14.1037 YYYX= 19.1096 YYYZ= -10.4498 ZZZX= 0.4139 ZZZY= -1.6549 XXYY= -250.0903 XXZZ= -202.1538 YYZZ= -120.7964 XXYZ= -8.5035 YYXZ= -9.0444 ZZXY= 4.3339 N-N= 5.134192138392D+02 E-N=-2.107560340092D+03 KE= 4.593118007831D+02 Exact polarizability: 99.901 0.830 91.767 -1.761 1.218 79.829 Approx polarizability: 94.317 0.962 99.773 -1.119 1.372 90.211 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00305 0.00109 0.00102 2 C(13) -0.00168 -1.89368 -0.67571 -0.63166 3 H(1) -0.00003 -0.13730 -0.04899 -0.04580 4 H(1) 0.00020 0.88883 0.31716 0.29648 5 C(13) 0.03879 43.60593 15.55968 14.54537 6 C(13) -0.02116 -23.79295 -8.48992 -7.93647 7 H(1) 0.00194 8.66325 3.09126 2.88975 8 H(1) 0.01205 53.86276 19.21957 17.96668 9 C(13) 0.08327 93.61072 33.40263 31.22517 10 C(13) -0.01135 -12.76230 -4.55391 -4.25705 11 H(1) 0.00235 10.48585 3.74161 3.49770 12 H(1) 0.02514 112.38148 40.10051 37.48643 13 H(1) 0.00923 41.25721 14.72160 13.76193 14 C(13) 0.00137 1.54490 0.55126 0.51532 15 H(1) 0.00014 0.62769 0.22398 0.20938 16 H(1) 0.00005 0.24481 0.08736 0.08166 17 H(1) -0.00013 -0.55988 -0.19978 -0.18676 18 O(17) 0.00239 -1.45146 -0.51792 -0.48416 19 O(17) 0.00010 -0.06276 -0.02239 -0.02093 20 H(1) 0.00003 0.12201 0.04354 0.04070 21 O(17) 0.01048 -6.35310 -2.26694 -2.11917 22 H(1) -0.00018 -0.82478 -0.29430 -0.27512 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.003275 -0.002178 -0.001097 2 Atom 0.005066 -0.003767 -0.001299 3 Atom 0.002285 -0.001389 -0.000896 4 Atom 0.003067 -0.001841 -0.001226 5 Atom 0.045400 -0.033216 -0.012185 6 Atom 0.011005 -0.012370 0.001365 7 Atom -0.001088 -0.000577 0.001665 8 Atom 0.002859 -0.006394 0.003535 9 Atom -0.364862 -0.519170 0.884032 10 Atom 0.017148 -0.004566 -0.012583 11 Atom -0.004183 0.012428 -0.008245 12 Atom 0.008035 -0.003569 -0.004466 13 Atom 0.013044 -0.006765 -0.006280 14 Atom 0.009245 -0.006184 -0.003060 15 Atom 0.000949 0.002314 -0.003263 16 Atom 0.003085 -0.001628 -0.001458 17 Atom 0.002824 -0.001994 -0.000830 18 Atom 0.009367 -0.005417 -0.003950 19 Atom -0.001754 -0.003132 0.004886 20 Atom 0.002456 0.003989 -0.006445 21 Atom -0.074670 -0.285862 0.360533 22 Atom 0.014629 -0.007060 -0.007569 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000603 -0.002002 0.000572 2 Atom 0.001198 -0.003841 -0.000207 3 Atom 0.001712 -0.001900 -0.000894 4 Atom 0.000476 -0.000395 0.000024 5 Atom 0.000944 0.034038 -0.000084 6 Atom 0.004859 -0.014882 -0.004078 7 Atom 0.008911 -0.008925 -0.007833 8 Atom -0.001168 -0.012024 0.001418 9 Atom 0.084158 0.511032 0.239718 10 Atom -0.016859 0.002881 -0.001860 11 Atom -0.012364 0.000799 -0.000285 12 Atom -0.007729 0.006178 -0.001778 13 Atom -0.006978 -0.008567 0.003706 14 Atom 0.006040 -0.003514 0.002238 15 Atom 0.004333 0.000382 0.000410 16 Atom 0.009429 0.006786 0.007837 17 Atom 0.002117 0.002443 0.001376 18 Atom -0.005049 0.001623 -0.002046 19 Atom -0.005859 -0.002317 0.003790 20 Atom -0.008454 -0.000156 0.000288 21 Atom 0.094627 0.364920 0.160318 22 Atom 0.020287 -0.014715 -0.008942 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0024 -1.304 -0.465 -0.435 -0.0787 0.8701 -0.4866 1 H(1) Bbb -0.0017 -0.909 -0.324 -0.303 0.3770 0.4779 0.7934 Bcc 0.0041 2.213 0.790 0.738 0.9229 -0.1210 -0.3656 Baa -0.0040 -0.538 -0.192 -0.179 -0.2336 0.9370 -0.2597 2 C(13) Bbb -0.0030 -0.401 -0.143 -0.134 0.3652 0.3321 0.8697 Bcc 0.0070 0.939 0.335 0.313 0.9011 0.1083 -0.4198 Baa -0.0021 -1.129 -0.403 -0.376 -0.2020 0.9129 0.3547 3 H(1) Bbb -0.0018 -0.941 -0.336 -0.314 0.4890 -0.2198 0.8442 Bcc 0.0039 2.070 0.739 0.690 0.8486 0.3440 -0.4020 Baa -0.0019 -1.010 -0.360 -0.337 -0.1027 0.9901 -0.0961 4 H(1) Bbb -0.0013 -0.669 -0.239 -0.223 0.0791 0.1044 0.9914 Bcc 0.0031 1.679 0.599 0.560 0.9916 0.0942 -0.0891 Baa -0.0333 -4.464 -1.593 -1.489 -0.0454 0.9960 0.0772 5 C(13) Bbb -0.0279 -3.748 -1.337 -1.250 -0.4184 -0.0891 0.9039 Bcc 0.0612 8.212 2.930 2.739 0.9071 0.0087 0.4208 Baa -0.0135 -1.818 -0.649 -0.606 -0.0796 0.9789 0.1883 6 C(13) Bbb -0.0094 -1.263 -0.451 -0.421 0.6018 -0.1034 0.7919 Bcc 0.0230 3.081 1.099 1.028 0.7947 0.1763 -0.5809 Baa -0.0100 -5.322 -1.899 -1.775 0.7952 -0.5597 0.2331 7 H(1) Bbb -0.0072 -3.828 -1.366 -1.277 0.2111 0.6160 0.7590 Bcc 0.0171 9.150 3.265 3.052 -0.5684 -0.5544 0.6080 Baa -0.0088 -4.717 -1.683 -1.573 0.7120 -0.0653 0.6992 8 H(1) Bbb -0.0065 -3.489 -1.245 -1.164 0.1053 0.9943 -0.0144 Bcc 0.0154 8.206 2.928 2.737 -0.6943 0.0838 0.7148 Baa -0.5590 -75.017 -26.768 -25.023 0.0545 0.9817 -0.1824 9 C(13) Bbb -0.5472 -73.424 -26.200 -24.492 0.9417 -0.1113 -0.3176 Bcc 1.1062 148.441 52.967 49.515 0.3321 0.1544 0.9305 Baa -0.0138 -1.856 -0.662 -0.619 0.4435 0.8588 0.2566 10 C(13) Bbb -0.0128 -1.719 -0.614 -0.574 -0.1971 -0.1858 0.9626 Bcc 0.0266 3.575 1.276 1.193 0.8743 -0.4775 0.0869 Baa -0.0109 -5.813 -2.074 -1.939 0.8646 0.4558 -0.2116 11 H(1) Bbb -0.0081 -4.341 -1.549 -1.448 0.1761 0.1194 0.9771 Bcc 0.0190 10.154 3.623 3.387 -0.4706 0.8821 -0.0230 Baa -0.0082 -4.381 -1.563 -1.461 0.5201 0.6567 -0.5461 12 H(1) Bbb -0.0058 -3.121 -1.114 -1.041 0.0096 0.6349 0.7726 Bcc 0.0141 7.502 2.677 2.502 0.8541 -0.4071 0.3239 Baa -0.0103 -5.505 -1.964 -1.836 0.1046 -0.6122 0.7838 13 H(1) Bbb -0.0084 -4.478 -1.598 -1.494 0.4442 0.7338 0.5139 Bcc 0.0187 9.983 3.562 3.330 0.8898 -0.2944 -0.3487 Baa -0.0099 -1.328 -0.474 -0.443 -0.3428 0.8265 -0.4466 14 C(13) Bbb -0.0019 -0.255 -0.091 -0.085 0.0160 0.4805 0.8768 Bcc 0.0118 1.583 0.565 0.528 0.9393 0.2934 -0.1780 Baa -0.0033 -1.759 -0.628 -0.587 -0.0722 -0.0171 0.9972 15 H(1) Bbb -0.0028 -1.469 -0.524 -0.490 0.7576 -0.6513 0.0437 Bcc 0.0061 3.229 1.152 1.077 0.6487 0.7587 0.0600 Baa -0.0101 -5.389 -1.923 -1.797 -0.3393 0.8139 -0.4716 16 H(1) Bbb -0.0062 -3.319 -1.184 -1.107 -0.6725 0.1407 0.7266 Bcc 0.0163 8.707 3.107 2.904 0.6578 0.5637 0.4996 Baa -0.0030 -1.588 -0.567 -0.530 -0.1651 0.9050 -0.3920 17 H(1) Bbb -0.0020 -1.056 -0.377 -0.352 -0.5255 0.2556 0.8115 Bcc 0.0050 2.644 0.943 0.882 0.8346 0.3400 0.4334 Baa -0.0076 0.551 0.197 0.184 0.2266 0.8897 0.3964 18 O(17) Bbb -0.0036 0.262 0.093 0.087 -0.2461 -0.3415 0.9071 Bcc 0.0112 -0.813 -0.290 -0.271 0.9424 -0.3031 0.1415 Baa -0.0085 0.614 0.219 0.205 0.6313 0.7679 -0.1083 19 O(17) Bbb -0.0001 0.004 0.001 0.001 0.6389 -0.4358 0.6339 Bcc 0.0085 -0.618 -0.220 -0.206 -0.4396 0.4694 0.7658 Baa -0.0065 -3.444 -1.229 -1.149 -0.0373 -0.0577 0.9976 20 H(1) Bbb -0.0053 -2.807 -1.002 -0.936 0.7375 0.6720 0.0665 Bcc 0.0117 6.251 2.231 2.085 -0.6743 0.7383 0.0175 Baa -0.3249 23.509 8.389 7.842 -0.1619 0.9765 -0.1422 21 O(17) Bbb -0.2817 20.386 7.274 6.800 0.8599 0.0689 -0.5058 Bcc 0.6066 -43.895 -15.663 -14.642 0.4841 0.2042 0.8509 Baa -0.0192 -10.256 -3.659 -3.421 -0.5075 0.8614 0.0203 22 H(1) Bbb -0.0147 -7.849 -2.801 -2.618 0.3398 0.1784 0.9234 Bcc 0.0339 18.105 6.460 6.039 0.7919 0.4755 -0.3832 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.0192 -3.8698 0.0011 0.0011 0.0013 7.7593 Low frequencies --- 51.4450 105.5835 135.6438 Diagonal vibrational polarizability: 22.0278823 13.1208748 19.2562629 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 -- 51.4391 105.5719 135.6374 Red. masses -- 3.7118 2.6747 1.6320 Frc consts -- 0.0058 0.0176 0.0177 IR Inten -- 0.4938 1.1529 0.2220 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.08 0.08 -0.13 -0.14 -0.01 -0.03 0.04 -0.05 2 6 0.03 -0.04 0.02 -0.02 -0.11 -0.06 -0.04 0.04 -0.05 3 1 0.04 -0.08 -0.04 0.00 -0.14 -0.10 -0.11 0.04 -0.05 4 1 0.00 0.01 0.05 0.02 -0.14 -0.11 -0.01 0.09 -0.09 5 6 -0.01 0.01 -0.02 0.02 0.03 0.02 0.00 -0.01 0.01 6 6 0.01 -0.04 -0.06 -0.03 0.13 0.08 -0.01 -0.06 0.05 7 1 0.00 -0.05 -0.09 -0.06 0.19 0.22 -0.02 -0.08 0.00 8 1 0.05 -0.05 -0.04 -0.06 0.24 -0.03 -0.03 -0.10 0.08 9 6 0.02 -0.07 -0.07 -0.01 0.00 0.06 -0.02 -0.02 0.07 10 6 0.12 0.04 0.28 -0.10 -0.12 -0.02 0.04 0.06 -0.04 11 1 0.24 0.00 0.35 -0.22 -0.10 0.22 0.11 0.02 0.42 12 1 -0.08 0.22 0.40 0.08 -0.04 -0.16 0.34 0.44 -0.31 13 1 0.28 0.00 0.38 -0.24 -0.33 -0.17 -0.28 -0.18 -0.34 14 6 -0.05 0.07 -0.09 0.19 0.05 -0.01 -0.01 0.00 0.00 15 1 -0.04 0.04 -0.14 0.29 0.04 -0.03 -0.10 -0.01 0.00 16 1 -0.07 0.10 -0.12 0.20 0.18 0.02 0.04 -0.06 0.06 17 1 -0.08 0.11 -0.05 0.20 -0.04 -0.03 0.04 0.06 -0.05 18 8 -0.05 0.06 0.05 -0.04 0.04 0.04 0.08 0.00 0.01 19 8 0.00 0.02 0.11 -0.06 0.03 0.05 0.05 -0.01 0.03 20 1 0.00 0.02 0.03 -0.08 0.08 0.00 0.06 -0.02 0.07 21 8 -0.06 -0.07 -0.24 0.06 -0.03 -0.12 -0.10 -0.02 -0.04 22 1 -0.03 -0.09 -0.20 0.04 -0.15 -0.19 -0.14 -0.01 -0.09 4 5 6 A A A Frequencies -- 178.6268 193.1740 212.8675 Red. masses -- 1.8668 2.3473 1.3279 Frc consts -- 0.0351 0.0516 0.0355 IR Inten -- 1.2366 4.5815 1.6489 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.04 -0.09 0.24 -0.06 0.23 0.15 -0.22 0.28 2 6 -0.05 0.02 -0.06 0.02 0.11 -0.03 -0.02 -0.04 0.00 3 1 -0.11 0.03 -0.04 -0.24 -0.10 -0.29 -0.19 -0.25 -0.28 4 1 0.00 0.01 -0.13 0.01 0.54 -0.07 -0.04 0.33 -0.02 5 6 0.01 -0.01 0.03 0.04 0.02 0.01 -0.02 -0.01 0.00 6 6 -0.01 -0.01 0.06 0.04 -0.04 0.02 -0.02 0.02 0.00 7 1 0.02 -0.01 0.04 0.01 -0.04 0.02 -0.01 0.03 0.03 8 1 -0.01 -0.02 0.06 0.07 -0.03 0.02 -0.03 0.04 -0.02 9 6 -0.05 0.01 -0.01 0.03 -0.05 0.00 -0.02 0.02 0.00 10 6 -0.05 0.02 -0.03 0.04 -0.03 -0.02 -0.03 0.03 0.01 11 1 -0.05 0.04 -0.51 0.05 -0.03 -0.13 -0.02 0.02 0.03 12 1 -0.27 -0.35 0.18 0.00 -0.11 0.02 -0.02 0.04 0.00 13 1 0.17 0.35 0.21 0.08 0.05 0.03 -0.03 0.01 0.00 14 6 0.07 -0.02 0.04 0.01 0.00 0.03 -0.01 -0.01 0.00 15 1 -0.05 -0.01 0.06 0.24 0.02 0.05 0.40 -0.01 0.01 16 1 0.15 -0.08 0.15 -0.10 0.11 -0.12 -0.20 0.22 -0.25 17 1 0.15 0.02 -0.06 -0.10 -0.13 0.18 -0.20 -0.26 0.25 18 8 0.09 0.00 0.03 0.12 0.01 -0.01 -0.02 -0.01 0.00 19 8 0.09 -0.02 0.06 -0.23 0.00 0.00 0.12 -0.01 -0.01 20 1 0.09 -0.03 0.06 -0.26 0.15 0.19 0.14 -0.07 -0.09 21 8 -0.10 0.01 -0.09 -0.02 -0.04 -0.01 -0.01 0.02 0.00 22 1 -0.20 0.00 -0.23 -0.07 -0.02 -0.06 0.00 0.02 0.01 7 8 9 A A A Frequencies -- 246.6107 257.7284 307.5303 Red. masses -- 1.1704 3.0447 2.7037 Frc consts -- 0.0419 0.1192 0.1507 IR Inten -- 0.0707 1.2872 10.7414 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 0.20 -0.26 0.21 -0.24 0.35 -0.23 0.02 -0.08 2 6 0.02 0.02 0.01 0.08 -0.09 0.12 -0.14 0.02 -0.07 3 1 0.20 0.23 0.29 0.10 -0.25 -0.09 -0.25 0.01 -0.06 4 1 0.02 -0.35 0.05 0.02 0.11 0.20 -0.05 0.04 -0.21 5 6 0.01 0.01 0.00 0.02 0.02 0.05 -0.05 0.04 0.04 6 6 0.00 -0.04 0.02 0.00 -0.05 0.07 0.00 -0.03 0.00 7 1 -0.02 -0.05 -0.01 -0.05 -0.08 0.02 -0.06 -0.05 -0.03 8 1 0.00 -0.05 0.04 0.00 -0.09 0.11 0.11 -0.04 0.02 9 6 -0.01 -0.03 0.03 0.00 -0.05 0.11 0.04 -0.10 -0.03 10 6 0.01 -0.01 -0.01 0.02 -0.02 -0.02 0.16 0.05 -0.07 11 1 0.02 -0.01 -0.05 0.03 -0.02 -0.18 0.36 0.01 -0.20 12 1 0.01 -0.04 -0.01 0.04 -0.16 -0.02 0.13 0.07 -0.05 13 1 0.00 0.04 0.00 -0.01 0.13 0.00 0.13 0.27 -0.04 14 6 0.02 0.03 -0.02 0.05 0.12 -0.07 0.09 0.00 0.10 15 1 0.46 0.02 -0.04 -0.18 0.05 -0.21 0.16 0.04 0.17 16 1 -0.17 0.30 -0.28 0.16 0.10 0.10 0.14 0.05 0.17 17 1 -0.17 -0.22 0.23 0.17 0.34 -0.22 0.14 -0.15 0.03 18 8 0.02 0.01 0.00 -0.04 -0.01 0.01 -0.16 0.03 0.03 19 8 0.00 0.03 -0.03 0.01 0.12 -0.21 0.01 0.07 -0.02 20 1 0.01 0.00 0.03 0.04 0.01 -0.13 0.02 0.00 -0.12 21 8 -0.06 -0.03 0.01 -0.12 -0.05 0.01 0.02 -0.10 0.01 22 1 -0.10 0.00 -0.04 -0.19 -0.02 -0.08 0.28 -0.07 0.37 10 11 12 A A A Frequencies -- 323.1008 342.2193 349.9880 Red. masses -- 2.8073 1.2818 3.2812 Frc consts -- 0.1727 0.0884 0.2368 IR Inten -- 12.2795 52.5050 4.5736 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.05 -0.08 0.03 0.01 0.00 0.39 0.27 0.00 2 6 -0.06 -0.06 -0.06 0.02 0.00 0.01 0.08 0.20 0.05 3 1 -0.06 -0.05 -0.04 0.03 0.01 0.02 -0.04 0.24 0.11 4 1 -0.01 -0.13 -0.13 0.01 -0.01 0.03 -0.03 0.40 0.19 5 6 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.02 -0.02 -0.09 6 6 0.00 0.04 0.07 -0.01 0.01 0.02 -0.03 0.00 -0.03 7 1 -0.02 0.07 0.13 0.01 0.01 0.03 -0.09 -0.03 -0.08 8 1 -0.14 0.06 0.03 -0.05 0.01 0.02 -0.13 -0.07 0.01 9 6 0.12 0.04 0.24 0.00 0.02 0.06 0.05 0.01 0.17 10 6 0.10 0.03 -0.03 -0.02 0.01 -0.01 0.01 -0.02 0.00 11 1 0.11 0.04 -0.31 -0.06 0.02 -0.08 -0.05 0.00 -0.12 12 1 0.21 -0.23 -0.07 0.02 -0.11 -0.02 0.11 -0.19 -0.05 13 1 0.03 0.27 -0.03 -0.05 0.04 -0.02 -0.05 0.05 -0.03 14 6 -0.18 0.01 -0.03 -0.02 0.01 -0.03 0.12 -0.02 -0.08 15 1 -0.18 -0.01 -0.07 -0.03 -0.01 -0.06 0.15 -0.03 -0.09 16 1 -0.27 -0.04 -0.17 -0.04 0.02 -0.05 0.19 0.07 0.03 17 1 -0.28 0.10 0.10 -0.04 0.05 0.00 0.20 -0.10 -0.19 18 8 -0.01 -0.02 0.00 0.05 -0.02 0.00 -0.19 -0.02 -0.06 19 8 -0.02 -0.02 0.00 0.00 -0.02 0.01 0.02 -0.13 0.09 20 1 -0.02 -0.01 -0.02 -0.03 0.10 -0.13 0.03 -0.17 -0.08 21 8 0.11 0.01 -0.07 -0.05 0.01 -0.09 -0.03 0.01 -0.02 22 1 -0.10 -0.13 -0.40 0.59 -0.03 0.75 -0.08 -0.02 -0.10 13 14 15 A A A Frequencies -- 388.6492 421.5056 465.8416 Red. masses -- 2.8255 1.9139 2.5782 Frc consts -- 0.2515 0.2003 0.3296 IR Inten -- 2.5286 1.2994 16.6605 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.17 -0.07 0.10 -0.01 0.04 -0.09 0.06 -0.16 2 6 -0.12 0.08 0.05 0.05 0.00 0.03 0.01 0.02 -0.09 3 1 -0.31 0.15 0.16 0.13 0.00 0.02 -0.18 0.04 -0.04 4 1 -0.06 0.15 -0.05 -0.01 -0.02 0.13 0.14 0.05 -0.29 5 6 -0.03 -0.08 0.13 0.00 0.00 -0.04 0.09 -0.02 0.04 6 6 0.02 0.00 0.07 -0.07 0.15 0.03 0.13 0.08 0.01 7 1 0.12 0.03 0.12 -0.18 0.34 0.45 0.09 0.18 0.24 8 1 0.06 0.05 0.02 -0.08 0.50 -0.30 0.16 0.27 -0.16 9 6 -0.04 0.01 -0.10 -0.05 -0.10 -0.04 0.11 -0.01 -0.05 10 6 -0.01 0.05 0.00 0.05 0.05 -0.03 0.07 -0.13 0.01 11 1 0.06 0.03 0.05 0.27 -0.01 -0.10 -0.15 -0.07 0.09 12 1 -0.09 0.16 0.03 0.01 0.14 -0.01 0.06 -0.21 0.02 13 1 0.03 0.04 0.03 0.03 0.23 -0.01 0.12 -0.33 0.00 14 6 0.03 0.14 -0.12 -0.02 0.00 -0.04 -0.05 0.03 -0.01 15 1 0.07 -0.05 -0.45 -0.06 -0.01 -0.05 -0.12 -0.01 -0.08 16 1 0.04 0.42 -0.07 -0.01 -0.03 -0.03 -0.11 -0.03 -0.11 17 1 0.06 0.34 -0.14 -0.01 0.04 -0.04 -0.12 0.19 0.09 18 8 0.02 -0.15 0.07 0.04 0.01 -0.04 -0.09 -0.04 0.04 19 8 -0.01 -0.10 -0.05 0.01 -0.05 0.04 0.02 -0.02 0.00 20 1 -0.02 -0.04 -0.09 0.01 -0.02 0.05 0.03 -0.08 -0.07 21 8 0.10 0.01 0.00 -0.03 -0.10 0.06 -0.17 0.05 0.05 22 1 0.04 -0.06 -0.09 -0.05 -0.06 0.05 -0.16 0.32 0.15 16 17 18 A A A Frequencies -- 535.6979 561.3990 609.3512 Red. masses -- 3.1398 2.8368 1.1691 Frc consts -- 0.5309 0.5268 0.2558 IR Inten -- 4.6129 9.3817 110.5191 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 -0.17 0.24 -0.01 -0.05 -0.06 -0.04 -0.02 0.05 2 6 -0.10 -0.04 0.07 0.14 0.01 -0.12 -0.04 -0.01 0.03 3 1 0.16 -0.13 -0.08 0.16 -0.04 -0.18 0.01 -0.01 0.02 4 1 -0.13 -0.20 0.13 0.22 -0.05 -0.23 -0.06 -0.03 0.07 5 6 -0.10 0.16 0.00 0.13 0.10 0.01 -0.03 0.01 0.00 6 6 0.00 0.05 -0.06 0.04 -0.01 0.11 -0.01 -0.01 -0.04 7 1 -0.09 -0.04 -0.22 -0.01 -0.14 -0.15 -0.02 0.00 -0.01 8 1 0.12 -0.08 0.08 0.11 -0.18 0.26 -0.01 0.02 -0.07 9 6 0.07 0.00 0.00 -0.10 -0.03 -0.02 0.02 0.00 0.00 10 6 0.07 -0.06 0.00 -0.09 0.07 0.00 0.04 -0.03 0.00 11 1 -0.02 -0.04 0.00 0.06 0.03 0.00 0.00 -0.02 0.00 12 1 0.10 -0.12 -0.01 -0.14 0.19 0.02 0.04 -0.05 -0.01 13 1 0.07 -0.12 -0.02 -0.09 0.16 0.02 0.04 -0.05 0.00 14 6 0.01 0.17 0.11 -0.03 0.12 0.09 0.00 0.01 0.00 15 1 0.06 0.18 0.10 -0.11 0.13 0.10 0.03 0.01 0.02 16 1 0.06 0.27 0.19 -0.12 -0.01 -0.06 0.03 0.04 0.05 17 1 0.07 0.10 0.02 -0.13 0.25 0.23 0.03 -0.05 -0.04 18 8 0.06 -0.02 -0.14 -0.09 -0.02 -0.06 0.04 0.00 -0.01 19 8 0.01 -0.18 0.00 0.00 -0.12 0.02 0.00 -0.02 0.04 20 1 0.04 -0.30 0.35 -0.05 0.11 -0.44 -0.12 0.50 -0.81 21 8 -0.04 0.03 0.00 0.03 -0.07 0.02 -0.02 0.02 0.02 22 1 -0.02 0.15 0.07 0.00 -0.18 -0.05 -0.12 0.01 -0.11 19 20 21 A A A Frequencies -- 769.6935 835.5439 886.7973 Red. masses -- 4.1214 3.8703 2.0595 Frc consts -- 1.4386 1.5920 0.9543 IR Inten -- 2.4729 4.9474 5.2020 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.06 0.17 -0.31 -0.02 0.10 -0.13 0.00 0.05 2 6 -0.12 0.00 0.07 -0.11 -0.01 0.11 -0.02 0.01 0.05 3 1 0.05 -0.02 0.03 -0.27 -0.03 0.09 -0.10 -0.01 0.02 4 1 -0.23 -0.06 0.24 0.02 -0.02 -0.10 0.07 0.01 -0.08 5 6 -0.01 0.02 -0.02 0.06 0.00 0.02 0.06 0.07 0.03 6 6 0.15 0.02 0.34 0.24 0.05 -0.17 -0.07 0.21 -0.04 7 1 0.19 -0.10 0.10 0.29 0.10 -0.07 -0.11 -0.08 -0.63 8 1 0.25 -0.11 0.46 0.31 0.13 -0.22 0.04 -0.26 0.39 9 6 -0.02 0.00 -0.09 0.08 0.01 0.10 -0.02 0.00 -0.01 10 6 0.03 -0.03 -0.03 -0.19 0.15 0.04 0.03 -0.05 0.01 11 1 0.04 -0.04 0.07 -0.29 0.19 -0.03 0.18 -0.09 -0.05 12 1 -0.11 0.06 0.06 -0.05 0.03 -0.03 0.09 0.00 -0.04 13 1 0.15 -0.12 0.04 -0.29 0.19 -0.02 -0.05 0.08 -0.02 14 6 0.00 -0.14 -0.13 0.01 -0.04 -0.03 0.04 -0.09 -0.08 15 1 -0.03 -0.17 -0.18 0.00 -0.08 -0.09 -0.08 -0.11 -0.11 16 1 -0.03 -0.18 -0.19 -0.01 -0.04 -0.06 -0.07 -0.23 -0.25 17 1 -0.02 -0.11 -0.10 0.00 0.03 -0.01 -0.06 0.07 0.07 18 8 -0.04 0.11 -0.20 0.00 0.04 -0.08 0.02 -0.04 0.07 19 8 0.00 0.01 0.05 0.00 0.00 0.02 0.00 -0.01 -0.01 20 1 0.00 0.03 -0.05 -0.01 0.03 -0.01 -0.01 0.02 -0.02 21 8 0.00 0.03 0.00 -0.04 -0.19 0.03 -0.02 -0.04 0.01 22 1 0.03 0.07 0.04 -0.08 -0.13 0.00 -0.04 0.05 0.01 22 23 24 A A A Frequencies -- 905.2196 945.6879 973.7230 Red. masses -- 2.4674 1.4857 1.8241 Frc consts -- 1.1913 0.7828 1.0190 IR Inten -- 15.5901 0.5470 4.8763 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.08 -0.14 -0.23 -0.09 0.15 0.58 0.08 -0.25 2 6 0.01 -0.07 0.06 0.08 0.08 -0.04 -0.01 -0.07 -0.11 3 1 -0.38 0.02 0.21 0.28 -0.08 -0.28 0.10 0.11 0.12 4 1 0.14 0.11 -0.16 0.18 -0.15 -0.16 -0.30 0.12 0.31 5 6 0.08 -0.14 0.08 -0.07 0.00 0.07 -0.10 -0.08 -0.02 6 6 -0.10 -0.01 -0.05 0.00 0.03 -0.01 0.05 0.12 0.02 7 1 -0.09 -0.03 -0.08 0.06 0.01 -0.06 0.28 0.01 -0.26 8 1 -0.16 -0.06 -0.02 0.05 -0.02 0.04 0.08 -0.11 0.23 9 6 -0.03 0.00 -0.01 0.00 0.01 0.00 0.02 0.03 -0.01 10 6 0.03 -0.04 0.00 0.00 0.00 0.01 0.01 0.01 0.01 11 1 0.10 -0.05 -0.03 0.00 0.00 -0.02 -0.07 0.04 -0.02 12 1 0.06 -0.02 -0.02 0.04 -0.02 -0.01 0.06 -0.06 -0.02 13 1 -0.01 0.02 -0.01 -0.03 0.02 -0.01 -0.03 -0.01 -0.02 14 6 0.04 0.00 0.12 -0.07 -0.09 0.03 -0.03 0.04 0.06 15 1 -0.07 -0.25 -0.34 0.15 -0.31 -0.38 0.01 0.01 0.00 16 1 -0.09 0.19 -0.06 0.05 0.45 0.25 0.01 0.18 0.13 17 1 -0.05 0.49 0.26 0.14 -0.02 -0.25 0.01 0.06 0.01 18 8 0.00 0.07 -0.18 0.00 -0.02 -0.02 0.02 -0.03 -0.01 19 8 0.00 0.05 0.05 0.00 0.04 0.02 0.00 0.04 0.02 20 1 0.00 0.05 0.04 0.01 0.01 0.00 0.00 0.03 -0.03 21 8 0.00 0.03 -0.01 0.00 -0.01 0.00 -0.02 -0.08 0.02 22 1 0.01 0.00 -0.01 -0.01 0.01 0.00 -0.05 0.04 0.01 25 26 27 A A A Frequencies -- 1004.3547 1021.5771 1025.3943 Red. masses -- 1.5139 1.4111 3.7092 Frc consts -- 0.8998 0.8677 2.2978 IR Inten -- 6.1441 1.4270 3.9297 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.02 0.04 0.03 -0.04 0.06 0.06 0.10 -0.21 2 6 0.00 0.01 0.00 -0.02 0.02 -0.03 0.07 -0.08 0.04 3 1 0.05 -0.01 -0.03 0.16 0.01 -0.06 -0.39 0.01 0.19 4 1 -0.01 -0.02 0.02 -0.11 -0.04 0.12 0.25 0.14 -0.26 5 6 0.01 0.02 0.01 0.00 0.01 0.01 -0.03 -0.06 0.03 6 6 -0.08 -0.01 0.03 0.00 -0.04 0.00 0.00 0.05 0.03 7 1 -0.22 -0.03 0.02 0.05 0.01 0.08 0.11 0.00 -0.09 8 1 -0.07 -0.02 0.04 0.13 0.05 -0.05 -0.05 -0.07 0.13 9 6 0.03 0.03 -0.04 -0.04 -0.03 -0.08 -0.01 0.02 -0.02 10 6 0.07 0.13 -0.02 0.01 0.01 0.14 0.02 0.01 0.01 11 1 -0.63 0.31 0.06 -0.09 0.05 -0.27 -0.06 0.03 -0.03 12 1 0.02 -0.32 0.07 0.52 -0.33 -0.20 0.07 -0.08 -0.01 13 1 0.22 -0.42 -0.05 -0.49 0.21 -0.18 -0.01 -0.04 -0.03 14 6 0.03 -0.02 0.00 0.03 -0.02 0.01 -0.09 -0.02 0.00 15 1 -0.04 -0.07 -0.08 -0.05 -0.05 -0.06 0.15 -0.02 0.01 16 1 -0.04 -0.04 -0.09 -0.04 -0.06 -0.10 0.09 0.20 0.28 17 1 -0.03 0.11 0.08 -0.03 0.11 0.09 0.11 -0.30 -0.28 18 8 0.00 0.00 0.01 -0.01 0.03 0.02 0.02 0.29 0.09 19 8 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.21 -0.14 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.12 0.00 21 8 0.00 -0.08 0.01 0.01 0.03 0.00 -0.01 -0.03 0.01 22 1 -0.01 -0.10 -0.02 0.00 0.03 -0.02 -0.02 -0.01 0.00 28 29 30 A A A Frequencies -- 1035.5516 1129.8039 1156.2873 Red. masses -- 1.7273 1.5430 1.4682 Frc consts -- 1.0914 1.1604 1.1565 IR Inten -- 0.3411 2.1232 73.0870 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.07 0.11 -0.21 -0.08 0.21 -0.09 -0.04 0.09 2 6 -0.06 0.04 -0.07 -0.02 0.08 0.01 -0.01 0.03 0.01 3 1 0.35 0.02 -0.13 0.17 -0.05 -0.17 0.06 -0.02 -0.06 4 1 -0.28 -0.09 0.29 -0.01 -0.14 0.02 -0.01 -0.06 0.02 5 6 0.00 0.00 0.00 0.04 -0.10 -0.01 0.04 -0.05 -0.01 6 6 0.01 -0.02 -0.05 0.00 0.02 -0.02 -0.05 -0.01 0.05 7 1 -0.01 0.01 0.03 0.61 0.08 -0.02 -0.04 -0.03 0.02 8 1 0.07 0.04 -0.08 -0.48 -0.07 -0.03 -0.41 -0.09 0.05 9 6 0.03 -0.01 0.06 -0.08 0.10 -0.01 0.13 0.00 -0.05 10 6 -0.03 -0.02 -0.05 0.06 -0.04 0.00 -0.06 0.01 0.01 11 1 0.13 -0.07 0.11 0.09 -0.05 -0.02 0.00 0.00 -0.01 12 1 -0.23 0.21 0.07 0.07 -0.06 -0.01 -0.03 0.11 -0.02 13 1 0.15 0.00 0.09 0.09 -0.10 0.00 -0.13 0.18 0.01 14 6 0.07 -0.06 0.06 0.02 0.05 -0.01 0.00 0.02 0.00 15 1 -0.10 -0.26 -0.30 -0.02 0.13 0.15 0.01 0.04 0.05 16 1 -0.11 0.03 -0.18 0.02 -0.10 -0.02 0.02 0.00 0.03 17 1 -0.05 0.39 0.23 -0.04 -0.01 0.07 -0.01 -0.01 0.01 18 8 -0.01 0.10 0.08 -0.02 0.02 0.00 0.00 0.01 0.00 19 8 0.00 -0.07 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 -0.02 0.03 0.00 0.00 0.01 0.04 -0.01 0.01 -0.05 21 8 0.00 0.01 0.00 -0.02 -0.05 0.02 0.03 -0.07 -0.02 22 1 0.01 0.00 0.01 0.01 -0.25 0.00 -0.11 0.81 0.07 31 32 33 A A A Frequencies -- 1217.0597 1255.6317 1288.3154 Red. masses -- 2.2513 2.4999 3.1668 Frc consts -- 1.9648 2.3221 3.0969 IR Inten -- 13.8080 54.3930 75.8901 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.03 0.04 0.19 -0.12 0.17 0.29 0.03 -0.17 2 6 -0.08 -0.03 0.01 -0.07 0.03 -0.07 -0.01 -0.09 -0.05 3 1 -0.13 0.06 0.15 0.28 0.07 -0.03 0.04 0.14 0.24 4 1 -0.24 0.04 0.23 -0.25 -0.12 0.23 -0.10 0.24 0.06 5 6 0.22 0.07 -0.16 0.19 -0.11 0.21 0.05 0.26 0.18 6 6 0.06 0.01 0.02 -0.06 0.03 -0.05 -0.07 -0.11 -0.04 7 1 -0.25 -0.06 -0.07 -0.34 -0.02 -0.09 0.35 0.10 0.29 8 1 -0.46 -0.02 -0.06 0.28 -0.02 0.05 -0.18 0.03 -0.16 9 6 -0.03 0.01 -0.03 0.02 -0.04 0.01 -0.01 0.20 -0.01 10 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.05 0.00 11 1 0.01 -0.01 -0.04 -0.03 0.02 0.02 0.20 -0.10 -0.02 12 1 0.03 -0.02 -0.01 -0.04 0.01 0.01 0.12 0.02 -0.08 13 1 -0.04 0.00 -0.03 0.01 0.00 0.00 0.10 0.00 0.07 14 6 -0.09 -0.04 0.07 -0.08 0.05 -0.08 -0.02 -0.05 -0.03 15 1 0.21 -0.15 -0.16 0.18 0.17 0.17 0.07 -0.16 -0.20 16 1 0.02 0.39 0.25 0.14 -0.12 0.23 -0.03 -0.12 -0.07 17 1 0.15 0.07 -0.23 0.01 -0.36 -0.19 0.07 -0.15 -0.17 18 8 -0.01 -0.03 0.05 -0.02 0.03 -0.05 -0.01 -0.02 -0.04 19 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 20 1 0.01 -0.02 0.02 -0.01 0.04 0.07 0.00 0.00 0.03 21 8 -0.01 0.01 0.01 0.00 0.03 0.00 0.00 -0.10 0.00 22 1 0.03 -0.21 -0.01 0.02 -0.14 -0.02 -0.04 0.15 0.03 34 35 36 A A A Frequencies -- 1330.6633 1357.9483 1404.0352 Red. masses -- 1.6554 1.6629 1.3299 Frc consts -- 1.7270 1.8067 1.5447 IR Inten -- 1.7909 39.3169 10.7383 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.01 0.01 -0.12 -0.03 0.07 -0.23 -0.14 0.12 2 6 -0.02 -0.01 0.01 0.01 0.02 0.02 0.07 0.00 -0.05 3 1 -0.04 0.03 0.06 -0.14 -0.03 -0.03 -0.25 0.12 0.16 4 1 -0.04 0.03 0.03 -0.01 -0.10 0.05 -0.13 0.03 0.24 5 6 0.08 0.04 -0.05 0.04 -0.06 -0.10 -0.02 0.03 0.03 6 6 -0.11 0.00 -0.02 -0.08 -0.03 0.02 -0.03 0.00 -0.01 7 1 0.74 0.12 0.03 -0.14 0.01 0.12 0.13 0.07 0.12 8 1 0.33 0.01 0.05 0.73 0.07 0.08 -0.07 -0.10 0.09 9 6 -0.07 -0.14 0.07 -0.01 0.17 0.00 0.07 -0.01 -0.02 10 6 0.03 0.04 -0.02 -0.03 -0.02 0.00 0.02 -0.04 0.01 11 1 -0.11 0.07 0.09 0.24 -0.09 0.01 -0.25 0.05 -0.09 12 1 -0.10 -0.12 0.09 0.20 -0.05 -0.14 -0.13 0.28 0.06 13 1 0.02 -0.11 -0.05 0.18 -0.04 0.13 -0.15 0.18 -0.06 14 6 -0.03 -0.02 0.01 -0.02 -0.02 -0.01 0.01 -0.08 -0.06 15 1 0.10 0.00 0.02 0.05 0.09 0.16 -0.04 0.15 0.33 16 1 0.01 0.10 0.07 0.06 0.19 0.13 0.10 0.30 0.12 17 1 0.04 0.07 -0.08 -0.04 0.18 0.06 -0.13 0.27 0.15 18 8 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.08 -0.06 -0.01 0.04 0.02 0.00 0.00 0.00 21 8 0.03 0.03 -0.02 0.00 -0.07 0.00 -0.02 0.01 0.01 22 1 -0.02 0.37 0.02 -0.03 0.08 0.01 0.02 -0.24 -0.02 37 38 39 A A A Frequencies -- 1409.5562 1421.1399 1430.0403 Red. masses -- 1.4376 1.2813 1.8128 Frc consts -- 1.6829 1.5246 2.1842 IR Inten -- 18.8508 8.4564 44.1219 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 0.19 -0.17 0.26 0.14 -0.14 0.08 0.03 -0.01 2 6 -0.08 0.00 0.07 -0.07 -0.02 0.04 -0.02 0.00 0.01 3 1 0.30 -0.15 -0.18 0.35 -0.07 -0.09 0.05 -0.03 -0.04 4 1 0.17 0.01 -0.30 0.14 0.09 -0.28 0.03 -0.04 -0.06 5 6 0.03 0.00 -0.05 0.00 0.02 0.03 0.00 -0.01 0.00 6 6 -0.08 0.00 0.01 0.03 0.00 -0.01 0.06 -0.02 -0.01 7 1 0.17 0.10 0.18 -0.07 -0.02 -0.03 -0.24 -0.08 -0.09 8 1 0.15 -0.13 0.16 -0.16 0.00 -0.04 0.14 0.14 -0.13 9 6 0.10 0.02 -0.04 -0.02 -0.02 0.01 -0.15 0.08 0.06 10 6 0.01 -0.05 0.01 -0.02 0.03 0.00 0.16 -0.08 0.00 11 1 -0.27 0.05 -0.13 0.15 -0.03 0.05 -0.39 0.07 -0.05 12 1 -0.09 0.36 0.02 0.05 -0.17 -0.02 -0.35 0.24 0.28 13 1 -0.12 0.23 -0.02 0.06 -0.11 0.02 -0.33 0.19 -0.26 14 6 -0.01 0.01 0.03 0.00 -0.09 -0.07 0.00 0.00 -0.01 15 1 0.07 -0.03 -0.06 0.01 0.18 0.39 -0.02 0.02 0.03 16 1 -0.05 -0.05 -0.04 0.13 0.34 0.16 0.02 0.04 0.03 17 1 0.07 -0.01 -0.09 -0.14 0.35 0.15 -0.03 0.01 0.03 18 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.03 0.02 -0.01 0.08 0.05 21 8 -0.03 0.01 0.01 0.01 0.00 0.00 0.03 -0.04 -0.02 22 1 0.03 -0.32 -0.02 -0.01 0.07 0.00 -0.04 0.37 0.03 40 41 42 A A A Frequencies -- 1467.7222 1471.9458 1479.1720 Red. masses -- 1.1121 1.1056 1.0527 Frc consts -- 1.4116 1.4113 1.3571 IR Inten -- 47.0357 7.1481 5.0511 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.01 0.02 0.02 0.10 -0.13 -0.02 -0.06 0.07 2 6 0.00 0.00 0.00 0.02 0.01 0.01 -0.01 -0.01 0.00 3 1 -0.02 0.00 0.00 -0.15 -0.13 -0.17 0.10 0.08 0.11 4 1 0.01 -0.04 -0.01 -0.06 -0.14 0.13 0.03 0.10 -0.07 5 6 0.00 -0.01 0.01 -0.01 0.01 0.01 0.01 0.00 -0.01 6 6 0.01 0.00 -0.01 0.04 0.02 -0.07 0.00 0.00 0.01 7 1 -0.07 0.01 0.02 -0.13 0.23 0.45 0.02 -0.04 -0.07 8 1 -0.01 -0.02 0.00 -0.05 -0.41 0.32 0.00 0.06 -0.05 9 6 -0.01 0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.01 10 6 0.01 -0.01 0.00 0.02 0.01 -0.02 0.01 -0.03 -0.05 11 1 0.00 0.00 -0.05 0.04 -0.02 0.28 -0.24 0.01 0.59 12 1 0.00 0.03 0.00 -0.05 -0.25 0.06 0.16 -0.21 -0.10 13 1 0.00 -0.03 -0.01 -0.07 0.14 -0.03 0.12 0.57 0.20 14 6 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 15 1 0.14 0.01 0.02 0.24 0.00 0.01 -0.15 -0.01 -0.02 16 1 0.03 -0.09 0.04 0.00 -0.17 0.00 0.00 0.10 0.00 17 1 -0.01 0.10 0.00 0.04 0.17 -0.05 -0.02 -0.11 0.04 18 8 0.04 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.05 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.12 -0.82 -0.50 -0.01 0.08 0.03 0.01 -0.09 -0.05 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.01 0.01 0.00 0.05 0.00 0.01 -0.04 0.00 43 44 45 A A A Frequencies -- 1486.7838 1493.4791 1496.3178 Red. masses -- 1.0688 1.1024 1.1011 Frc consts -- 1.3920 1.4487 1.4525 IR Inten -- 3.1742 1.9272 4.9936 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.17 -0.22 -0.26 0.03 -0.08 -0.30 0.06 -0.14 2 6 0.02 0.01 0.02 0.01 -0.03 0.01 0.01 -0.03 0.01 3 1 -0.15 -0.19 -0.25 0.21 0.03 0.04 0.23 -0.01 0.00 4 1 -0.08 -0.11 0.17 -0.03 0.34 0.01 -0.07 0.38 0.06 5 6 -0.01 0.02 0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.01 6 6 -0.01 -0.01 0.04 -0.03 -0.01 0.02 0.03 0.01 -0.03 7 1 0.10 -0.15 -0.30 0.03 -0.03 -0.04 -0.08 0.09 0.16 8 1 -0.04 0.27 -0.23 0.07 0.05 -0.02 -0.01 -0.16 0.12 9 6 0.01 -0.01 0.00 0.06 0.03 -0.02 -0.05 -0.02 0.02 10 6 -0.01 -0.01 -0.01 0.01 0.02 -0.01 0.00 -0.02 0.01 11 1 -0.12 0.02 0.07 0.27 -0.07 0.17 -0.20 0.06 -0.20 12 1 0.08 0.05 -0.07 -0.30 -0.28 0.25 0.23 0.25 -0.19 13 1 0.08 0.14 0.09 -0.33 -0.01 -0.25 0.26 -0.04 0.18 14 6 -0.03 0.00 -0.02 0.00 0.02 -0.02 0.00 0.02 -0.02 15 1 0.44 -0.01 -0.03 0.05 -0.07 -0.17 0.00 -0.07 -0.17 16 1 0.12 -0.31 0.16 0.18 -0.12 0.24 0.18 -0.09 0.25 17 1 -0.05 0.28 0.05 -0.17 -0.06 0.22 -0.19 -0.10 0.24 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.07 0.06 0.00 -0.03 -0.01 0.00 0.01 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 22 1 0.00 -0.04 0.00 0.00 -0.12 -0.01 0.00 0.12 0.01 46 47 48 A A A Frequencies -- 1497.8850 1518.7252 2965.4753 Red. masses -- 1.0594 1.0569 1.0550 Frc consts -- 1.4004 1.4363 5.4661 IR Inten -- 5.1630 8.3139 58.8314 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.23 0.27 -0.37 0.17 -0.30 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.03 0.02 -0.02 0.01 0.00 0.00 0.00 3 1 0.22 0.27 0.34 0.17 -0.14 -0.18 0.00 0.00 0.00 4 1 0.11 0.24 -0.21 -0.15 0.36 0.21 0.00 0.00 0.00 5 6 -0.04 -0.03 -0.02 0.01 -0.03 0.03 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 0.00 0.01 -0.04 -0.03 -0.06 0.00 0.01 -0.01 8 1 0.02 -0.01 0.02 0.04 0.04 -0.03 0.00 -0.02 -0.02 9 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.04 11 1 -0.02 0.01 -0.01 0.01 0.00 0.02 -0.06 -0.18 -0.02 12 1 0.02 0.03 -0.02 -0.01 -0.02 0.01 0.53 0.11 0.77 13 1 0.02 0.01 0.02 -0.01 0.01 -0.01 0.13 0.05 -0.22 14 6 -0.03 0.00 0.02 0.00 -0.02 0.03 0.00 0.00 0.00 15 1 0.45 0.05 0.09 -0.07 0.11 0.23 0.00 0.00 0.00 16 1 -0.08 -0.28 -0.11 -0.26 0.14 -0.34 0.00 0.00 0.00 17 1 0.15 0.35 -0.19 0.26 0.05 -0.32 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.09 0.05 0.01 -0.06 -0.04 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3029.4048 3047.4883 3052.8485 Red. masses -- 1.0648 1.0827 1.0352 Frc consts -- 5.7575 5.9245 5.6845 IR Inten -- 24.5320 23.7802 16.0614 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.03 -0.02 0.00 0.01 0.00 -0.01 0.27 0.18 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.02 3 1 0.00 0.03 -0.02 0.00 -0.01 0.01 0.03 -0.37 0.27 4 1 0.02 0.00 0.01 -0.01 0.00 -0.01 -0.32 -0.02 -0.22 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 -0.35 0.15 0.00 0.01 0.00 0.00 0.01 0.00 8 1 -0.12 0.62 0.67 0.01 -0.04 -0.04 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 0.02 -0.01 -0.08 0.00 0.00 0.00 11 1 0.00 0.02 0.00 0.07 0.24 0.00 0.00 0.00 0.00 12 1 0.03 0.00 0.04 0.17 0.03 0.21 0.00 0.00 0.00 13 1 -0.02 -0.01 0.03 -0.53 -0.19 0.73 0.01 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 15 1 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 0.38 -0.22 16 1 -0.02 0.00 0.02 -0.01 0.00 0.00 -0.35 -0.03 0.24 17 1 0.02 0.00 0.01 0.00 0.00 0.00 0.32 -0.02 0.23 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3056.1534 3098.7756 3128.0074 Red. masses -- 1.0360 1.0968 1.1005 Frc consts -- 5.7013 6.2054 6.3440 IR Inten -- 18.5263 10.3184 10.1176 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.28 -0.20 0.00 -0.05 -0.03 0.00 0.15 0.12 2 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.04 -0.05 0.05 3 1 -0.03 0.39 -0.28 0.00 -0.02 0.01 -0.03 0.49 -0.35 4 1 0.34 0.02 0.23 0.03 0.01 0.02 -0.47 -0.05 -0.31 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.01 -0.09 0.01 0.00 0.00 0.00 7 1 0.00 -0.01 0.01 -0.09 0.83 -0.39 0.00 -0.01 0.00 8 1 0.01 -0.05 -0.06 -0.05 0.23 0.27 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.04 0.00 11 1 0.00 0.00 0.00 -0.02 -0.08 0.00 -0.12 -0.41 -0.02 12 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.04 13 1 0.00 0.00 0.00 -0.02 0.00 0.03 -0.07 -0.02 0.10 14 6 0.00 -0.03 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.02 15 1 0.00 0.35 -0.20 0.00 -0.02 0.01 0.00 -0.17 0.09 16 1 -0.34 -0.03 0.23 -0.03 0.00 0.02 -0.05 0.00 0.03 17 1 0.30 -0.02 0.22 0.03 0.00 0.02 0.12 0.00 0.09 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3128.3867 3133.9046 3138.3297 Red. masses -- 1.0965 1.1025 1.1023 Frc consts -- 6.3228 6.3796 6.3967 IR Inten -- 15.0307 22.5617 25.7184 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.06 0.05 0.00 0.01 0.01 0.00 -0.07 -0.05 2 6 0.02 -0.02 0.02 0.01 -0.01 0.01 -0.01 0.02 -0.01 3 1 -0.02 0.24 -0.17 -0.01 0.12 -0.08 0.01 -0.14 0.10 4 1 -0.23 -0.02 -0.15 -0.11 -0.01 -0.08 0.11 0.01 0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.09 -0.04 -0.01 0.05 -0.02 0.01 -0.04 0.02 8 1 0.00 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 -0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.23 0.81 0.05 0.00 0.01 0.00 -0.01 -0.04 0.00 12 1 0.04 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.14 0.04 -0.20 0.00 0.00 0.00 -0.01 0.00 0.01 14 6 -0.01 0.01 -0.01 -0.05 -0.05 0.06 -0.08 0.03 -0.04 15 1 0.00 -0.11 0.06 -0.01 0.58 -0.32 -0.01 -0.33 0.18 16 1 -0.02 0.00 0.01 0.59 0.03 -0.40 0.29 0.03 -0.21 17 1 0.10 0.00 0.07 0.03 -0.01 0.04 0.65 -0.02 0.48 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3146.9234 3727.3375 3894.1300 Red. masses -- 1.1021 1.0676 1.0662 Frc consts -- 6.4307 8.7389 9.5257 IR Inten -- 14.6758 137.1001 51.2102 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.69 0.49 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.07 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 0.14 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.40 0.02 0.27 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.98 0.21 -0.01 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.04 22 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.78 -0.19 0.59 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 810.624331443.499621832.52957 X 0.99979 0.01352 -0.01547 Y -0.01327 0.99978 0.01604 Z 0.01569 -0.01584 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10685 0.06000 0.04726 Rotational constants (GHZ): 2.22636 1.25025 0.98484 Zero-point vibrational energy 496152.1 (Joules/Mol) 118.58320 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.01 151.89 195.15 257.00 277.93 (Kelvin) 306.27 354.82 370.81 442.47 464.87 492.38 503.55 559.18 606.45 670.24 770.75 807.73 876.72 1107.42 1202.16 1275.90 1302.41 1360.63 1400.97 1445.04 1469.82 1475.31 1489.93 1625.53 1663.64 1751.08 1806.57 1853.60 1914.53 1953.78 2020.09 2028.03 2044.70 2057.51 2111.72 2117.80 2128.20 2139.15 2148.78 2152.86 2155.12 2185.10 4266.65 4358.63 4384.65 4392.36 4397.12 4458.44 4500.50 4501.05 4508.98 4515.35 4527.72 5362.80 5602.78 Zero-point correction= 0.188974 (Hartree/Particle) Thermal correction to Energy= 0.200295 Thermal correction to Enthalpy= 0.201239 Thermal correction to Gibbs Free Energy= 0.152324 Sum of electronic and zero-point Energies= -461.847008 Sum of electronic and thermal Energies= -461.835688 Sum of electronic and thermal Enthalpies= -461.834744 Sum of electronic and thermal Free Energies= -461.883659 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.687 41.718 102.951 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.152 Vibrational 123.910 35.756 31.852 Vibration 1 0.596 1.977 4.761 Vibration 2 0.605 1.945 3.349 Vibration 3 0.613 1.918 2.865 Vibration 4 0.629 1.869 2.343 Vibration 5 0.635 1.849 2.197 Vibration 6 0.644 1.821 2.019 Vibration 7 0.661 1.768 1.755 Vibration 8 0.667 1.750 1.677 Vibration 9 0.697 1.659 1.376 Vibration 10 0.708 1.629 1.294 Vibration 11 0.721 1.591 1.202 Vibration 12 0.727 1.575 1.166 Vibration 13 0.757 1.494 1.005 Vibration 14 0.784 1.423 0.887 Vibration 15 0.823 1.326 0.749 Vibration 16 0.891 1.171 0.575 Vibration 17 0.917 1.115 0.521 Vibration 18 0.968 1.012 0.434 Q Log10(Q) Ln(Q) Total Bot 0.862850D-70 -70.064065 -161.328471 Total V=0 0.720982D+17 16.857924 38.816806 Vib (Bot) 0.136383D-83 -83.865241 -193.106854 Vib (Bot) 1 0.401822D+01 0.604034 1.390840 Vib (Bot) 2 0.194181D+01 0.288207 0.663621 Vib (Bot) 3 0.150085D+01 0.176337 0.406032 Vib (Bot) 4 0.112495D+01 0.051132 0.117736 Vib (Bot) 5 0.103486D+01 0.014881 0.034264 Vib (Bot) 6 0.931973D+00 -0.030597 -0.070452 Vib (Bot) 7 0.792680D+00 -0.100902 -0.232336 Vib (Bot) 8 0.754468D+00 -0.122359 -0.281742 Vib (Bot) 9 0.615754D+00 -0.210593 -0.484907 Vib (Bot) 10 0.580726D+00 -0.236029 -0.543477 Vib (Bot) 11 0.541828D+00 -0.266138 -0.612806 Vib (Bot) 12 0.527164D+00 -0.278054 -0.640244 Vib (Bot) 13 0.462382D+00 -0.334999 -0.771363 Vib (Bot) 14 0.416097D+00 -0.380806 -0.876837 Vib (Bot) 15 0.363351D+00 -0.439674 -1.012387 Vib (Bot) 16 0.296956D+00 -0.527308 -1.214171 Vib (Bot) 17 0.276471D+00 -0.558350 -1.285649 Vib (Bot) 18 0.242687D+00 -0.614953 -1.415981 Vib (V=0) 0.113959D+04 3.056748 7.038423 Vib (V=0) 1 0.454921D+01 0.657936 1.514954 Vib (V=0) 2 0.250515D+01 0.398834 0.918349 Vib (V=0) 3 0.208195D+01 0.318469 0.733303 Vib (V=0) 4 0.173106D+01 0.238312 0.548733 Vib (V=0) 5 0.164932D+01 0.217304 0.500362 Vib (V=0) 6 0.155763D+01 0.192463 0.443163 Vib (V=0) 7 0.143720D+01 0.157517 0.362696 Vib (V=0) 8 0.140511D+01 0.147710 0.340115 Vib (V=0) 9 0.129319D+01 0.111663 0.257113 Vib (V=0) 10 0.126632D+01 0.102543 0.236113 Vib (V=0) 11 0.123728D+01 0.092467 0.212913 Vib (V=0) 12 0.122657D+01 0.088692 0.204220 Vib (V=0) 13 0.118103D+01 0.072260 0.166384 Vib (V=0) 14 0.115049D+01 0.060883 0.140188 Vib (V=0) 15 0.111808D+01 0.048473 0.111614 Vib (V=0) 16 0.108154D+01 0.034041 0.078381 Vib (V=0) 17 0.107135D+01 0.029930 0.068916 Vib (V=0) 18 0.105579D+01 0.023576 0.054285 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.524192D+06 5.719490 13.169613 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000927 0.000003831 -0.000000534 2 6 0.000000350 -0.000000318 -0.000003519 3 1 -0.000001941 0.000000026 0.000000968 4 1 0.000002300 0.000000631 0.000002906 5 6 0.000000963 0.000003989 0.000017454 6 6 -0.000005414 -0.000006577 -0.000013983 7 1 0.000000833 0.000000421 -0.000000240 8 1 0.000003091 0.000002653 -0.000000036 9 6 -0.000003634 0.000020925 0.000013647 10 6 0.000001697 -0.000006220 -0.000003784 11 1 0.000002616 0.000000344 -0.000001132 12 1 -0.000002311 0.000001781 -0.000002381 13 1 -0.000002369 0.000000691 0.000000954 14 6 -0.000000545 0.000000981 -0.000005954 15 1 0.000000151 -0.000001658 -0.000001803 16 1 -0.000001130 -0.000001050 0.000002353 17 1 0.000001766 -0.000001044 0.000003040 18 8 -0.000001375 -0.000012088 -0.000005405 19 8 0.000008605 -0.000001072 -0.000002535 20 1 -0.000007282 0.000002623 0.000000866 21 8 0.000008034 -0.000010635 -0.000004176 22 1 -0.000005331 0.000001766 0.000003294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020925 RMS 0.000005502 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013693 RMS 0.000003029 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 --- 0.00132 0.00197 0.00276 0.00301 0.00567 Eigenvalues --- 0.00609 0.01009 0.02299 0.03556 0.04091 Eigenvalues --- 0.04415 0.04458 0.04514 0.04583 0.04656 Eigenvalues --- 0.05602 0.05670 0.05676 0.06745 0.07541 Eigenvalues --- 0.07990 0.11455 0.12103 0.12199 0.12536 Eigenvalues --- 0.12870 0.13134 0.14088 0.14289 0.14619 Eigenvalues --- 0.14943 0.16089 0.17793 0.18232 0.19002 Eigenvalues --- 0.20658 0.20901 0.24279 0.26742 0.27271 Eigenvalues --- 0.29050 0.30846 0.32012 0.32441 0.33017 Eigenvalues --- 0.33840 0.33955 0.34063 0.34136 0.34229 Eigenvalues --- 0.34333 0.34560 0.34751 0.34922 0.35306 Eigenvalues --- 0.38593 0.42748 0.48238 0.50077 0.54660 Angle between quadratic step and forces= 66.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007356 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 2.05686 0.00000 0.00000 0.00001 0.00001 2.05687 R2 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 R3 2.05895 0.00000 0.00000 0.00001 0.00001 2.05896 R4 2.87649 0.00000 0.00000 0.00002 0.00002 2.87650 R5 2.92527 0.00001 0.00000 0.00003 0.00003 2.92530 R6 2.87559 0.00000 0.00000 -0.00001 -0.00001 2.87558 R7 2.70473 -0.00001 0.00000 -0.00005 -0.00005 2.70468 R8 2.06189 0.00000 0.00000 0.00000 0.00000 2.06188 R9 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R10 2.80709 0.00001 0.00000 0.00004 0.00004 2.80713 R11 2.80525 0.00000 0.00000 0.00002 0.00002 2.80527 R12 2.60796 -0.00001 0.00000 -0.00004 -0.00004 2.60792 R13 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R14 2.07836 0.00000 0.00000 0.00001 0.00001 2.07837 R15 2.06764 0.00000 0.00000 0.00001 0.00001 2.06764 R16 2.05991 0.00000 0.00000 0.00000 0.00000 2.05992 R17 2.05946 0.00000 0.00000 0.00001 0.00001 2.05947 R18 2.05836 0.00000 0.00000 0.00001 0.00001 2.05837 R19 2.68712 0.00000 0.00000 0.00001 0.00001 2.68714 R20 1.83014 0.00001 0.00000 0.00001 0.00001 1.83015 R21 1.81037 0.00001 0.00000 0.00001 0.00001 1.81038 A1 1.89539 0.00000 0.00000 0.00002 0.00002 1.89541 A2 1.89551 0.00000 0.00000 0.00000 0.00000 1.89551 A3 1.92629 0.00000 0.00000 0.00000 0.00000 1.92629 A4 1.89553 0.00000 0.00000 0.00002 0.00002 1.89554 A5 1.92755 0.00000 0.00000 -0.00002 -0.00002 1.92754 A6 1.92282 0.00000 0.00000 -0.00001 -0.00001 1.92281 A7 1.92396 0.00000 0.00000 -0.00001 -0.00001 1.92395 A8 1.94556 0.00000 0.00000 -0.00001 -0.00001 1.94555 A9 1.92819 0.00000 0.00000 -0.00001 -0.00001 1.92819 A10 1.93523 0.00000 0.00000 0.00002 0.00002 1.93525 A11 1.93825 0.00000 0.00000 -0.00002 -0.00002 1.93824 A12 1.78926 0.00000 0.00000 0.00003 0.00003 1.78928 A13 1.87434 0.00000 0.00000 0.00001 0.00001 1.87435 A14 1.88937 0.00000 0.00000 -0.00003 -0.00003 1.88934 A15 2.00570 0.00000 0.00000 -0.00004 -0.00004 2.00565 A16 1.86399 0.00000 0.00000 0.00002 0.00002 1.86401 A17 1.91277 0.00000 0.00000 0.00002 0.00002 1.91279 A18 1.91222 0.00000 0.00000 0.00001 0.00001 1.91224 A19 2.16476 -0.00001 0.00000 -0.00012 -0.00012 2.16464 A20 1.96952 0.00000 0.00000 0.00000 0.00000 1.96952 A21 2.04350 0.00001 0.00000 0.00004 0.00004 2.04354 A22 1.92637 0.00000 0.00000 -0.00004 -0.00004 1.92633 A23 1.95855 0.00000 0.00000 0.00000 0.00000 1.95855 A24 1.94861 0.00000 0.00000 0.00002 0.00002 1.94863 A25 1.88018 0.00000 0.00000 0.00001 0.00001 1.88019 A26 1.87582 0.00000 0.00000 0.00001 0.00001 1.87584 A27 1.87067 0.00000 0.00000 0.00000 0.00000 1.87067 A28 1.91719 0.00000 0.00000 0.00000 0.00000 1.91719 A29 1.93013 0.00000 0.00000 0.00002 0.00002 1.93015 A30 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 A31 1.90062 0.00000 0.00000 0.00000 0.00000 1.90062 A32 1.89387 0.00000 0.00000 0.00000 0.00000 1.89387 A33 1.89678 0.00000 0.00000 -0.00002 -0.00002 1.89676 A34 1.92344 -0.00001 0.00000 -0.00001 -0.00001 1.92343 A35 1.75614 0.00000 0.00000 0.00000 0.00000 1.75614 A36 1.91974 0.00000 0.00000 0.00001 0.00001 1.91975 D1 1.09334 0.00000 0.00000 -0.00001 -0.00001 1.09333 D2 -3.03286 0.00000 0.00000 0.00000 0.00000 -3.03286 D3 -1.05546 0.00000 0.00000 0.00003 0.00003 -1.05544 D4 -1.00272 0.00000 0.00000 -0.00002 -0.00002 -1.00273 D5 1.15427 0.00000 0.00000 -0.00001 -0.00001 1.15427 D6 3.13167 0.00000 0.00000 0.00002 0.00002 3.13169 D7 -3.09669 0.00000 0.00000 -0.00002 -0.00002 -3.09671 D8 -0.93970 0.00000 0.00000 -0.00001 -0.00001 -0.93971 D9 1.03769 0.00000 0.00000 0.00002 0.00002 1.03771 D10 1.19025 0.00000 0.00000 0.00006 0.00006 1.19031 D11 -0.81642 0.00000 0.00000 0.00003 0.00003 -0.81639 D12 -2.96000 0.00000 0.00000 0.00006 0.00006 -2.95994 D13 -0.97272 0.00000 0.00000 0.00006 0.00006 -0.97266 D14 -2.97939 0.00000 0.00000 0.00004 0.00004 -2.97935 D15 1.16021 0.00000 0.00000 0.00007 0.00007 1.16028 D16 -2.95002 0.00000 0.00000 0.00003 0.00003 -2.94999 D17 1.32649 0.00000 0.00000 0.00000 0.00000 1.32650 D18 -0.81709 0.00000 0.00000 0.00003 0.00003 -0.81706 D19 -1.01146 0.00000 0.00000 0.00002 0.00002 -1.01144 D20 -3.10979 0.00000 0.00000 0.00001 0.00001 -3.10979 D21 1.07503 0.00000 0.00000 0.00002 0.00002 1.07505 D22 1.13912 0.00000 0.00000 0.00001 0.00001 1.13913 D23 -0.95922 0.00000 0.00000 0.00000 0.00000 -0.95922 D24 -3.05757 0.00000 0.00000 0.00001 0.00001 -3.05757 D25 -3.07428 0.00000 0.00000 0.00002 0.00002 -3.07426 D26 1.11058 0.00000 0.00000 0.00000 0.00000 1.11058 D27 -0.98778 0.00000 0.00000 0.00001 0.00001 -0.98777 D28 1.12620 0.00000 0.00000 -0.00009 -0.00009 1.12611 D29 -1.01427 0.00000 0.00000 -0.00006 -0.00006 -1.01433 D30 -3.08194 0.00000 0.00000 -0.00009 -0.00009 -3.08202 D31 -2.14820 0.00000 0.00000 -0.00010 -0.00010 -2.14830 D32 1.48696 0.00000 0.00000 0.00006 0.00006 1.48702 D33 -0.03615 0.00000 0.00000 -0.00010 -0.00010 -0.03625 D34 -2.68418 0.00000 0.00000 0.00006 0.00006 -2.68412 D35 2.00371 0.00000 0.00000 -0.00005 -0.00005 2.00366 D36 -0.64432 0.00000 0.00000 0.00011 0.00011 -0.64421 D37 0.67888 0.00000 0.00000 0.00017 0.00017 0.67905 D38 -1.41841 0.00000 0.00000 0.00018 0.00018 -1.41824 D39 2.76412 0.00000 0.00000 0.00017 0.00017 2.76429 D40 -2.97524 0.00000 0.00000 -0.00001 -0.00001 -2.97525 D41 1.21066 0.00000 0.00000 0.00000 0.00000 1.21065 D42 -0.88999 0.00000 0.00000 -0.00001 -0.00001 -0.89000 D43 -3.03663 0.00000 0.00000 -0.00022 -0.00022 -3.03685 D44 0.56166 0.00000 0.00000 -0.00002 -0.00002 0.56164 D45 1.61602 0.00000 0.00000 0.00008 0.00008 1.61610 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000240 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-3.141823D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0909 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5222 -DE/DX = 0.0 ! ! R5 R(5,6) 1.548 -DE/DX = 0.0 ! ! R6 R(5,14) 1.5217 -DE/DX = 0.0 ! ! R7 R(5,18) 1.4313 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0911 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0949 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4854 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4845 -DE/DX = 0.0 ! ! R12 R(9,21) 1.3801 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0889 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0998 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0941 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0901 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0898 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0892 -DE/DX = 0.0 ! ! R19 R(18,19) 1.422 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9685 -DE/DX = 0.0 ! ! R21 R(21,22) 0.958 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.598 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6049 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3684 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6056 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4408 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1694 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.2348 -DE/DX = 0.0 ! ! A8 A(2,5,14) 111.4721 -DE/DX = 0.0 ! ! A9 A(2,5,18) 110.4773 -DE/DX = 0.0 ! ! A10 A(6,5,14) 110.8807 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.0537 -DE/DX = 0.0 ! ! A12 A(14,5,18) 102.5169 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.3918 -DE/DX = 0.0 ! ! A14 A(5,6,8) 108.2527 -DE/DX = 0.0 ! ! A15 A(5,6,9) 114.9179 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.7987 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.5937 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.5624 -DE/DX = 0.0 ! ! A19 A(6,9,10) 124.0313 -DE/DX = 0.0 ! ! A20 A(6,9,21) 112.8452 -DE/DX = 0.0 ! ! A21 A(10,9,21) 117.084 -DE/DX = 0.0 ! ! A22 A(9,10,11) 110.3728 -DE/DX = 0.0 ! ! A23 A(9,10,12) 112.2169 -DE/DX = 0.0 ! ! A24 A(9,10,13) 111.6473 -DE/DX = 0.0 ! ! A25 A(11,10,12) 107.7262 -DE/DX = 0.0 ! ! A26 A(11,10,13) 107.4769 -DE/DX = 0.0 ! ! A27 A(12,10,13) 107.1817 -DE/DX = 0.0 ! ! A28 A(5,14,15) 109.847 -DE/DX = 0.0 ! ! A29 A(5,14,16) 110.5882 -DE/DX = 0.0 ! ! A30 A(5,14,17) 110.2725 -DE/DX = 0.0 ! ! A31 A(15,14,16) 108.8974 -DE/DX = 0.0 ! ! A32 A(15,14,17) 108.5108 -DE/DX = 0.0 ! ! A33 A(16,14,17) 108.6775 -DE/DX = 0.0 ! ! A34 A(5,18,19) 110.2051 -DE/DX = 0.0 ! ! A35 A(18,19,20) 100.6193 -DE/DX = 0.0 ! ! A36 A(9,21,22) 109.9929 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 62.6435 -DE/DX = 0.0 ! ! D2 D(1,2,5,14) -173.7701 -DE/DX = 0.0 ! ! D3 D(1,2,5,18) -60.4736 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -57.4513 -DE/DX = 0.0 ! ! D5 D(3,2,5,14) 66.135 -DE/DX = 0.0 ! ! D6 D(3,2,5,18) 179.4315 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) -177.4274 -DE/DX = 0.0 ! ! D8 D(4,2,5,14) -53.8411 -DE/DX = 0.0 ! ! D9 D(4,2,5,18) 59.4555 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 68.1963 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -46.7774 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) -169.5957 -DE/DX = 0.0 ! ! D13 D(14,5,6,7) -55.7329 -DE/DX = 0.0 ! ! D14 D(14,5,6,8) -170.7066 -DE/DX = 0.0 ! ! D15 D(14,5,6,9) 66.4751 -DE/DX = 0.0 ! ! D16 D(18,5,6,7) -169.0238 -DE/DX = 0.0 ! ! D17 D(18,5,6,8) 76.0025 -DE/DX = 0.0 ! ! D18 D(18,5,6,9) -46.8158 -DE/DX = 0.0 ! ! D19 D(2,5,14,15) -57.9525 -DE/DX = 0.0 ! ! D20 D(2,5,14,16) -178.1781 -DE/DX = 0.0 ! ! D21 D(2,5,14,17) 61.5949 -DE/DX = 0.0 ! ! D22 D(6,5,14,15) 65.2665 -DE/DX = 0.0 ! ! D23 D(6,5,14,16) -54.9591 -DE/DX = 0.0 ! ! D24 D(6,5,14,17) -175.1861 -DE/DX = 0.0 ! ! D25 D(18,5,14,15) -176.1431 -DE/DX = 0.0 ! ! D26 D(18,5,14,16) 63.6314 -DE/DX = 0.0 ! ! D27 D(18,5,14,17) -56.5957 -DE/DX = 0.0 ! ! D28 D(2,5,18,19) 64.5262 -DE/DX = 0.0 ! ! D29 D(6,5,18,19) -58.1135 -DE/DX = 0.0 ! ! D30 D(14,5,18,19) -176.582 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -123.0827 -DE/DX = 0.0 ! ! D32 D(5,6,9,21) 85.1963 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) -2.0714 -DE/DX = 0.0 ! ! D34 D(7,6,9,21) -153.7924 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 114.8042 -DE/DX = 0.0 ! ! D36 D(8,6,9,21) -36.9168 -DE/DX = 0.0 ! ! D37 D(6,9,10,11) 38.8968 -DE/DX = 0.0 ! ! D38 D(6,9,10,12) -81.2692 -DE/DX = 0.0 ! ! D39 D(6,9,10,13) 158.3725 -DE/DX = 0.0 ! ! D40 D(21,9,10,11) -170.4685 -DE/DX = 0.0 ! ! D41 D(21,9,10,12) 69.3655 -DE/DX = 0.0 ! ! D42 D(21,9,10,13) -50.9929 -DE/DX = 0.0 ! ! D43 D(6,9,21,22) -173.9861 -DE/DX = 0.0 ! ! D44 D(10,9,21,22) 32.1805 -DE/DX = 0.0 ! ! 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Only they call it a vacation. -- Jonas Salk Job cpu time: 7 days 11 hours 50 minutes 3.9 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 20:54:30 2018.