Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9105086/Gau-26896.inp" -scrdir="/scratch/9105086/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 26923. 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-p010.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 2.00317 -1.52985 -1.58599 6 2.01098 -1.49167 -0.49157 1 1.73447 -2.47878 -0.10643 1 3.02831 -1.26231 -0.15827 6 1.01678 -0.44052 0.02625 6 -0.38565 -0.70231 -0.60305 1 -0.52622 -1.79001 -0.6002 1 -0.311 -0.40574 -1.66669 6 -1.60997 -0.1052 0.03727 6 -2.90197 -0.85789 0.0477 1 -3.61212 -0.39212 0.74092 1 -2.75418 -1.89998 0.35222 1 -3.38544 -0.86739 -0.94806 6 0.9979 -0.40306 1.55507 1 0.61939 -1.35298 1.94842 1 0.33751 0.3833 1.93218 1 2.0106 -0.24758 1.94616 8 1.63577 0.76911 -0.50944 8 0.87352 1.95837 -0.15768 1 1.38112 2.30602 0.59811 8 -1.8042 1.25352 -0.0517 1 -0.93477 1.69331 -0.13185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0951 estimate D2E/DX2 ! ! R2 R(2,3) 1.0951 estimate D2E/DX2 ! ! R3 R(2,4) 1.0948 estimate D2E/DX2 ! ! R4 R(2,5) 1.5367 estimate D2E/DX2 ! ! R5 R(5,6) 1.5593 estimate D2E/DX2 ! ! R6 R(5,14) 1.5294 estimate D2E/DX2 ! ! R7 R(5,18) 1.4606 estimate D2E/DX2 ! ! R8 R(6,7) 1.0968 estimate D2E/DX2 ! ! R9 R(6,8) 1.1067 estimate D2E/DX2 ! ! R10 R(6,9) 1.5052 estimate D2E/DX2 ! ! R11 R(9,10) 1.4953 estimate D2E/DX2 ! ! R12 R(9,21) 1.3754 estimate D2E/DX2 ! ! R13 R(10,11) 1.0963 estimate D2E/DX2 ! ! R14 R(10,12) 1.0957 estimate D2E/DX2 ! ! R15 R(10,13) 1.107 estimate D2E/DX2 ! ! R16 R(14,15) 1.0956 estimate D2E/DX2 ! ! R17 R(14,16) 1.0939 estimate D2E/DX2 ! ! R18 R(14,17) 1.0967 estimate D2E/DX2 ! ! R19 R(18,19) 1.4557 estimate D2E/DX2 ! ! R20 R(19,20) 0.9745 estimate D2E/DX2 ! ! R21 R(21,22) 0.9776 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5574 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.552 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.8542 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4454 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.5554 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.8108 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.3324 estimate D2E/DX2 ! ! A8 A(2,5,14) 111.1972 estimate D2E/DX2 ! ! A9 A(2,5,18) 99.714 estimate D2E/DX2 ! ! A10 A(6,5,14) 113.3557 estimate D2E/DX2 ! ! A11 A(6,5,18) 111.8508 estimate D2E/DX2 ! ! A12 A(14,5,18) 110.5837 estimate D2E/DX2 ! ! A13 A(5,6,7) 106.304 estimate D2E/DX2 ! ! A14 A(5,6,8) 106.3922 estimate D2E/DX2 ! ! A15 A(5,6,9) 119.5577 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.0748 estimate D2E/DX2 ! ! A17 A(7,6,9) 106.7424 estimate D2E/DX2 ! ! A18 A(8,6,9) 110.942 estimate D2E/DX2 ! ! A19 A(6,9,10) 120.4048 estimate D2E/DX2 ! ! A20 A(6,9,21) 118.6354 estimate D2E/DX2 ! ! A21 A(10,9,21) 112.0673 estimate D2E/DX2 ! ! A22 A(9,10,11) 110.5035 estimate D2E/DX2 ! ! A23 A(9,10,12) 111.355 estimate D2E/DX2 ! ! A24 A(9,10,13) 112.0505 estimate D2E/DX2 ! ! A25 A(11,10,12) 108.4041 estimate D2E/DX2 ! ! A26 A(11,10,13) 106.8305 estimate D2E/DX2 ! ! A27 A(12,10,13) 107.5021 estimate D2E/DX2 ! ! A28 A(5,14,15) 109.994 estimate D2E/DX2 ! ! A29 A(5,14,16) 111.6944 estimate D2E/DX2 ! ! A30 A(5,14,17) 110.399 estimate D2E/DX2 ! ! A31 A(15,14,16) 106.9135 estimate D2E/DX2 ! ! A32 A(15,14,17) 108.2953 estimate D2E/DX2 ! ! A33 A(16,14,17) 109.4273 estimate D2E/DX2 ! ! A34 A(5,18,19) 111.4721 estimate D2E/DX2 ! ! A35 A(18,19,20) 101.8944 estimate D2E/DX2 ! ! A36 A(9,21,22) 108.9121 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 52.7751 estimate D2E/DX2 ! ! D2 D(1,2,5,14) 178.6964 estimate D2E/DX2 ! ! D3 D(1,2,5,18) -64.6265 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -67.0085 estimate D2E/DX2 ! ! D5 D(3,2,5,14) 58.9128 estimate D2E/DX2 ! ! D6 D(3,2,5,18) 175.5899 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 173.3738 estimate D2E/DX2 ! ! D8 D(4,2,5,14) -60.7049 estimate D2E/DX2 ! ! D9 D(4,2,5,18) 55.9722 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 40.612 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -72.1411 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 161.3371 estimate D2E/DX2 ! ! D13 D(14,5,6,7) -84.0602 estimate D2E/DX2 ! ! D14 D(14,5,6,8) 163.1868 estimate D2E/DX2 ! ! D15 D(14,5,6,9) 36.6649 estimate D2E/DX2 ! ! D16 D(18,5,6,7) 150.0833 estimate D2E/DX2 ! ! D17 D(18,5,6,8) 37.3303 estimate D2E/DX2 ! ! D18 D(18,5,6,9) -89.1916 estimate D2E/DX2 ! ! D19 D(2,5,14,15) -64.8601 estimate D2E/DX2 ! ! D20 D(2,5,14,16) 176.589 estimate D2E/DX2 ! ! D21 D(2,5,14,17) 54.5928 estimate D2E/DX2 ! ! D22 D(6,5,14,15) 58.7976 estimate D2E/DX2 ! ! D23 D(6,5,14,16) -59.7534 estimate D2E/DX2 ! ! D24 D(6,5,14,17) 178.2504 estimate D2E/DX2 ! ! D25 D(18,5,14,15) -174.6736 estimate D2E/DX2 ! ! D26 D(18,5,14,16) 66.7754 estimate D2E/DX2 ! ! D27 D(18,5,14,17) -55.2208 estimate D2E/DX2 ! ! D28 D(2,5,18,19) 179.951 estimate D2E/DX2 ! ! D29 D(6,5,18,19) 64.4514 estimate D2E/DX2 ! ! D30 D(14,5,18,19) -62.9106 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -144.2886 estimate D2E/DX2 ! ! D32 D(5,6,9,21) 70.9538 estimate D2E/DX2 ! ! D33 D(7,6,9,10) -23.7833 estimate D2E/DX2 ! ! D34 D(7,6,9,21) -168.5409 estimate D2E/DX2 ! ! D35 D(8,6,9,10) 91.35 estimate D2E/DX2 ! ! D36 D(8,6,9,21) -53.4076 estimate D2E/DX2 ! ! D37 D(6,9,10,11) 167.0244 estimate D2E/DX2 ! ! D38 D(6,9,10,12) 46.485 estimate D2E/DX2 ! ! D39 D(6,9,10,13) -73.9638 estimate D2E/DX2 ! ! D40 D(21,9,10,11) -46.1023 estimate D2E/DX2 ! ! D41 D(21,9,10,12) -166.6418 estimate D2E/DX2 ! ! D42 D(21,9,10,13) 72.9095 estimate D2E/DX2 ! ! D43 D(6,9,21,22) -27.7018 estimate D2E/DX2 ! ! D44 D(10,9,21,22) -175.2209 estimate D2E/DX2 ! ! D45 D(5,18,19,20) 99.8831 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 2.003170 -1.529851 -1.585993 2 6 0 2.010975 -1.491669 -0.491571 3 1 0 1.734465 -2.478776 -0.106431 4 1 0 3.028311 -1.262309 -0.158269 5 6 0 1.016781 -0.440515 0.026249 6 6 0 -0.385652 -0.702305 -0.603048 7 1 0 -0.526222 -1.790007 -0.600198 8 1 0 -0.310998 -0.405744 -1.666694 9 6 0 -1.609972 -0.105204 0.037273 10 6 0 -2.901966 -0.857886 0.047704 11 1 0 -3.612115 -0.392120 0.740921 12 1 0 -2.754181 -1.899981 0.352216 13 1 0 -3.385442 -0.867391 -0.948060 14 6 0 0.997902 -0.403058 1.555070 15 1 0 0.619394 -1.352982 1.948422 16 1 0 0.337511 0.383302 1.932180 17 1 0 2.010603 -0.247576 1.946162 18 8 0 1.635772 0.769110 -0.509443 19 8 0 0.873521 1.958366 -0.157675 20 1 0 1.381117 2.306021 0.598111 21 8 0 -1.804200 1.253515 -0.051704 22 1 0 -0.934765 1.693311 -0.131848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095116 0.000000 3 H 1.778135 1.095067 0.000000 4 H 1.777889 1.094837 1.776659 0.000000 5 C 2.181500 1.536712 2.164990 2.180744 0.000000 6 C 2.712468 2.525736 2.810227 3.488062 1.559284 7 H 2.727141 2.556985 2.414314 3.620562 2.143460 8 H 2.574005 2.819877 3.303907 3.762982 2.151804 9 C 4.209443 3.913211 4.103627 4.784433 2.648091 10 C 5.213527 4.982920 4.914014 5.947619 3.940969 11 H 6.183881 5.860647 5.801556 6.757295 4.683991 12 H 5.150344 4.856481 4.548989 5.839900 4.056655 13 H 5.466530 5.451552 5.433079 6.474253 4.528915 14 C 3.485183 2.529848 2.758934 2.792204 1.529396 15 H 3.799764 2.812347 2.594844 3.201445 2.164546 16 H 4.337294 3.491499 3.781389 3.783968 2.184641 17 H 3.757713 2.736843 3.044280 2.548341 2.170478 18 O 2.564988 2.291772 3.274282 2.487800 1.460585 19 O 3.934953 3.648017 4.520186 3.875031 2.410183 20 H 4.457710 4.000822 4.849280 4.002292 2.828998 21 O 4.959560 4.720707 5.143456 5.449210 3.291466 22 H 4.597257 4.353261 4.952953 4.943921 2.895987 6 7 8 9 10 6 C 0.000000 7 H 1.096751 0.000000 8 H 1.106736 1.760659 0.000000 9 C 1.505158 2.102247 2.163599 0.000000 10 C 2.603751 2.633018 3.139539 1.495288 0.000000 11 H 3.508922 3.643546 4.085850 2.141499 1.096266 12 H 2.820795 2.425487 3.503981 2.151657 1.095687 13 H 3.024075 3.024461 3.190887 2.168895 1.106971 14 C 2.580939 2.981906 3.477498 3.032067 4.205709 15 H 2.818421 2.828231 3.851227 3.190535 4.032099 16 H 2.851121 3.447063 3.740996 2.760797 3.947912 17 H 3.528071 3.911333 4.297392 4.095448 5.301882 18 O 2.501995 3.351348 2.551358 3.405610 4.852689 19 O 2.977086 4.025594 3.044543 3.234820 4.714632 20 H 3.689754 4.674541 3.917431 3.882674 5.353322 21 O 2.478203 3.346207 2.755174 1.375412 2.381803 22 H 2.502505 3.538328 2.674111 1.928513 3.226565 11 12 13 14 15 11 H 0.000000 12 H 1.777860 0.000000 13 H 1.769158 1.776359 0.000000 14 C 4.681369 4.214945 5.069021 0.000000 15 H 4.504107 3.772014 4.966298 1.095605 0.000000 16 H 4.197609 4.155506 4.870359 1.093933 1.759092 17 H 5.752257 5.289071 6.154510 1.096673 1.776905 18 O 5.518350 5.209433 5.299350 2.458266 3.402558 19 O 5.143266 5.320437 5.171883 2.919810 3.932588 20 H 5.677387 5.903525 5.931380 2.898574 3.973898 21 O 2.570005 3.318155 2.793210 3.630115 4.082663 22 H 3.504133 4.056641 3.637199 3.312953 4.002853 16 17 18 19 20 16 H 0.000000 17 H 1.788139 0.000000 18 O 2.792105 2.684054 0.000000 19 O 2.671259 3.253501 1.455712 0.000000 20 H 2.562363 2.955394 1.911445 0.974541 0.000000 21 O 3.046308 4.560424 3.503938 2.770963 3.417056 22 H 2.755907 4.093942 2.757605 1.827791 2.504309 21 22 21 O 0.000000 22 H 0.977630 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 2.003170 -1.529851 -1.585993 2 6 0 2.010975 -1.491669 -0.491571 3 1 0 1.734465 -2.478776 -0.106431 4 1 0 3.028311 -1.262309 -0.158269 5 6 0 1.016781 -0.440515 0.026249 6 6 0 -0.385652 -0.702305 -0.603048 7 1 0 -0.526222 -1.790007 -0.600198 8 1 0 -0.310998 -0.405744 -1.666694 9 6 0 -1.609972 -0.105204 0.037273 10 6 0 -2.901966 -0.857886 0.047704 11 1 0 -3.612115 -0.392120 0.740921 12 1 0 -2.754181 -1.899981 0.352216 13 1 0 -3.385442 -0.867391 -0.948060 14 6 0 0.997902 -0.403058 1.555070 15 1 0 0.619394 -1.352982 1.948422 16 1 0 0.337511 0.383302 1.932180 17 1 0 2.010603 -0.247576 1.946162 18 8 0 1.635772 0.769110 -0.509443 19 8 0 0.873521 1.958366 -0.157675 20 1 0 1.381117 2.306021 0.598111 21 8 0 -1.804200 1.253515 -0.051704 22 1 0 -0.934765 1.693311 -0.131848 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2000742 1.1747071 0.9355522 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 506.0229918963 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 = 506.0086371617 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.86D-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) = -462.033598268 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0067 = 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 ********************************************************************** 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 -- -19.33032 -19.32392 -19.25747 -10.36483 -10.32750 Alpha occ. eigenvalues -- -10.29350 -10.28970 -10.28647 -10.27332 -1.23291 Alpha occ. eigenvalues -- -1.13516 -1.03536 -0.89815 -0.85427 -0.80198 Alpha occ. eigenvalues -- -0.79371 -0.68832 -0.66785 -0.61907 -0.59984 Alpha occ. eigenvalues -- -0.57769 -0.55421 -0.54551 -0.52157 -0.50081 Alpha occ. eigenvalues -- -0.48946 -0.48442 -0.47506 -0.46747 -0.46305 Alpha occ. eigenvalues -- -0.44736 -0.44445 -0.42830 -0.40514 -0.39645 Alpha occ. eigenvalues -- -0.37254 -0.23051 Alpha virt. eigenvalues -- 0.02611 0.03140 0.03579 0.03922 0.05036 Alpha virt. eigenvalues -- 0.05366 0.05519 0.05989 0.06162 0.07181 Alpha virt. eigenvalues -- 0.07528 0.07663 0.08203 0.08382 0.10148 Alpha virt. eigenvalues -- 0.11037 0.11184 0.11825 0.11953 0.12451 Alpha virt. eigenvalues -- 0.12614 0.12949 0.13521 0.13725 0.14219 Alpha virt. eigenvalues -- 0.14916 0.15083 0.15520 0.16151 0.16207 Alpha virt. eigenvalues -- 0.16473 0.17210 0.17502 0.17939 0.18845 Alpha virt. eigenvalues -- 0.19181 0.20217 0.20331 0.21219 0.21374 Alpha virt. eigenvalues -- 0.21791 0.22281 0.22879 0.23328 0.23994 Alpha virt. eigenvalues -- 0.24590 0.24947 0.25207 0.25663 0.26111 Alpha virt. eigenvalues -- 0.26967 0.27766 0.28108 0.28311 0.28843 Alpha virt. eigenvalues -- 0.29478 0.29902 0.30169 0.30762 0.30948 Alpha virt. eigenvalues -- 0.31184 0.32313 0.32792 0.32883 0.33810 Alpha virt. eigenvalues -- 0.33985 0.34663 0.35238 0.35418 0.35685 Alpha virt. eigenvalues -- 0.36550 0.36741 0.37027 0.37305 0.37601 Alpha virt. eigenvalues -- 0.38046 0.38194 0.38357 0.39063 0.40119 Alpha virt. eigenvalues -- 0.40349 0.40793 0.41101 0.41605 0.42045 Alpha virt. eigenvalues -- 0.42518 0.42995 0.43220 0.43370 0.43975 Alpha virt. eigenvalues -- 0.45081 0.45217 0.45723 0.46263 0.46417 Alpha virt. eigenvalues -- 0.46749 0.47210 0.47606 0.47629 0.48348 Alpha virt. eigenvalues -- 0.49065 0.49260 0.49614 0.50044 0.50242 Alpha virt. eigenvalues -- 0.50853 0.51730 0.51833 0.52177 0.52352 Alpha virt. eigenvalues -- 0.53111 0.53877 0.54501 0.54776 0.55696 Alpha virt. eigenvalues -- 0.56284 0.56618 0.57182 0.57569 0.58711 Alpha virt. eigenvalues -- 0.59125 0.59279 0.59956 0.60643 0.61043 Alpha virt. eigenvalues -- 0.61733 0.62492 0.62987 0.63638 0.64018 Alpha virt. eigenvalues -- 0.64651 0.65126 0.65568 0.66198 0.67769 Alpha virt. eigenvalues -- 0.68238 0.69134 0.69801 0.70215 0.70650 Alpha virt. eigenvalues -- 0.72319 0.73493 0.74393 0.74466 0.74661 Alpha virt. eigenvalues -- 0.75590 0.76173 0.76745 0.77475 0.77811 Alpha virt. eigenvalues -- 0.78474 0.79122 0.80079 0.80490 0.81109 Alpha virt. eigenvalues -- 0.81535 0.81930 0.82649 0.83577 0.83669 Alpha virt. eigenvalues -- 0.84218 0.85041 0.85803 0.86556 0.86844 Alpha virt. eigenvalues -- 0.87441 0.88216 0.88533 0.88772 0.89105 Alpha virt. eigenvalues -- 0.90238 0.90574 0.91573 0.91807 0.92371 Alpha virt. eigenvalues -- 0.92861 0.93371 0.93920 0.94125 0.95116 Alpha virt. eigenvalues -- 0.95874 0.96700 0.97018 0.97326 0.98245 Alpha virt. eigenvalues -- 0.98265 0.98906 0.99482 0.99978 1.00574 Alpha virt. eigenvalues -- 1.01339 1.02249 1.02690 1.03292 1.03754 Alpha virt. eigenvalues -- 1.04276 1.04991 1.06262 1.06637 1.07003 Alpha virt. eigenvalues -- 1.07902 1.08630 1.08756 1.10455 1.10551 Alpha virt. eigenvalues -- 1.11342 1.11753 1.12771 1.12995 1.13356 Alpha virt. eigenvalues -- 1.14141 1.14863 1.15195 1.16295 1.16762 Alpha virt. eigenvalues -- 1.17094 1.17897 1.18383 1.18555 1.20086 Alpha virt. eigenvalues -- 1.20407 1.21146 1.21929 1.22586 1.23432 Alpha virt. eigenvalues -- 1.23687 1.25083 1.25259 1.25525 1.26383 Alpha virt. eigenvalues -- 1.27338 1.27870 1.29740 1.30476 1.30880 Alpha virt. eigenvalues -- 1.31727 1.31920 1.32077 1.32520 1.34347 Alpha virt. eigenvalues -- 1.34619 1.35428 1.36100 1.36724 1.37649 Alpha virt. eigenvalues -- 1.38146 1.39150 1.39925 1.40617 1.42117 Alpha virt. eigenvalues -- 1.42901 1.43509 1.43999 1.44359 1.45336 Alpha virt. eigenvalues -- 1.46191 1.47535 1.47727 1.48535 1.49644 Alpha virt. eigenvalues -- 1.50463 1.50692 1.51462 1.52359 1.52665 Alpha virt. eigenvalues -- 1.53715 1.54551 1.54983 1.55743 1.56240 Alpha virt. eigenvalues -- 1.56553 1.57685 1.58153 1.58754 1.59024 Alpha virt. eigenvalues -- 1.59905 1.60133 1.60829 1.61250 1.61623 Alpha virt. eigenvalues -- 1.62250 1.62570 1.63851 1.64717 1.64931 Alpha virt. eigenvalues -- 1.65295 1.66348 1.67187 1.67672 1.67752 Alpha virt. eigenvalues -- 1.68302 1.68878 1.69707 1.70501 1.71035 Alpha virt. eigenvalues -- 1.71699 1.72405 1.73001 1.74247 1.74953 Alpha virt. eigenvalues -- 1.75830 1.76247 1.76560 1.78108 1.78890 Alpha virt. eigenvalues -- 1.79877 1.81223 1.82659 1.82854 1.83317 Alpha virt. eigenvalues -- 1.84180 1.84513 1.85812 1.86860 1.87013 Alpha virt. eigenvalues -- 1.88439 1.88651 1.90302 1.90636 1.90880 Alpha virt. eigenvalues -- 1.91579 1.93145 1.93536 1.93989 1.94470 Alpha virt. eigenvalues -- 1.96288 1.96432 1.97980 1.98207 2.00030 Alpha virt. eigenvalues -- 2.00470 2.02707 2.04052 2.04695 2.05921 Alpha virt. eigenvalues -- 2.06546 2.07518 2.07923 2.09177 2.09961 Alpha virt. eigenvalues -- 2.10207 2.11983 2.12708 2.13657 2.13762 Alpha virt. eigenvalues -- 2.14918 2.15658 2.16522 2.18272 2.19377 Alpha virt. eigenvalues -- 2.21082 2.21453 2.22389 2.22816 2.24157 Alpha virt. eigenvalues -- 2.25027 2.26095 2.27184 2.27454 2.29160 Alpha virt. eigenvalues -- 2.32521 2.33062 2.34374 2.34621 2.35884 Alpha virt. eigenvalues -- 2.36039 2.38515 2.39059 2.40248 2.43048 Alpha virt. eigenvalues -- 2.44333 2.44940 2.46584 2.47495 2.48252 Alpha virt. eigenvalues -- 2.50121 2.53071 2.54638 2.55465 2.56367 Alpha virt. eigenvalues -- 2.56719 2.59802 2.62293 2.64666 2.64830 Alpha virt. eigenvalues -- 2.65846 2.67110 2.71529 2.72636 2.72822 Alpha virt. eigenvalues -- 2.75259 2.77217 2.78315 2.80479 2.83463 Alpha virt. eigenvalues -- 2.85738 2.86829 2.87679 2.90278 2.91230 Alpha virt. eigenvalues -- 2.94080 2.96095 2.99594 2.99827 3.00109 Alpha virt. eigenvalues -- 3.02918 3.05053 3.07087 3.08582 3.12252 Alpha virt. eigenvalues -- 3.14177 3.14926 3.16820 3.18435 3.19051 Alpha virt. eigenvalues -- 3.19335 3.22768 3.23552 3.25340 3.28630 Alpha virt. eigenvalues -- 3.30580 3.31082 3.32133 3.33218 3.35805 Alpha virt. eigenvalues -- 3.36941 3.38756 3.40481 3.41667 3.43080 Alpha virt. eigenvalues -- 3.44131 3.44573 3.45538 3.45937 3.47181 Alpha virt. eigenvalues -- 3.49548 3.50885 3.51555 3.52337 3.52894 Alpha virt. eigenvalues -- 3.54018 3.55402 3.56288 3.57128 3.58024 Alpha virt. eigenvalues -- 3.58833 3.59762 3.60754 3.62300 3.62703 Alpha virt. eigenvalues -- 3.63523 3.64423 3.66266 3.67356 3.68394 Alpha virt. eigenvalues -- 3.68992 3.69518 3.70804 3.71356 3.71935 Alpha virt. eigenvalues -- 3.72567 3.74229 3.75640 3.76512 3.77773 Alpha virt. eigenvalues -- 3.78981 3.80320 3.80955 3.82298 3.84210 Alpha virt. eigenvalues -- 3.85767 3.86954 3.88230 3.88895 3.89781 Alpha virt. eigenvalues -- 3.89934 3.91348 3.91814 3.93185 3.94810 Alpha virt. eigenvalues -- 3.96150 3.97798 3.99003 3.99640 4.00338 Alpha virt. eigenvalues -- 4.01337 4.02328 4.04257 4.04427 4.06867 Alpha virt. eigenvalues -- 4.07759 4.08708 4.10373 4.10899 4.11449 Alpha virt. eigenvalues -- 4.13271 4.14242 4.17096 4.17803 4.18014 Alpha virt. eigenvalues -- 4.20948 4.21539 4.23093 4.23416 4.24836 Alpha virt. eigenvalues -- 4.25399 4.27355 4.27516 4.28655 4.30846 Alpha virt. eigenvalues -- 4.32854 4.33338 4.35010 4.35296 4.37471 Alpha virt. eigenvalues -- 4.39630 4.40721 4.41074 4.43056 4.44352 Alpha virt. eigenvalues -- 4.45088 4.46459 4.47679 4.49209 4.50756 Alpha virt. eigenvalues -- 4.51093 4.52467 4.53536 4.54022 4.55155 Alpha virt. eigenvalues -- 4.56764 4.58234 4.59415 4.59792 4.61671 Alpha virt. eigenvalues -- 4.63275 4.64686 4.65182 4.66662 4.66850 Alpha virt. eigenvalues -- 4.67948 4.70918 4.71354 4.73860 4.74534 Alpha virt. eigenvalues -- 4.74812 4.76771 4.78359 4.80790 4.83181 Alpha virt. eigenvalues -- 4.84597 4.85154 4.87514 4.88056 4.90687 Alpha virt. eigenvalues -- 4.92432 4.95389 4.96753 4.97172 5.00477 Alpha virt. eigenvalues -- 5.01319 5.02493 5.03729 5.05661 5.06011 Alpha virt. eigenvalues -- 5.06675 5.07691 5.08992 5.10161 5.12325 Alpha virt. eigenvalues -- 5.14631 5.15245 5.16530 5.16925 5.18822 Alpha virt. eigenvalues -- 5.20331 5.21784 5.22788 5.24039 5.26513 Alpha virt. eigenvalues -- 5.26878 5.27886 5.29511 5.32194 5.33189 Alpha virt. eigenvalues -- 5.33991 5.35182 5.36476 5.39475 5.40757 Alpha virt. eigenvalues -- 5.41302 5.43516 5.45851 5.47282 5.50572 Alpha virt. eigenvalues -- 5.51694 5.53081 5.54415 5.56256 5.57580 Alpha virt. eigenvalues -- 5.60573 5.65648 5.68879 5.70167 5.75987 Alpha virt. eigenvalues -- 5.79907 5.81800 5.82439 5.85133 5.86013 Alpha virt. eigenvalues -- 5.89754 5.91039 5.92744 5.94842 5.96524 Alpha virt. eigenvalues -- 5.99370 6.01280 6.01478 6.04046 6.07585 Alpha virt. eigenvalues -- 6.09810 6.23143 6.30792 6.36349 6.37869 Alpha virt. eigenvalues -- 6.45816 6.52736 6.54694 6.55194 6.56868 Alpha virt. eigenvalues -- 6.60592 6.62872 6.64635 6.66259 6.68593 Alpha virt. eigenvalues -- 6.69601 6.70205 6.71855 6.74657 6.76339 Alpha virt. eigenvalues -- 6.82541 6.85477 6.90502 6.92316 6.96097 Alpha virt. eigenvalues -- 7.00438 7.02379 7.05290 7.06550 7.08250 Alpha virt. eigenvalues -- 7.13658 7.14177 7.16884 7.24879 7.31148 Alpha virt. eigenvalues -- 7.36105 7.37875 7.40014 7.46306 7.63082 Alpha virt. eigenvalues -- 7.74296 7.79275 7.85645 7.96218 8.21180 Alpha virt. eigenvalues -- 8.30425 8.44050 15.26462 15.87945 16.00840 Alpha virt. eigenvalues -- 16.38259 17.28724 17.34935 17.97245 18.69971 Alpha virt. eigenvalues -- 19.56566 Beta occ. eigenvalues -- -19.33032 -19.32392 -19.25390 -10.36424 -10.31663 Beta occ. eigenvalues -- -10.29396 -10.28972 -10.28639 -10.27388 -1.23284 Beta occ. eigenvalues -- -1.12402 -1.03511 -0.89498 -0.84357 -0.80161 Beta occ. eigenvalues -- -0.79156 -0.68221 -0.66192 -0.61631 -0.59414 Beta occ. eigenvalues -- -0.57342 -0.55276 -0.53472 -0.51590 -0.49068 Beta occ. eigenvalues -- -0.48492 -0.48376 -0.47386 -0.46443 -0.45964 Beta occ. eigenvalues -- -0.44441 -0.44074 -0.41092 -0.39724 -0.39370 Beta occ. eigenvalues -- -0.37155 Beta virt. eigenvalues -- 0.02611 0.03174 0.03762 0.04221 0.04760 Beta virt. eigenvalues -- 0.05257 0.05752 0.06136 0.06336 0.06782 Beta virt. eigenvalues -- 0.07343 0.07939 0.08103 0.08588 0.08786 Beta virt. eigenvalues -- 0.10493 0.11171 0.11563 0.12015 0.12120 Beta virt. eigenvalues -- 0.12667 0.12750 0.13114 0.13727 0.13937 Beta virt. eigenvalues -- 0.14572 0.15088 0.15424 0.15774 0.16402 Beta virt. eigenvalues -- 0.16635 0.16822 0.17429 0.17798 0.18338 Beta virt. eigenvalues -- 0.19002 0.19386 0.20362 0.20534 0.21444 Beta virt. eigenvalues -- 0.21562 0.22125 0.22588 0.23105 0.23520 Beta virt. eigenvalues -- 0.24208 0.24906 0.25317 0.25450 0.26131 Beta virt. eigenvalues -- 0.26272 0.27163 0.28033 0.28355 0.28471 Beta virt. eigenvalues -- 0.29194 0.29727 0.30125 0.30486 0.31093 Beta virt. eigenvalues -- 0.31223 0.31410 0.32498 0.33024 0.33368 Beta virt. eigenvalues -- 0.34009 0.34229 0.34819 0.35420 0.35554 Beta virt. eigenvalues -- 0.35847 0.36726 0.36864 0.37336 0.37479 Beta virt. eigenvalues -- 0.37776 0.38166 0.38423 0.38581 0.39278 Beta virt. eigenvalues -- 0.40353 0.40440 0.40983 0.41206 0.41786 Beta virt. eigenvalues -- 0.42312 0.42633 0.43183 0.43322 0.43845 Beta virt. eigenvalues -- 0.44140 0.45267 0.45404 0.45807 0.46414 Beta virt. eigenvalues -- 0.46601 0.46831 0.47448 0.47654 0.47847 Beta virt. eigenvalues -- 0.48499 0.49179 0.49377 0.49781 0.50291 Beta virt. eigenvalues -- 0.50475 0.50923 0.51889 0.51958 0.52341 Beta virt. eigenvalues -- 0.52492 0.53228 0.54047 0.54612 0.54833 Beta virt. eigenvalues -- 0.55785 0.56472 0.56773 0.57305 0.57796 Beta virt. eigenvalues -- 0.58791 0.59227 0.59429 0.60123 0.60761 Beta virt. eigenvalues -- 0.61092 0.61849 0.62536 0.63167 0.63628 Beta virt. eigenvalues -- 0.64079 0.64733 0.65253 0.65604 0.66360 Beta virt. eigenvalues -- 0.67787 0.68299 0.69175 0.69908 0.70335 Beta virt. eigenvalues -- 0.70790 0.72364 0.73595 0.74425 0.74566 Beta virt. eigenvalues -- 0.74830 0.75665 0.76265 0.76777 0.77532 Beta virt. eigenvalues -- 0.77977 0.78521 0.79152 0.80161 0.80519 Beta virt. eigenvalues -- 0.81127 0.81873 0.82008 0.82686 0.83589 Beta virt. eigenvalues -- 0.83949 0.84240 0.85154 0.85879 0.86655 Beta virt. eigenvalues -- 0.86953 0.87582 0.88339 0.88585 0.88793 Beta virt. eigenvalues -- 0.89189 0.90248 0.90627 0.91590 0.91932 Beta virt. eigenvalues -- 0.92385 0.92866 0.93442 0.94086 0.94147 Beta virt. eigenvalues -- 0.95270 0.95932 0.96779 0.97055 0.97445 Beta virt. eigenvalues -- 0.98200 0.98372 0.99010 0.99526 1.00034 Beta virt. eigenvalues -- 1.00694 1.01445 1.02228 1.02775 1.03334 Beta virt. eigenvalues -- 1.03930 1.04332 1.05065 1.06390 1.06738 Beta virt. eigenvalues -- 1.07110 1.07955 1.08644 1.08904 1.10510 Beta virt. eigenvalues -- 1.10810 1.11419 1.11811 1.12785 1.13093 Beta virt. eigenvalues -- 1.13413 1.14226 1.14861 1.15250 1.16326 Beta virt. eigenvalues -- 1.16774 1.17131 1.17829 1.18415 1.18731 Beta virt. eigenvalues -- 1.20385 1.20479 1.21220 1.22058 1.22617 Beta virt. eigenvalues -- 1.23441 1.23721 1.25109 1.25391 1.25530 Beta virt. eigenvalues -- 1.26488 1.27405 1.27964 1.29747 1.30466 Beta virt. eigenvalues -- 1.30879 1.31776 1.32064 1.32126 1.32542 Beta virt. eigenvalues -- 1.34307 1.34689 1.35556 1.36149 1.36793 Beta virt. eigenvalues -- 1.37712 1.38220 1.39217 1.40003 1.40701 Beta virt. eigenvalues -- 1.42134 1.42974 1.43629 1.44220 1.44547 Beta virt. eigenvalues -- 1.45453 1.46274 1.47590 1.47767 1.48594 Beta virt. eigenvalues -- 1.49724 1.50577 1.50837 1.51502 1.52468 Beta virt. eigenvalues -- 1.52822 1.53745 1.54630 1.55072 1.55857 Beta virt. eigenvalues -- 1.56393 1.56684 1.57751 1.58206 1.58832 Beta virt. eigenvalues -- 1.59096 1.59955 1.60166 1.60934 1.61362 Beta virt. eigenvalues -- 1.61864 1.62405 1.62629 1.64029 1.64796 Beta virt. eigenvalues -- 1.65080 1.65442 1.66388 1.67317 1.67689 Beta virt. eigenvalues -- 1.67862 1.68643 1.69004 1.69919 1.70925 Beta virt. eigenvalues -- 1.71081 1.72145 1.72481 1.73173 1.74295 Beta virt. eigenvalues -- 1.75100 1.75903 1.76426 1.76645 1.78217 Beta virt. eigenvalues -- 1.78926 1.80117 1.81395 1.82730 1.82920 Beta virt. eigenvalues -- 1.83507 1.84436 1.84573 1.85852 1.86930 Beta virt. eigenvalues -- 1.87140 1.88481 1.88748 1.90425 1.90787 Beta virt. eigenvalues -- 1.90956 1.91671 1.93275 1.93657 1.94226 Beta virt. eigenvalues -- 1.94666 1.96367 1.96683 1.98247 1.98294 Beta virt. eigenvalues -- 2.00113 2.00703 2.02860 2.04225 2.04822 Beta virt. eigenvalues -- 2.06005 2.06770 2.07593 2.08055 2.09308 Beta virt. eigenvalues -- 2.10058 2.10328 2.12061 2.12798 2.13788 Beta virt. eigenvalues -- 2.13855 2.14972 2.15758 2.16593 2.18382 Beta virt. eigenvalues -- 2.19520 2.21160 2.21502 2.22442 2.22984 Beta virt. eigenvalues -- 2.24264 2.25277 2.26202 2.27255 2.27624 Beta virt. eigenvalues -- 2.29285 2.32717 2.33147 2.34442 2.34843 Beta virt. eigenvalues -- 2.36125 2.36178 2.38695 2.39257 2.40325 Beta virt. eigenvalues -- 2.43160 2.44516 2.45185 2.46817 2.47725 Beta virt. eigenvalues -- 2.48365 2.50514 2.53163 2.54811 2.55654 Beta virt. eigenvalues -- 2.56462 2.56833 2.60001 2.62528 2.64965 Beta virt. eigenvalues -- 2.65170 2.65970 2.67219 2.71667 2.72745 Beta virt. eigenvalues -- 2.72999 2.75494 2.77462 2.78497 2.80663 Beta virt. eigenvalues -- 2.83894 2.85898 2.87082 2.87951 2.90763 Beta virt. eigenvalues -- 2.91390 2.94362 2.96397 2.99840 2.99986 Beta virt. eigenvalues -- 3.00386 3.03058 3.05204 3.07389 3.08754 Beta virt. eigenvalues -- 3.12636 3.14571 3.15540 3.17120 3.19389 Beta virt. eigenvalues -- 3.19735 3.20218 3.23255 3.23908 3.25595 Beta virt. eigenvalues -- 3.28796 3.31083 3.31316 3.32292 3.34045 Beta virt. eigenvalues -- 3.36171 3.37056 3.39051 3.40646 3.42111 Beta virt. eigenvalues -- 3.43337 3.44477 3.44743 3.45821 3.46180 Beta virt. eigenvalues -- 3.47525 3.50010 3.51402 3.51745 3.52499 Beta virt. eigenvalues -- 3.53198 3.54393 3.55564 3.57033 3.57356 Beta virt. eigenvalues -- 3.58393 3.59004 3.60136 3.61004 3.62664 Beta virt. eigenvalues -- 3.63093 3.64084 3.64614 3.66455 3.67674 Beta virt. eigenvalues -- 3.68667 3.69480 3.70004 3.71299 3.71757 Beta virt. eigenvalues -- 3.72177 3.72980 3.75258 3.75941 3.77065 Beta virt. eigenvalues -- 3.78190 3.79290 3.81113 3.81438 3.82590 Beta virt. eigenvalues -- 3.84491 3.86325 3.87239 3.88637 3.89198 Beta virt. eigenvalues -- 3.90143 3.90571 3.91722 3.92222 3.93733 Beta virt. eigenvalues -- 3.95022 3.96762 3.98154 3.99460 4.00175 Beta virt. eigenvalues -- 4.00660 4.01739 4.02565 4.04519 4.04902 Beta virt. eigenvalues -- 4.07161 4.07979 4.08871 4.10784 4.11387 Beta virt. eigenvalues -- 4.11671 4.13559 4.14679 4.17377 4.18147 Beta virt. eigenvalues -- 4.18242 4.21156 4.21732 4.23268 4.23755 Beta virt. eigenvalues -- 4.25040 4.25782 4.27570 4.27904 4.28997 Beta virt. eigenvalues -- 4.31045 4.33122 4.33889 4.35310 4.35556 Beta virt. eigenvalues -- 4.37811 4.39838 4.41094 4.41372 4.43193 Beta virt. eigenvalues -- 4.44688 4.45387 4.46652 4.47886 4.49403 Beta virt. eigenvalues -- 4.51054 4.51246 4.52925 4.53694 4.54235 Beta virt. eigenvalues -- 4.55300 4.57091 4.58388 4.59559 4.60127 Beta virt. eigenvalues -- 4.61923 4.63456 4.64807 4.65445 4.66865 Beta virt. eigenvalues -- 4.67226 4.68079 4.71045 4.71585 4.73925 Beta virt. eigenvalues -- 4.74653 4.75075 4.77063 4.78700 4.80879 Beta virt. eigenvalues -- 4.83369 4.84761 4.85394 4.87597 4.88347 Beta virt. eigenvalues -- 4.90824 4.92589 4.95619 4.96951 4.97424 Beta virt. eigenvalues -- 5.00621 5.01591 5.02606 5.04056 5.05800 Beta virt. eigenvalues -- 5.06298 5.06849 5.07832 5.09167 5.10373 Beta virt. eigenvalues -- 5.12583 5.14813 5.15528 5.16617 5.17061 Beta virt. eigenvalues -- 5.19001 5.20537 5.21974 5.23112 5.24184 Beta virt. eigenvalues -- 5.26565 5.27327 5.28030 5.29697 5.32405 Beta virt. eigenvalues -- 5.33342 5.34184 5.35329 5.36688 5.39635 Beta virt. eigenvalues -- 5.40967 5.41476 5.43681 5.45953 5.47369 Beta virt. eigenvalues -- 5.50795 5.51941 5.53178 5.54520 5.56672 Beta virt. eigenvalues -- 5.57690 5.60785 5.65851 5.68956 5.70338 Beta virt. eigenvalues -- 5.76271 5.80221 5.81924 5.82518 5.85380 Beta virt. eigenvalues -- 5.86058 5.89989 5.91134 5.92947 5.94908 Beta virt. eigenvalues -- 5.96640 5.99466 6.01546 6.01859 6.04158 Beta virt. eigenvalues -- 6.07714 6.09904 6.23223 6.31030 6.36360 Beta virt. eigenvalues -- 6.38412 6.45836 6.52888 6.54782 6.55286 Beta virt. eigenvalues -- 6.56922 6.60617 6.63038 6.64777 6.66548 Beta virt. eigenvalues -- 6.69107 6.69755 6.70229 6.72298 6.74704 Beta virt. eigenvalues -- 6.76650 6.82816 6.85508 6.90535 6.92376 Beta virt. eigenvalues -- 6.96224 7.00514 7.02475 7.06133 7.06680 Beta virt. eigenvalues -- 7.08588 7.13798 7.14518 7.17612 7.25059 Beta virt. eigenvalues -- 7.31750 7.36334 7.38813 7.40289 7.46359 Beta virt. eigenvalues -- 7.63211 7.74448 7.79375 7.85702 7.96614 Beta virt. eigenvalues -- 8.21186 8.30719 8.44056 15.26703 15.88038 Beta virt. eigenvalues -- 16.01936 16.39069 17.28767 17.34993 17.97250 Beta virt. eigenvalues -- 18.70157 19.56726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.422876 0.463958 -0.001139 -0.012919 -0.069898 -0.023438 2 C 0.463958 7.255788 0.448104 0.458321 -0.922719 -0.032119 3 H -0.001139 0.448104 0.351460 0.010954 -0.081963 0.007734 4 H -0.012919 0.458321 0.010954 0.375831 -0.068811 0.009044 5 C -0.069898 -0.922719 -0.081963 -0.068811 6.620447 -0.361294 6 C -0.023438 -0.032119 0.007734 0.009044 -0.361294 6.509892 7 H -0.013122 0.004947 0.002200 0.000993 0.039762 0.301724 8 H -0.033223 -0.139062 -0.004744 -0.003363 -0.080031 0.399223 9 C 0.005792 -0.058724 -0.005628 -0.004650 0.157446 -0.183173 10 C 0.000758 0.000313 0.001072 0.000602 -0.008996 -0.065456 11 H 0.000100 0.000439 0.000114 0.000007 -0.002937 0.009206 12 H -0.000126 -0.001491 -0.000049 0.000037 0.004313 -0.011169 13 H 0.000072 0.001894 0.000058 0.000078 -0.003123 -0.020739 14 C 0.008854 -0.102654 -0.015299 -0.044375 -0.448808 -0.130151 15 H -0.002871 -0.041089 -0.004849 -0.001339 0.056773 0.003629 16 H 0.001194 0.063375 0.002869 0.001389 -0.086614 -0.064391 17 H 0.001632 -0.060097 -0.004098 -0.018581 -0.104476 0.009330 18 O 0.028513 0.072057 0.003235 0.001799 -0.602680 0.222493 19 O -0.003737 0.022128 0.001788 0.002050 -0.124535 0.044268 20 H -0.000797 -0.003350 0.000172 -0.000145 -0.000902 -0.003213 21 O -0.001214 0.002091 0.000857 0.000259 -0.006132 0.077077 22 H -0.000545 -0.006536 -0.000431 -0.000408 0.006231 -0.037645 7 8 9 10 11 12 1 H -0.013122 -0.033223 0.005792 0.000758 0.000100 -0.000126 2 C 0.004947 -0.139062 -0.058724 0.000313 0.000439 -0.001491 3 H 0.002200 -0.004744 -0.005628 0.001072 0.000114 -0.000049 4 H 0.000993 -0.003363 -0.004650 0.000602 0.000007 0.000037 5 C 0.039762 -0.080031 0.157446 -0.008996 -0.002937 0.004313 6 C 0.301724 0.399223 -0.183173 -0.065456 0.009206 -0.011169 7 H 0.537509 -0.074935 -0.058726 0.007710 -0.001794 -0.005828 8 H -0.074935 0.653818 -0.094297 -0.028950 -0.001006 0.002507 9 C -0.058726 -0.094297 6.562188 -0.516565 -0.076866 -0.037750 10 C 0.007710 -0.028950 -0.516565 6.515801 0.416574 0.435742 11 H -0.001794 -0.001006 -0.076866 0.416574 0.347550 0.003937 12 H -0.005828 0.002507 -0.037750 0.435742 0.003937 0.361378 13 H 0.005063 -0.010830 -0.053322 0.398670 -0.010049 -0.001660 14 C 0.007557 0.024665 0.007994 -0.009371 -0.000939 0.002600 15 H -0.005242 0.006647 -0.018412 0.001604 -0.000032 0.001000 16 H 0.005394 -0.002606 -0.046822 -0.002616 -0.000079 -0.000661 17 H -0.000348 0.004478 0.029363 -0.004571 -0.000711 -0.000287 18 O 0.000670 -0.012062 -0.038148 0.002699 0.000207 -0.000096 19 O -0.000634 0.000617 0.018338 -0.006567 0.000489 -0.000852 20 H -0.000811 0.000686 0.002043 -0.000207 0.000015 0.000165 21 O 0.009102 -0.012385 -0.304390 -0.043980 0.007563 -0.007842 22 H -0.008816 0.035628 0.086406 -0.010962 -0.006729 0.003545 13 14 15 16 17 18 1 H 0.000072 0.008854 -0.002871 0.001194 0.001632 0.028513 2 C 0.001894 -0.102654 -0.041089 0.063375 -0.060097 0.072057 3 H 0.000058 -0.015299 -0.004849 0.002869 -0.004098 0.003235 4 H 0.000078 -0.044375 -0.001339 0.001389 -0.018581 0.001799 5 C -0.003123 -0.448808 0.056773 -0.086614 -0.104476 -0.602680 6 C -0.020739 -0.130151 0.003629 -0.064391 0.009330 0.222493 7 H 0.005063 0.007557 -0.005242 0.005394 -0.000348 0.000670 8 H -0.010830 0.024665 0.006647 -0.002606 0.004478 -0.012062 9 C -0.053322 0.007994 -0.018412 -0.046822 0.029363 -0.038148 10 C 0.398670 -0.009371 0.001604 -0.002616 -0.004571 0.002699 11 H -0.010049 -0.000939 -0.000032 -0.000079 -0.000711 0.000207 12 H -0.001660 0.002600 0.001000 -0.000661 -0.000287 -0.000096 13 H 0.395058 0.001700 -0.000366 -0.000134 0.000431 -0.000341 14 C 0.001700 6.682543 0.401576 0.380933 0.480880 0.084074 15 H -0.000366 0.401576 0.370158 -0.009758 -0.015714 -0.003716 16 H -0.000134 0.380933 -0.009758 0.468405 -0.061909 0.001655 17 H 0.000431 0.480880 -0.015714 -0.061909 0.530171 0.008673 18 O -0.000341 0.084074 -0.003716 0.001655 0.008673 8.992274 19 O 0.000280 -0.032053 -0.005208 0.012868 0.001194 -0.223332 20 H -0.000221 0.016404 -0.000822 -0.007264 0.003767 0.047637 21 O 0.024836 0.007930 0.000143 -0.000533 0.000326 0.024615 22 H -0.007855 0.001679 -0.000564 0.008498 0.001126 0.006471 19 20 21 22 1 H -0.003737 -0.000797 -0.001214 -0.000545 2 C 0.022128 -0.003350 0.002091 -0.006536 3 H 0.001788 0.000172 0.000857 -0.000431 4 H 0.002050 -0.000145 0.000259 -0.000408 5 C -0.124535 -0.000902 -0.006132 0.006231 6 C 0.044268 -0.003213 0.077077 -0.037645 7 H -0.000634 -0.000811 0.009102 -0.008816 8 H 0.000617 0.000686 -0.012385 0.035628 9 C 0.018338 0.002043 -0.304390 0.086406 10 C -0.006567 -0.000207 -0.043980 -0.010962 11 H 0.000489 0.000015 0.007563 -0.006729 12 H -0.000852 0.000165 -0.007842 0.003545 13 H 0.000280 -0.000221 0.024836 -0.007855 14 C -0.032053 0.016404 0.007930 0.001679 15 H -0.005208 -0.000822 0.000143 -0.000564 16 H 0.012868 -0.007264 -0.000533 0.008498 17 H 0.001194 0.003767 0.000326 0.001126 18 O -0.223332 0.047637 0.024615 0.006471 19 O 8.557345 0.167863 -0.071775 -0.044970 20 H 0.167863 0.607762 0.001538 0.007905 21 O -0.071775 0.001538 9.146534 -0.009374 22 H -0.044970 0.007905 -0.009374 0.662660 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001533 -0.006198 -0.001105 0.001946 0.003221 0.000986 2 C -0.006198 0.040980 0.003985 0.005789 -0.027493 0.000651 3 H -0.001105 0.003985 -0.000125 0.001293 -0.003526 -0.000368 4 H 0.001946 0.005789 0.001293 -0.006371 -0.002602 -0.000287 5 C 0.003221 -0.027493 -0.003526 -0.002602 0.049627 0.036317 6 C 0.000986 0.000651 -0.000368 -0.000287 0.036317 -0.106858 7 H -0.001647 0.005002 0.000165 0.001159 -0.009103 0.005647 8 H 0.002767 -0.007917 -0.000425 -0.001645 0.018365 -0.008436 9 C -0.000633 -0.020700 -0.001255 -0.000442 -0.044840 0.010572 10 C 0.000210 0.004146 0.000473 -0.000053 -0.002017 0.035695 11 H 0.000050 0.000275 0.000014 -0.000007 0.000337 0.000773 12 H 0.000017 0.000288 0.000049 -0.000026 -0.000525 0.009363 13 H -0.000055 -0.000248 -0.000004 -0.000004 -0.000288 -0.002778 14 C -0.001082 0.004597 0.000277 0.002114 -0.015848 0.006229 15 H -0.000109 0.002834 0.000359 -0.000162 0.002988 0.005252 16 H -0.000085 0.005430 0.000381 -0.000093 0.003618 0.007361 17 H 0.000550 -0.013131 -0.001103 -0.000027 -0.001037 -0.006773 18 O 0.000246 0.000334 -0.000016 -0.000191 -0.000269 -0.001574 19 O 0.000143 -0.000725 -0.000028 -0.000202 0.000310 0.000703 20 H -0.000060 0.000185 0.000034 0.000061 -0.000333 0.000090 21 O 0.000004 0.000827 0.000000 0.000016 -0.001246 0.007093 22 H 0.000093 -0.000067 -0.000040 -0.000002 -0.002437 0.016109 7 8 9 10 11 12 1 H -0.001647 0.002767 -0.000633 0.000210 0.000050 0.000017 2 C 0.005002 -0.007917 -0.020700 0.004146 0.000275 0.000288 3 H 0.000165 -0.000425 -0.001255 0.000473 0.000014 0.000049 4 H 0.001159 -0.001645 -0.000442 -0.000053 -0.000007 -0.000026 5 C -0.009103 0.018365 -0.044840 -0.002017 0.000337 -0.000525 6 C 0.005647 -0.008436 0.010572 0.035695 0.000773 0.009363 7 H 0.003904 0.005064 -0.023674 0.003680 0.000421 0.001044 8 H 0.005064 -0.015576 0.052295 -0.001215 -0.001202 0.000875 9 C -0.023674 0.052295 1.328964 -0.149227 -0.025041 -0.030444 10 C 0.003680 -0.001215 -0.149227 -0.026935 0.017924 0.005993 11 H 0.000421 -0.001202 -0.025041 0.017924 0.012160 0.003674 12 H 0.001044 0.000875 -0.030444 0.005993 0.003674 -0.000111 13 H 0.000260 0.000032 0.018886 -0.002158 -0.004867 -0.000192 14 C 0.001017 0.000526 -0.013469 0.002619 0.001032 0.000113 15 H 0.000937 -0.000296 -0.017474 0.001564 0.000054 -0.000020 16 H 0.002242 -0.001346 -0.041753 0.005500 0.000984 0.000286 17 H -0.001824 0.001544 0.030691 -0.003702 -0.000285 -0.000130 18 O 0.000389 -0.001167 0.001820 0.000037 -0.000023 -0.000027 19 O -0.000047 0.000593 -0.001687 0.000382 0.000087 0.000002 20 H -0.000044 0.000140 -0.000319 0.000070 0.000016 0.000012 21 O 0.001674 -0.006034 -0.133700 0.021750 0.001113 0.002589 22 H -0.000133 0.002379 -0.036881 0.001405 0.000603 -0.000436 13 14 15 16 17 18 1 H -0.000055 -0.001082 -0.000109 -0.000085 0.000550 0.000246 2 C -0.000248 0.004597 0.002834 0.005430 -0.013131 0.000334 3 H -0.000004 0.000277 0.000359 0.000381 -0.001103 -0.000016 4 H -0.000004 0.002114 -0.000162 -0.000093 -0.000027 -0.000191 5 C -0.000288 -0.015848 0.002988 0.003618 -0.001037 -0.000269 6 C -0.002778 0.006229 0.005252 0.007361 -0.006773 -0.001574 7 H 0.000260 0.001017 0.000937 0.002242 -0.001824 0.000389 8 H 0.000032 0.000526 -0.000296 -0.001346 0.001544 -0.001167 9 C 0.018886 -0.013469 -0.017474 -0.041753 0.030691 0.001820 10 C -0.002158 0.002619 0.001564 0.005500 -0.003702 0.000037 11 H -0.004867 0.001032 0.000054 0.000984 -0.000285 -0.000023 12 H -0.000192 0.000113 -0.000020 0.000286 -0.000130 -0.000027 13 H 0.028776 -0.000521 0.000010 -0.000526 0.000165 0.000051 14 C -0.000521 0.040358 -0.003713 0.006869 -0.017137 0.000400 15 H 0.000010 -0.003713 -0.000445 0.004472 -0.007555 -0.000489 16 H -0.000526 0.006869 0.004472 0.014799 -0.021969 0.000432 17 H 0.000165 -0.017137 -0.007555 -0.021969 0.047607 -0.000370 18 O 0.000051 0.000400 -0.000489 0.000432 -0.000370 -0.000191 19 O -0.000036 -0.000490 0.000063 -0.000198 0.000886 -0.000108 20 H -0.000012 -0.000209 0.000054 -0.000041 -0.000131 -0.000515 21 O 0.000917 0.003493 0.001028 0.004379 -0.002635 0.000086 22 H 0.000547 -0.000673 -0.000086 -0.000631 0.000382 0.000294 19 20 21 22 1 H 0.000143 -0.000060 0.000004 0.000093 2 C -0.000725 0.000185 0.000827 -0.000067 3 H -0.000028 0.000034 0.000000 -0.000040 4 H -0.000202 0.000061 0.000016 -0.000002 5 C 0.000310 -0.000333 -0.001246 -0.002437 6 C 0.000703 0.000090 0.007093 0.016109 7 H -0.000047 -0.000044 0.001674 -0.000133 8 H 0.000593 0.000140 -0.006034 0.002379 9 C -0.001687 -0.000319 -0.133700 -0.036881 10 C 0.000382 0.000070 0.021750 0.001405 11 H 0.000087 0.000016 0.001113 0.000603 12 H 0.000002 0.000012 0.002589 -0.000436 13 H -0.000036 -0.000012 0.000917 0.000547 14 C -0.000490 -0.000209 0.003493 -0.000673 15 H 0.000063 0.000054 0.001028 -0.000086 16 H -0.000198 -0.000041 0.004379 -0.000631 17 H 0.000886 -0.000131 -0.002635 0.000382 18 O -0.000108 -0.000515 0.000086 0.000294 19 O -0.000105 0.001325 0.000803 -0.000083 20 H 0.001325 -0.001020 -0.000143 0.000260 21 O 0.000803 -0.000143 0.199805 0.015299 22 H -0.000083 0.000260 0.015299 -0.019651 Mulliken charges and spin densities: 1 2 1 H 0.229280 -0.002274 2 C -1.425574 -0.001157 3 H 0.287582 -0.000966 4 H 0.293227 0.000265 5 C 2.088948 0.003218 6 C -0.660831 0.015768 7 H 0.247625 -0.003869 8 H 0.369223 0.039322 9 C 0.627905 0.901689 10 C -1.083302 -0.083859 11 H 0.314940 0.008094 12 H 0.252585 -0.007607 13 H 0.280500 0.037955 14 C -1.325739 0.016503 15 H 0.268453 -0.010734 16 H 0.336805 -0.009889 17 H 0.199420 0.004015 18 O -0.616697 -0.000851 19 O -0.315564 0.001589 20 H 0.161775 -0.000582 21 O -0.845247 0.117118 22 H 0.314685 -0.023748 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.615485 -0.004133 5 C 2.088948 0.003218 6 C -0.043983 0.051221 9 C 0.627905 0.901689 10 C -0.235277 -0.045417 14 C -0.521061 -0.000104 18 O -0.616697 -0.000851 19 O -0.153789 0.001007 21 O -0.530561 0.093370 Electronic spatial extent (au): = 1380.6616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9018 Y= -1.4359 Z= 1.3848 Tot= 2.7562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3968 YY= -53.1143 ZZ= -56.3568 XY= 3.3748 XZ= 3.0400 YZ= 3.5917 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1075 YY= 3.1750 ZZ= -0.0675 XY= 3.3748 XZ= 3.0400 YZ= 3.5917 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2327 YYY= 22.5195 ZZZ= -3.3595 XYY= 11.9496 XXY= -1.9552 XXZ= 4.9379 XZZ= 3.1522 YZZ= 5.9408 YYZ= 8.0406 XYZ= 5.5813 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1067.7855 YYYY= -451.7583 ZZZZ= -249.2825 XXXY= 19.3916 XXXZ= 1.9761 YYYX= 25.7451 YYYZ= 13.1194 ZZZX= -1.7376 ZZZY= 1.4956 XXYY= -264.3134 XXZZ= -217.8846 YYZZ= -121.5564 XXYZ= 9.4279 YYXZ= 9.2178 ZZXY= 2.2684 N-N= 5.060086371617D+02 E-N=-2.092252244818D+03 KE= 4.589800937752D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.08094 -0.02888 -0.02700 2 C(13) -0.00149 -1.67882 -0.59905 -0.55999 3 H(1) 0.00006 0.27480 0.09805 0.09166 4 H(1) 0.00002 0.07000 0.02498 0.02335 5 C(13) 0.02952 33.18889 11.84262 11.07062 6 C(13) -0.00961 -10.79873 -3.85325 -3.60207 7 H(1) 0.00028 1.25678 0.44845 0.41922 8 H(1) 0.01710 76.41653 27.26732 25.48981 9 C(13) 0.10461 117.60579 41.96467 39.22907 10 C(13) -0.01233 -13.86654 -4.94792 -4.62538 11 H(1) 0.00677 30.26719 10.80009 10.09605 12 H(1) 0.00319 14.24421 5.08269 4.75136 13 H(1) 0.02317 103.57931 36.95967 34.55034 14 C(13) 0.00155 1.74692 0.62334 0.58271 15 H(1) 0.00018 0.82082 0.29289 0.27380 16 H(1) 0.00032 1.44502 0.51562 0.48201 17 H(1) 0.00021 0.93518 0.33370 0.31194 18 O(17) 0.00106 -0.64281 -0.22937 -0.21442 19 O(17) -0.00090 0.54356 0.19396 0.18131 20 H(1) 0.00000 0.02030 0.00724 0.00677 21 O(17) 0.01769 -10.72306 -3.82626 -3.57683 22 H(1) -0.00157 -7.01502 -2.50313 -2.33996 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002381 -0.001391 -0.000990 2 Atom 0.002881 -0.002114 -0.000766 3 Atom 0.001559 0.000277 -0.001836 4 Atom 0.002400 -0.001231 -0.001169 5 Atom 0.037238 -0.020181 -0.017057 6 Atom 0.025922 -0.012695 -0.013227 7 Atom -0.002544 0.006809 -0.004265 8 Atom 0.002245 -0.006094 0.003849 9 Atom -0.422463 -0.519825 0.942288 10 Atom 0.015896 -0.004606 -0.011290 11 Atom 0.015968 -0.008453 -0.007515 12 Atom -0.000857 0.008731 -0.007873 13 Atom 0.007015 -0.003854 -0.003161 14 Atom 0.009267 -0.007960 -0.001307 15 Atom 0.002630 -0.001453 -0.001177 16 Atom 0.006278 -0.006322 0.000044 17 Atom 0.003329 -0.002793 -0.000536 18 Atom 0.002351 0.000196 -0.002547 19 Atom 0.002034 0.002753 -0.004787 20 Atom 0.001881 0.000426 -0.002306 21 Atom -0.298559 -0.361962 0.660521 22 Atom 0.008727 0.003469 -0.012197 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002012 -0.001445 0.000706 2 Atom -0.002030 -0.001384 0.000665 3 Atom -0.002871 -0.000303 0.000303 4 Atom -0.001096 -0.000243 0.000190 5 Atom 0.003352 0.010515 0.002332 6 Atom -0.014090 -0.019925 0.007131 7 Atom -0.012837 -0.005120 0.007517 8 Atom -0.004080 -0.010068 0.002558 9 Atom -0.014150 0.362908 -0.063001 10 Atom 0.012536 0.004871 0.002174 11 Atom 0.003591 -0.005818 -0.001899 12 Atom 0.013364 -0.000967 -0.001062 13 Atom 0.007010 0.006274 0.002594 14 Atom -0.002846 0.000911 0.000774 15 Atom -0.004151 0.005622 -0.003414 16 Atom 0.002588 0.010893 0.003211 17 Atom -0.000127 0.002743 0.000167 18 Atom 0.006243 0.000236 0.002758 19 Atom 0.001770 0.000548 -0.001425 20 Atom 0.003309 0.000626 0.000516 21 Atom -0.005709 0.202358 -0.104924 22 Atom 0.026530 -0.006948 -0.009457 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0023 -1.211 -0.432 -0.404 0.3718 0.9239 -0.0901 1 H(1) Bbb -0.0015 -0.813 -0.290 -0.271 0.3286 -0.0402 0.9436 Bcc 0.0038 2.024 0.722 0.675 0.8682 -0.3805 -0.3185 Baa -0.0029 -0.383 -0.137 -0.128 0.3121 0.9454 -0.0941 2 C(13) Bbb -0.0012 -0.165 -0.059 -0.055 0.3148 -0.0095 0.9491 Bcc 0.0041 0.548 0.196 0.183 0.8964 -0.3259 -0.3006 Baa -0.0020 -1.087 -0.388 -0.362 0.5872 0.7638 -0.2681 3 H(1) Bbb -0.0019 -0.990 -0.353 -0.330 0.2239 0.1650 0.9605 Bcc 0.0039 2.076 0.741 0.693 0.7779 -0.6240 -0.0741 Baa -0.0016 -0.839 -0.299 -0.280 0.2377 0.9263 -0.2922 4 H(1) Bbb -0.0012 -0.616 -0.220 -0.205 0.1465 0.2632 0.9536 Bcc 0.0027 1.455 0.519 0.485 0.9602 -0.2694 -0.0732 Baa -0.0215 -2.889 -1.031 -0.964 0.0519 0.8303 -0.5549 5 C(13) Bbb -0.0179 -2.403 -0.857 -0.802 -0.1883 0.5538 0.8111 Bcc 0.0394 5.292 1.888 1.765 0.9807 0.0624 0.1851 Baa -0.0219 -2.932 -1.046 -0.978 0.3158 -0.2308 0.9203 6 C(13) Bbb -0.0172 -2.311 -0.825 -0.771 0.3545 0.9284 0.1112 Bcc 0.0391 5.243 1.871 1.749 0.8801 -0.2912 -0.3750 Baa -0.0115 -6.154 -2.196 -2.053 0.8137 0.5807 -0.0273 7 H(1) Bbb -0.0078 -4.146 -1.480 -1.383 0.2299 -0.2783 0.9326 Bcc 0.0193 10.300 3.675 3.436 -0.5339 0.7651 0.3600 Baa -0.0083 -4.449 -1.587 -1.484 0.6122 0.7052 0.3577 8 H(1) Bbb -0.0059 -3.135 -1.119 -1.046 -0.4184 0.6728 -0.6102 Bcc 0.0142 7.584 2.706 2.530 -0.6709 0.2238 0.7069 Baa -0.5227 -70.147 -25.030 -23.398 -0.1386 0.9874 0.0768 9 C(13) Bbb -0.5127 -68.803 -24.551 -22.950 0.9604 0.1529 -0.2329 Bcc 1.0355 138.950 49.581 46.349 0.2417 -0.0415 0.9695 Baa -0.0121 -1.629 -0.581 -0.543 -0.1722 0.0022 0.9851 10 C(13) Bbb -0.0105 -1.414 -0.505 -0.472 -0.4160 0.9063 -0.0747 Bcc 0.0227 3.043 1.086 1.015 0.8929 0.4227 0.1551 Baa -0.0100 -5.325 -1.900 -1.776 0.0529 0.7269 0.6847 11 H(1) Bbb -0.0079 -4.234 -1.511 -1.412 0.2690 -0.6707 0.6912 Bcc 0.0179 9.559 3.411 3.189 0.9617 0.1476 -0.2310 Baa -0.0103 -5.482 -1.956 -1.829 0.8176 -0.5706 0.0767 12 H(1) Bbb -0.0079 -4.235 -1.511 -1.413 -0.0315 0.0887 0.9956 Bcc 0.0182 9.717 3.467 3.241 0.5749 0.8164 -0.0546 Baa -0.0074 -3.949 -1.409 -1.317 -0.5091 0.8238 0.2494 13 H(1) Bbb -0.0058 -3.120 -1.113 -1.041 -0.2149 -0.4022 0.8900 Bcc 0.0132 7.069 2.522 2.358 0.8335 0.3995 0.3818 Baa -0.0085 -1.145 -0.409 -0.382 0.1629 0.9787 -0.1253 14 C(13) Bbb -0.0012 -0.167 -0.060 -0.056 -0.0492 0.1349 0.9896 Bcc 0.0098 1.312 0.468 0.438 0.9854 -0.1550 0.0701 Baa -0.0053 -2.826 -1.008 -0.943 -0.4758 0.2381 0.8467 15 H(1) Bbb -0.0040 -2.152 -0.768 -0.718 0.5035 0.8630 0.0403 Bcc 0.0093 4.978 1.776 1.661 0.7211 -0.4455 0.5306 Baa -0.0088 -4.669 -1.666 -1.557 -0.4508 -0.4987 0.7404 16 H(1) Bbb -0.0065 -3.459 -1.234 -1.154 -0.4336 0.8473 0.3067 Bcc 0.0152 8.129 2.900 2.711 0.7803 0.1828 0.5982 Baa -0.0028 -1.516 -0.541 -0.506 0.1090 0.9737 -0.2001 17 H(1) Bbb -0.0019 -1.019 -0.364 -0.340 -0.4472 0.2278 0.8649 Bcc 0.0048 2.535 0.905 0.846 0.8877 -0.0048 0.4603 Baa -0.0062 0.448 0.160 0.150 -0.5014 0.7056 -0.5007 18 O(17) Bbb -0.0018 0.129 0.046 0.043 -0.4599 0.2728 0.8450 Bcc 0.0080 -0.578 -0.206 -0.193 0.7328 0.6540 0.1877 Baa -0.0052 0.373 0.133 0.124 -0.1240 0.2028 0.9713 19 O(17) Bbb 0.0009 -0.064 -0.023 -0.021 0.7861 -0.5772 0.2208 Bcc 0.0043 -0.309 -0.110 -0.103 0.6055 0.7910 -0.0879 Baa -0.0024 -1.281 -0.457 -0.427 -0.0542 -0.1175 0.9916 20 H(1) Bbb -0.0022 -1.192 -0.425 -0.398 -0.6309 0.7737 0.0572 Bcc 0.0046 2.474 0.883 0.825 0.7740 0.6225 0.1161 Baa -0.3780 27.351 9.760 9.123 -0.3412 0.9263 0.1601 21 O(17) Bbb -0.3336 24.135 8.612 8.051 0.9193 0.3643 -0.1487 Bcc 0.7115 -51.487 -18.372 -17.174 0.1960 -0.0964 0.9758 Baa -0.0214 -11.406 -4.070 -3.805 -0.5809 0.7450 0.3279 22 H(1) Bbb -0.0142 -7.553 -2.695 -2.519 0.3912 -0.0977 0.9151 Bcc 0.0355 18.959 6.765 6.324 0.7138 0.6598 -0.2347 --------------------------------------------------------------------------------- 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 -0.000501755 0.000532674 0.003755874 2 6 -0.001314135 0.000230645 0.000804100 3 1 0.000548138 0.003613036 -0.001115808 4 1 -0.003771945 -0.000300208 -0.000801901 5 6 0.002087585 0.003704683 -0.001845111 6 6 0.001214913 -0.000389952 0.000361687 7 1 0.000597011 0.003471703 0.000279050 8 1 -0.000495481 -0.000597423 0.004220140 9 6 -0.000975630 0.006238888 -0.003210800 10 6 0.000033402 -0.000416703 -0.000221673 11 1 0.003042719 -0.001361499 -0.002297863 12 1 0.000041449 0.003781383 -0.001015881 13 1 0.002639229 0.000318181 0.003782388 14 6 -0.000212311 -0.000335447 -0.000989234 15 1 0.001100238 0.003002047 -0.002089522 16 1 0.001774487 -0.002030850 -0.002006235 17 1 -0.003447568 -0.000504881 -0.001941891 18 8 -0.012444373 0.007178009 0.007257080 19 8 0.014261070 -0.010248124 0.004969550 20 1 -0.006053654 -0.005175755 -0.009030481 21 8 0.010109101 -0.004654428 0.000208890 22 1 -0.008232488 -0.006055978 0.000927643 ------------------------------------------------------------------- Cartesian Forces: Max 0.014261070 RMS 0.004288040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017880322 RMS 0.003531315 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 0.00280 0.00377 0.00558 0.00698 Eigenvalues --- 0.00828 0.00890 0.01589 0.02017 0.03382 Eigenvalues --- 0.03966 0.05338 0.05438 0.05472 0.05500 Eigenvalues --- 0.05648 0.05696 0.07141 0.07283 0.07466 Eigenvalues --- 0.10366 0.13523 0.15829 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16705 Eigenvalues --- 0.21674 0.22067 0.23323 0.25000 0.26877 Eigenvalues --- 0.28812 0.29479 0.31842 0.32877 0.32923 Eigenvalues --- 0.32948 0.34044 0.34053 0.34098 0.34164 Eigenvalues --- 0.34173 0.34228 0.34234 0.34260 0.34362 Eigenvalues --- 0.36891 0.37506 0.49951 0.51848 0.52460 RFO step: Lambda=-3.71044745D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04869706 RMS(Int)= 0.00117828 Iteration 2 RMS(Cart)= 0.00108603 RMS(Int)= 0.00001919 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00001918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06947 -0.00377 0.00000 -0.01089 -0.01089 2.05857 R2 2.06938 -0.00379 0.00000 -0.01094 -0.01094 2.05843 R3 2.06894 -0.00381 0.00000 -0.01101 -0.01101 2.05794 R4 2.90396 -0.00694 0.00000 -0.02378 -0.02378 2.88019 R5 2.94662 -0.00845 0.00000 -0.03102 -0.03102 2.91560 R6 2.89014 -0.00701 0.00000 -0.02348 -0.02348 2.86666 R7 2.76011 -0.00980 0.00000 -0.02629 -0.02629 2.73381 R8 2.07256 -0.00352 0.00000 -0.01022 -0.01022 2.06234 R9 2.09143 -0.00425 0.00000 -0.01275 -0.01275 2.07867 R10 2.84434 -0.00705 0.00000 -0.02188 -0.02188 2.82246 R11 2.82569 -0.00614 0.00000 -0.01847 -0.01847 2.80721 R12 2.59915 -0.01092 0.00000 -0.02170 -0.02170 2.57745 R13 2.07164 -0.00400 0.00000 -0.01161 -0.01161 2.06003 R14 2.07055 -0.00387 0.00000 -0.01122 -0.01122 2.05933 R15 2.09187 -0.00456 0.00000 -0.01369 -0.01369 2.07818 R16 2.07039 -0.00373 0.00000 -0.01081 -0.01081 2.05959 R17 2.06723 -0.00322 0.00000 -0.00928 -0.00928 2.05796 R18 2.07241 -0.00395 0.00000 -0.01147 -0.01147 2.06094 R19 2.75090 -0.01788 0.00000 -0.04721 -0.04721 2.70369 R20 1.84162 -0.01200 0.00000 -0.02272 -0.02272 1.81890 R21 1.84745 -0.01012 0.00000 -0.01938 -0.01938 1.82807 A1 1.89468 0.00055 0.00000 0.00316 0.00315 1.89784 A2 1.89459 0.00073 0.00000 0.00462 0.00462 1.89921 A3 1.93477 -0.00069 0.00000 -0.00424 -0.00425 1.93052 A4 1.89273 0.00058 0.00000 0.00364 0.00363 1.89636 A5 1.91210 -0.00045 0.00000 -0.00284 -0.00284 1.90926 A6 1.93401 -0.00067 0.00000 -0.00397 -0.00398 1.93003 A7 1.90821 0.00014 0.00000 0.00194 0.00195 1.91016 A8 1.94076 0.00042 0.00000 0.00387 0.00387 1.94463 A9 1.74034 0.00046 0.00000 0.01049 0.01048 1.75082 A10 1.97843 -0.00082 0.00000 -0.01015 -0.01016 1.96827 A11 1.95216 0.00006 0.00000 -0.00150 -0.00156 1.95060 A12 1.93005 -0.00006 0.00000 -0.00191 -0.00197 1.92808 A13 1.85535 0.00109 0.00000 0.00538 0.00538 1.86074 A14 1.85689 0.00125 0.00000 0.00335 0.00328 1.86017 A15 2.08668 -0.00399 0.00000 -0.01985 -0.01987 2.06680 A16 1.85135 -0.00021 0.00000 0.00717 0.00714 1.85849 A17 1.86301 0.00116 0.00000 0.00561 0.00563 1.86863 A18 1.93630 0.00104 0.00000 0.00144 0.00138 1.93768 A19 2.10146 -0.00045 0.00000 0.00072 0.00068 2.10214 A20 2.07058 -0.00127 0.00000 -0.00303 -0.00309 2.06748 A21 1.95594 0.00184 0.00000 0.01108 0.01106 1.96701 A22 1.92865 -0.00051 0.00000 -0.00285 -0.00286 1.92579 A23 1.94351 -0.00054 0.00000 -0.00359 -0.00360 1.93991 A24 1.95565 -0.00083 0.00000 -0.00505 -0.00506 1.95059 A25 1.89201 0.00056 0.00000 0.00341 0.00341 1.89542 A26 1.86454 0.00080 0.00000 0.00538 0.00538 1.86992 A27 1.87627 0.00065 0.00000 0.00346 0.00345 1.87971 A28 1.91976 -0.00082 0.00000 -0.00488 -0.00489 1.91487 A29 1.94944 -0.00110 0.00000 -0.00721 -0.00723 1.94221 A30 1.92683 -0.00038 0.00000 -0.00198 -0.00199 1.92484 A31 1.86599 0.00089 0.00000 0.00474 0.00471 1.87070 A32 1.89011 0.00073 0.00000 0.00542 0.00542 1.89553 A33 1.90987 0.00078 0.00000 0.00452 0.00451 1.91438 A34 1.94556 -0.00368 0.00000 -0.01452 -0.01452 1.93103 A35 1.77839 -0.00144 0.00000 -0.00882 -0.00882 1.76957 A36 1.90087 -0.00312 0.00000 -0.01908 -0.01908 1.88180 D1 0.92110 0.00031 0.00000 0.00368 0.00369 0.92479 D2 3.11884 -0.00035 0.00000 -0.00520 -0.00522 3.11363 D3 -1.12794 -0.00002 0.00000 -0.00043 -0.00042 -1.12837 D4 -1.16952 0.00035 0.00000 0.00424 0.00425 -1.16527 D5 1.02822 -0.00032 0.00000 -0.00464 -0.00465 1.02357 D6 3.06462 0.00001 0.00000 0.00013 0.00014 3.06476 D7 3.02594 0.00033 0.00000 0.00403 0.00404 3.02998 D8 -1.05950 -0.00033 0.00000 -0.00485 -0.00486 -1.06436 D9 0.97690 0.00000 0.00000 -0.00008 -0.00007 0.97683 D10 0.70881 0.00004 0.00000 -0.01789 -0.01788 0.69093 D11 -1.25910 -0.00075 0.00000 -0.02986 -0.02986 -1.28896 D12 2.81586 -0.00021 0.00000 -0.01936 -0.01937 2.79649 D13 -1.46713 -0.00001 0.00000 -0.01710 -0.01708 -1.48421 D14 2.84815 -0.00080 0.00000 -0.02906 -0.02906 2.81909 D15 0.63992 -0.00026 0.00000 -0.01856 -0.01857 0.62135 D16 2.61945 0.00069 0.00000 -0.00508 -0.00508 2.61437 D17 0.65154 -0.00010 0.00000 -0.01705 -0.01706 0.63448 D18 -1.55669 0.00044 0.00000 -0.00655 -0.00657 -1.56326 D19 -1.13202 0.00017 0.00000 0.00020 0.00020 -1.13182 D20 3.08206 0.00028 0.00000 0.00202 0.00201 3.08407 D21 0.95282 0.00032 0.00000 0.00258 0.00258 0.95540 D22 1.02621 0.00006 0.00000 -0.00187 -0.00187 1.02434 D23 -1.04289 0.00017 0.00000 -0.00005 -0.00006 -1.04296 D24 3.11106 0.00020 0.00000 0.00052 0.00051 3.11156 D25 -3.04863 -0.00056 0.00000 -0.01343 -0.01342 -3.06205 D26 1.16545 -0.00045 0.00000 -0.01162 -0.01161 1.15384 D27 -0.96378 -0.00042 0.00000 -0.01105 -0.01104 -0.97482 D28 3.14074 -0.00017 0.00000 -0.00689 -0.00688 3.13385 D29 1.12489 -0.00058 0.00000 -0.01404 -0.01405 1.11084 D30 -1.09800 0.00051 0.00000 0.00212 0.00213 -1.09587 D31 -2.51831 0.00013 0.00000 -0.01021 -0.01021 -2.52853 D32 1.23838 -0.00071 0.00000 -0.02959 -0.02955 1.20882 D33 -0.41510 -0.00017 0.00000 -0.01189 -0.01192 -0.42701 D34 -2.94159 -0.00101 0.00000 -0.03127 -0.03126 -2.97285 D35 1.59436 0.00076 0.00000 0.00053 0.00050 1.59486 D36 -0.93214 -0.00008 0.00000 -0.01885 -0.01884 -0.95098 D37 2.91513 0.00005 0.00000 -0.00674 -0.00676 2.90836 D38 0.81132 0.00005 0.00000 -0.00674 -0.00676 0.80455 D39 -1.29091 0.00017 0.00000 -0.00516 -0.00519 -1.29610 D40 -0.80464 -0.00011 0.00000 0.00716 0.00718 -0.79745 D41 -2.90845 -0.00011 0.00000 0.00716 0.00719 -2.90126 D42 1.27251 0.00001 0.00000 0.00873 0.00876 1.28127 D43 -0.48349 0.00003 0.00000 0.00637 0.00638 -0.47711 D44 -3.05818 -0.00008 0.00000 -0.00851 -0.00852 -3.06670 D45 1.74329 -0.00099 0.00000 -0.10650 -0.10650 1.63679 Item Value Threshold Converged? Maximum Force 0.017880 0.000450 NO RMS Force 0.003531 0.000300 NO Maximum Displacement 0.208909 0.001800 NO RMS Displacement 0.048768 0.001200 NO Predicted change in Energy=-1.908735D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.998647 -1.534116 -1.570339 2 6 0 2.000750 -1.486391 -0.482036 3 1 0 1.719128 -2.462246 -0.088441 4 1 0 3.008547 -1.251566 -0.142696 5 6 0 1.011281 -0.437137 0.010901 6 6 0 -0.373834 -0.703551 -0.614343 7 1 0 -0.512199 -1.786083 -0.616487 8 1 0 -0.307055 -0.395346 -1.668156 9 6 0 -1.576411 -0.109282 0.042496 10 6 0 -2.866770 -0.845150 0.057369 11 1 0 -3.556188 -0.386824 0.766596 12 1 0 -2.721455 -1.887992 0.338301 13 1 0 -3.356557 -0.829232 -0.927139 14 6 0 0.970795 -0.382570 1.526347 15 1 0 0.586015 -1.324069 1.917981 16 1 0 0.306725 0.406639 1.875825 17 1 0 1.972987 -0.223157 1.925866 18 8 0 1.618742 0.762578 -0.522517 19 8 0 0.839227 1.914498 -0.187213 20 1 0 1.270567 2.206906 0.622037 21 8 0 -1.742508 1.243566 -0.007698 22 1 0 -0.866425 1.646775 -0.083281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089351 0.000000 3 H 1.770756 1.089275 0.000000 4 H 1.771411 1.089013 1.769545 0.000000 5 C 2.163002 1.524130 2.147553 2.162397 0.000000 6 C 2.689318 2.503796 2.783895 3.458796 1.542870 7 H 2.697716 2.534326 2.390575 3.592470 2.129380 8 H 2.573447 2.814823 3.297422 3.748781 2.135179 9 C 4.172820 3.868804 4.051439 4.728736 2.608569 10 C 5.176523 4.939120 4.864845 5.892754 3.899732 11 H 6.134635 5.800664 5.733012 6.683588 4.629836 12 H 5.103676 4.809726 4.497851 5.785268 4.018145 13 H 5.439557 5.415784 5.397474 6.427150 4.484602 14 C 3.460059 2.512536 2.737261 2.773679 1.516969 15 H 3.769353 2.790682 2.570043 3.181243 2.145799 16 H 4.301764 3.465948 3.752829 3.758179 2.164786 17 H 3.733996 2.719288 3.022481 2.531592 2.153546 18 O 2.552853 2.281541 3.255455 2.476408 1.446672 19 O 3.892330 3.605843 4.465408 3.838215 2.366229 20 H 4.396801 3.923339 4.744150 3.945430 2.726111 21 O 4.914632 4.657214 5.071734 5.368094 3.226214 22 H 4.531892 4.265727 4.854808 4.839351 2.806659 6 7 8 9 10 6 C 0.000000 7 H 1.091341 0.000000 8 H 1.099987 1.755632 0.000000 9 C 1.493581 2.092478 2.149285 0.000000 10 C 2.585726 2.623631 3.119599 1.485513 0.000000 11 H 3.483488 3.624461 4.060167 2.126234 1.090121 12 H 2.796740 2.408904 3.476088 2.135986 1.089751 13 H 3.001712 3.017025 3.168094 2.151149 1.099728 14 C 2.548256 2.959875 3.440627 2.960533 4.135067 15 H 2.778312 2.800546 3.810574 3.109539 3.951324 16 H 2.810092 3.419106 3.685065 2.678333 3.865854 17 H 3.491562 3.883612 4.259723 4.019735 5.225074 18 O 2.475545 3.323464 2.522294 3.359818 4.800091 19 O 2.916872 3.962945 2.973640 3.159709 4.627083 20 H 3.564190 4.544905 3.808620 3.715626 5.172181 21 O 2.456126 3.326117 2.739284 1.363930 2.372959 22 H 2.459411 3.492033 2.644802 1.898324 3.198570 11 12 13 14 15 11 H 0.000000 12 H 1.770232 0.000000 13 H 1.761908 1.767955 0.000000 14 C 4.590296 4.160584 4.994504 0.000000 15 H 4.400223 3.708471 4.887069 1.089886 0.000000 16 H 4.096593 4.098681 4.775314 1.089024 1.753605 17 H 5.651767 5.227793 6.075442 1.090604 1.770807 18 O 5.455533 5.157891 5.239386 2.434963 3.372929 19 O 5.052278 5.235795 5.067558 2.868819 3.870953 20 H 5.481414 5.725813 5.747030 2.759171 3.823070 21 O 2.558738 3.299198 2.783346 3.515625 3.965225 22 H 3.477447 4.014155 3.611573 3.175613 3.865300 16 17 18 19 20 16 H 0.000000 17 H 1.782014 0.000000 18 O 2.756832 2.663033 0.000000 19 O 2.610234 3.212489 1.430732 0.000000 20 H 2.396234 2.845799 1.875450 0.962518 0.000000 21 O 2.906451 4.437888 3.434296 2.673524 3.225401 22 H 2.598521 3.949123 2.674095 1.729661 2.319042 21 22 21 O 0.000000 22 H 0.967373 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 2.020764 -1.528139 -1.537785 2 6 0 2.010747 -1.474216 -0.449815 3 1 0 1.730455 -2.449433 -0.053697 4 1 0 3.013427 -1.231630 -0.100913 5 6 0 1.009972 -0.427928 0.026315 6 6 0 -0.366705 -0.705913 -0.612382 7 1 0 -0.498831 -1.789223 -0.609805 8 1 0 -0.290227 -0.403322 -1.667162 9 6 0 -1.579747 -0.114898 0.027941 10 6 0 -2.865952 -0.858133 0.033039 11 1 0 -3.565666 -0.399785 0.732096 12 1 0 -2.717729 -1.898501 0.321521 13 1 0 -3.345077 -0.850651 -0.956802 14 6 0 0.952680 -0.364981 1.540895 15 1 0 0.569063 -1.306452 1.933734 16 1 0 0.280333 0.422341 1.878602 17 1 0 1.949533 -0.197495 1.950343 18 8 0 1.616316 0.772235 -0.507366 19 8 0 0.826608 1.921507 -0.187168 20 1 0 1.247430 2.221005 0.625021 21 8 0 -1.753040 1.236658 -0.031828 22 1 0 -0.878512 1.644500 -0.100215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2590834 1.2116865 0.9654704 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 512.7106349222 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 = 512.6960207685 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.75D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p010.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.003971 0.003342 -0.002700 Ang= 0.67 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) = -462.034853950 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0058 = 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 0.000015513 -0.000030780 -0.000010790 2 6 -0.000053741 -0.000643683 0.000819917 3 1 0.000262283 -0.000026930 -0.000157615 4 1 0.000199756 -0.000183353 -0.000113108 5 6 0.002762748 0.000150383 -0.002517198 6 6 -0.000477196 -0.000767102 -0.000100943 7 1 -0.000079954 0.000268948 -0.000230418 8 1 -0.000239070 -0.000211012 -0.000319490 9 6 -0.002841482 0.002169933 -0.000739823 10 6 0.000115157 -0.000513489 0.000261308 11 1 -0.000121768 -0.000075749 -0.000016613 12 1 -0.000136250 -0.000052398 -0.000053258 13 1 -0.000167162 -0.000097815 -0.000046282 14 6 0.000588370 -0.000310869 0.001130844 15 1 -0.000122402 0.000471527 0.000183929 16 1 -0.000198073 -0.000583617 0.000718756 17 1 0.000096618 -0.000108372 0.000253343 18 8 -0.004907859 0.002577812 0.001036768 19 8 0.008648678 -0.001986737 0.000068443 20 1 -0.000640557 0.002177142 -0.000121698 21 8 -0.001939914 -0.003206455 0.001466452 22 1 -0.000763697 0.000982616 -0.001512523 ------------------------------------------------------------------- Cartesian Forces: Max 0.008648678 RMS 0.001599785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014616500 RMS 0.002586750 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= -1.26D-03 DEPred=-1.91D-03 R= 6.58D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 5.0454D-01 5.1022D-01 Trust test= 6.58D-01 RLast= 1.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00280 0.00377 0.00578 0.00735 Eigenvalues --- 0.00828 0.00921 0.01553 0.02018 0.03532 Eigenvalues --- 0.03987 0.05378 0.05525 0.05542 0.05684 Eigenvalues --- 0.05737 0.05843 0.07190 0.07298 0.07321 Eigenvalues --- 0.10178 0.13389 0.15055 0.15958 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16393 0.16701 Eigenvalues --- 0.20317 0.21878 0.23229 0.23746 0.27278 Eigenvalues --- 0.29082 0.30197 0.31865 0.32899 0.32938 Eigenvalues --- 0.33315 0.34045 0.34073 0.34122 0.34167 Eigenvalues --- 0.34200 0.34231 0.34251 0.34347 0.35266 Eigenvalues --- 0.36349 0.46416 0.50003 0.52056 0.56174 RFO step: Lambda=-3.81105856D-03 EMin= 2.20481837D-03 Quartic linear search produced a step of -0.24993. Iteration 1 RMS(Cart)= 0.13227454 RMS(Int)= 0.00487739 Iteration 2 RMS(Cart)= 0.00811227 RMS(Int)= 0.00010614 Iteration 3 RMS(Cart)= 0.00002396 RMS(Int)= 0.00010546 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05857 0.00001 0.00272 -0.01385 -0.01113 2.04744 R2 2.05843 -0.00010 0.00274 -0.01416 -0.01142 2.04701 R3 2.05794 0.00011 0.00275 -0.01379 -0.01104 2.04689 R4 2.88019 0.00071 0.00594 -0.02848 -0.02254 2.85765 R5 2.91560 0.00675 0.00775 -0.02121 -0.01346 2.90215 R6 2.86666 0.00225 0.00587 -0.02434 -0.01847 2.84819 R7 2.73381 0.00324 0.00657 -0.02709 -0.02052 2.71329 R8 2.06234 -0.00026 0.00256 -0.01358 -0.01102 2.05131 R9 2.07867 0.00023 0.00319 -0.01573 -0.01255 2.06613 R10 2.82246 0.00412 0.00547 -0.01843 -0.01296 2.80950 R11 2.80721 0.00064 0.00462 -0.02212 -0.01751 2.78971 R12 2.57745 -0.00187 0.00542 -0.03041 -0.02499 2.55247 R13 2.06003 0.00004 0.00290 -0.01472 -0.01182 2.04821 R14 2.05933 0.00002 0.00280 -0.01426 -0.01145 2.04788 R15 2.07818 0.00011 0.00342 -0.01719 -0.01377 2.06442 R16 2.05959 -0.00030 0.00270 -0.01441 -0.01171 2.04788 R17 2.05796 -0.00007 0.00232 -0.01197 -0.00965 2.04830 R18 2.06094 0.00017 0.00287 -0.01426 -0.01139 2.04955 R19 2.70369 -0.00422 0.01180 -0.06839 -0.05659 2.64710 R20 1.81890 0.00027 0.00568 -0.02859 -0.02291 1.79599 R21 1.82807 -0.00016 0.00484 -0.02494 -0.02010 1.80797 A1 1.89784 -0.00016 -0.00079 0.00313 0.00234 1.90018 A2 1.89921 -0.00016 -0.00115 0.00491 0.00375 1.90295 A3 1.93052 -0.00010 0.00106 -0.00604 -0.00498 1.92554 A4 1.89636 -0.00029 -0.00091 0.00368 0.00277 1.89913 A5 1.90926 0.00036 0.00071 -0.00186 -0.00115 1.90810 A6 1.93003 0.00033 0.00099 -0.00351 -0.00251 1.92752 A7 1.91016 -0.00234 -0.00049 -0.01796 -0.01851 1.89165 A8 1.94463 0.00073 -0.00097 -0.00754 -0.00872 1.93591 A9 1.75082 -0.00174 -0.00262 -0.00377 -0.00616 1.74466 A10 1.96827 0.00009 0.00254 -0.00787 -0.00575 1.96253 A11 1.95060 0.00390 0.00039 0.03446 0.03486 1.98546 A12 1.92808 -0.00081 0.00049 0.00317 0.00350 1.93157 A13 1.86074 -0.00414 -0.00135 -0.02050 -0.02172 1.83902 A14 1.86017 -0.00194 -0.00082 0.01506 0.01385 1.87402 A15 2.06680 0.01081 0.00497 0.01370 0.01838 2.08518 A16 1.85849 0.00109 -0.00178 0.00021 -0.00142 1.85708 A17 1.86863 -0.00386 -0.00141 -0.02044 -0.02174 1.84689 A18 1.93768 -0.00275 -0.00035 0.00938 0.00854 1.94622 A19 2.10214 -0.00253 -0.00017 -0.00786 -0.00805 2.09409 A20 2.06748 0.00499 0.00077 0.01174 0.01254 2.08002 A21 1.96701 -0.00264 -0.00277 0.00425 0.00147 1.96848 A22 1.92579 0.00014 0.00071 -0.00299 -0.00228 1.92352 A23 1.93991 0.00014 0.00090 -0.00396 -0.00307 1.93685 A24 1.95059 0.00016 0.00126 -0.00575 -0.00449 1.94610 A25 1.89542 -0.00013 -0.00085 0.00382 0.00297 1.89838 A26 1.86992 -0.00015 -0.00134 0.00614 0.00479 1.87471 A27 1.87971 -0.00018 -0.00086 0.00348 0.00261 1.88233 A28 1.91487 0.00015 0.00122 -0.00643 -0.00521 1.90966 A29 1.94221 0.00103 0.00181 -0.00430 -0.00250 1.93971 A30 1.92484 0.00012 0.00050 -0.00138 -0.00088 1.92396 A31 1.87070 -0.00079 -0.00118 0.00121 0.00002 1.87072 A32 1.89553 -0.00021 -0.00136 0.00541 0.00405 1.89959 A33 1.91438 -0.00035 -0.00113 0.00579 0.00466 1.91904 A34 1.93103 0.01462 0.00363 0.02403 0.02766 1.95869 A35 1.76957 0.00375 0.00220 0.00567 0.00787 1.77745 A36 1.88180 0.00225 0.00477 -0.01410 -0.00933 1.87247 D1 0.92479 0.00123 -0.00092 0.01754 0.01661 0.94139 D2 3.11363 0.00016 0.00130 -0.01112 -0.00977 3.10386 D3 -1.12837 -0.00141 0.00011 -0.01253 -0.01246 -1.14083 D4 -1.16527 0.00126 -0.00106 0.01860 0.01753 -1.14774 D5 1.02357 0.00019 0.00116 -0.01006 -0.00885 1.01472 D6 3.06476 -0.00138 -0.00003 -0.01147 -0.01154 3.05322 D7 3.02998 0.00118 -0.00101 0.01741 0.01639 3.04637 D8 -1.06436 0.00011 0.00122 -0.01125 -0.00999 -1.07435 D9 0.97683 -0.00145 0.00002 -0.01266 -0.01268 0.96415 D10 0.69093 -0.00055 0.00447 -0.09779 -0.09323 0.59771 D11 -1.28896 0.00098 0.00746 -0.09557 -0.08786 -1.37682 D12 2.79649 -0.00175 0.00484 -0.13212 -0.12727 2.66922 D13 -1.48421 0.00019 0.00427 -0.06879 -0.06453 -1.54873 D14 2.81909 0.00172 0.00726 -0.06656 -0.05916 2.75993 D15 0.62135 -0.00101 0.00464 -0.10311 -0.09857 0.52278 D16 2.61437 -0.00189 0.00127 -0.09425 -0.09313 2.52124 D17 0.63448 -0.00036 0.00426 -0.09203 -0.08776 0.54671 D18 -1.56326 -0.00310 0.00164 -0.12858 -0.12717 -1.69043 D19 -1.13182 0.00007 -0.00005 0.00531 0.00527 -1.12655 D20 3.08407 0.00032 -0.00050 0.01056 0.01007 3.09414 D21 0.95540 -0.00002 -0.00065 0.00709 0.00645 0.96186 D22 1.02434 -0.00238 0.00047 -0.03002 -0.02949 0.99485 D23 -1.04296 -0.00213 0.00002 -0.02476 -0.02469 -1.06765 D24 3.11156 -0.00247 -0.00013 -0.02823 -0.02830 3.08326 D25 -3.06205 0.00223 0.00335 0.01219 0.01548 -3.04657 D26 1.15384 0.00247 0.00290 0.01745 0.02028 1.17412 D27 -0.97482 0.00213 0.00276 0.01397 0.01666 -0.95816 D28 3.13385 0.00199 0.00172 0.14034 0.14209 -3.00724 D29 1.11084 0.00405 0.00351 0.14930 0.15295 1.26379 D30 -1.09587 0.00160 -0.00053 0.13107 0.13037 -0.96550 D31 -2.52853 0.00233 0.00255 0.09775 0.10039 -2.42813 D32 1.20882 0.00346 0.00739 0.08126 0.08872 1.29754 D33 -0.42701 0.00102 0.00298 0.06338 0.06637 -0.36065 D34 -2.97285 0.00216 0.00781 0.04689 0.05469 -2.91816 D35 1.59486 -0.00135 -0.00013 0.05681 0.05661 1.65147 D36 -0.95098 -0.00022 0.00471 0.04031 0.04494 -0.90604 D37 2.90836 -0.00068 0.00169 -0.00931 -0.00760 2.90076 D38 0.80455 -0.00070 0.00169 -0.00952 -0.00780 0.79675 D39 -1.29610 -0.00067 0.00130 -0.00730 -0.00598 -1.30208 D40 -0.79745 0.00068 -0.00180 0.00899 0.00717 -0.79028 D41 -2.90126 0.00065 -0.00180 0.00879 0.00697 -2.89429 D42 1.28127 0.00068 -0.00219 0.01100 0.00879 1.29006 D43 -0.47711 0.00069 -0.00159 0.04475 0.04320 -0.43391 D44 -3.06670 0.00195 0.00213 0.03371 0.03579 -3.03091 D45 1.63679 0.00164 0.02662 0.00351 0.03012 1.66691 Item Value Threshold Converged? Maximum Force 0.014616 0.000450 NO RMS Force 0.002587 0.000300 NO Maximum Displacement 0.730649 0.001800 NO RMS Displacement 0.132274 0.001200 NO Predicted change in Energy=-2.427403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.934684 -1.554739 -1.540505 2 6 0 1.922204 -1.491799 -0.458947 3 1 0 1.579536 -2.437477 -0.056873 4 1 0 2.928609 -1.305612 -0.104345 5 6 0 0.990867 -0.389205 -0.007670 6 6 0 -0.385251 -0.625582 -0.647161 7 1 0 -0.499100 -1.704069 -0.694409 8 1 0 -0.329120 -0.275443 -1.681406 9 6 0 -1.605406 -0.118723 0.034502 10 6 0 -2.826175 -0.947821 0.074875 11 1 0 -3.525720 -0.549155 0.800458 12 1 0 -2.591293 -1.971266 0.342787 13 1 0 -3.332253 -0.962813 -0.893161 14 6 0 0.922850 -0.324256 1.496590 15 1 0 0.482378 -1.238368 1.877079 16 1 0 0.293495 0.495096 1.824378 17 1 0 1.918489 -0.215607 1.912767 18 8 0 1.684626 0.752645 -0.533435 19 8 0 1.116972 1.960153 -0.106948 20 1 0 1.657210 2.174778 0.644936 21 8 0 -1.872730 1.204998 0.007871 22 1 0 -1.040863 1.660517 -0.118009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083460 0.000000 3 H 1.762533 1.083232 0.000000 4 H 1.764230 1.083170 1.761638 0.000000 5 C 2.144492 1.512201 2.131752 2.145691 0.000000 6 C 2.653959 2.471864 2.737114 3.426187 1.535749 7 H 2.580984 2.441969 2.294573 3.500875 2.102494 8 H 2.604085 2.835911 3.310055 3.763132 2.134643 9 C 4.132194 3.817442 3.940663 4.688845 2.610665 10 C 5.063949 4.809157 4.652604 5.768680 3.858585 11 H 6.025556 5.670499 5.510391 6.561193 4.591101 12 H 4.919833 4.609157 4.215791 5.577844 3.931617 13 H 5.339481 5.298839 5.196122 6.319662 4.449999 14 C 3.429554 2.487164 2.703735 2.747566 1.507196 15 H 3.726817 2.755783 2.526220 3.148747 2.128829 16 H 4.268227 3.437153 3.713892 3.729121 2.150515 17 H 3.703866 2.693270 2.988490 2.505433 2.139789 18 O 2.529969 2.258212 3.227233 2.442956 1.435811 19 O 3.883067 3.562060 4.422173 3.734602 2.354834 20 H 4.331564 3.838303 4.665990 3.780343 2.728355 21 O 4.950759 4.678906 5.018959 5.419281 3.277486 22 H 4.606001 4.339712 4.864543 4.955281 2.888159 6 7 8 9 10 6 C 0.000000 7 H 1.085509 0.000000 8 H 1.093348 1.744714 0.000000 9 C 1.486724 2.066047 2.144250 0.000000 10 C 2.565791 2.564954 3.126004 1.476249 0.000000 11 H 3.458900 3.567757 4.056208 2.111769 1.083868 12 H 2.767216 2.350414 3.477154 2.121068 1.083691 13 H 2.976417 2.935255 3.180034 2.134256 1.092444 14 C 2.529347 2.954031 3.416060 2.927802 4.057745 15 H 2.738626 2.791545 3.774727 3.001256 3.778741 16 H 2.797342 3.436397 3.643062 2.680719 3.856827 17 H 3.468218 3.854559 4.239506 3.994384 5.140606 18 O 2.489345 3.290899 2.535739 3.450528 4.858904 19 O 3.038837 4.047632 3.093217 3.428276 4.902834 20 H 3.699078 4.635620 3.919306 4.034531 5.493299 21 O 2.447996 3.292830 2.725453 1.350706 2.355457 22 H 2.436407 3.456326 2.588190 1.872875 3.166697 11 12 13 14 15 11 H 0.000000 12 H 1.762106 0.000000 13 H 1.754107 1.758854 0.000000 14 C 4.508321 4.048840 4.921846 0.000000 15 H 4.207015 3.512641 4.722454 1.083692 0.000000 16 H 4.089655 4.074317 4.759891 1.083915 1.744521 17 H 5.566678 5.087761 6.000154 1.084576 1.763442 18 O 5.533684 5.144992 5.314252 2.420954 3.349643 19 O 5.354867 5.423057 5.381214 2.797774 3.817015 20 H 5.857197 5.943968 6.091384 2.740396 3.814180 21 O 2.537247 3.273707 2.764321 3.517125 3.874339 22 H 3.449746 3.975678 3.568360 3.225278 3.834602 16 17 18 19 20 16 H 0.000000 17 H 1.775815 0.000000 18 O 2.749701 2.641233 0.000000 19 O 2.560180 3.074998 1.400784 0.000000 20 H 2.464169 2.718383 1.847098 0.950395 0.000000 21 O 2.914822 4.474382 3.626626 3.085735 3.715750 22 H 2.628989 4.049896 2.902602 2.178567 2.850639 21 22 21 O 0.000000 22 H 0.956737 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 1.820781 -1.742603 -1.462667 2 6 0 1.799343 -1.642517 -0.384052 3 1 0 1.383264 -2.546645 0.043526 4 1 0 2.812145 -1.518272 -0.020661 5 6 0 0.945706 -0.460452 0.016919 6 6 0 -0.435881 -0.617399 -0.635086 7 1 0 -0.627852 -1.685710 -0.648765 8 1 0 -0.341235 -0.307322 -1.679263 9 6 0 -1.624090 -0.000353 0.011258 10 6 0 -2.902745 -0.736518 0.060380 11 1 0 -3.580266 -0.263748 0.761967 12 1 0 -2.746883 -1.764741 0.365093 13 1 0 -3.396343 -0.747222 -0.914135 14 6 0 0.863714 -0.340078 1.517062 15 1 0 0.352687 -1.206346 1.920570 16 1 0 0.292020 0.533508 1.808414 17 1 0 1.859323 -0.290262 1.944362 18 8 0 1.727835 0.609482 -0.535412 19 8 0 1.244875 1.868803 -0.157184 20 1 0 1.789887 2.068727 0.595307 21 8 0 -1.793335 1.337670 -0.062630 22 1 0 -0.928806 1.726900 -0.190831 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2702229 1.1790034 0.9419324 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 511.4656157322 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 = 511.4510212631 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.69D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p010.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999097 0.010048 0.003271 0.041160 Ang= 4.87 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.030678172 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0052 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 = 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 0.000820994 -0.000879360 -0.004206786 2 6 0.002053388 -0.003054409 0.000226510 3 1 -0.000491760 -0.004044889 0.000767941 4 1 0.003904658 0.000061774 0.000706342 5 6 0.004120797 -0.000474944 0.001321803 6 6 -0.002591484 -0.000255725 0.000257112 7 1 -0.000899185 -0.003200371 -0.001982932 8 1 0.000208984 0.001668178 -0.004000175 9 6 0.000957509 -0.009090987 0.000692211 10 6 -0.000470360 -0.000337104 0.001397230 11 1 -0.003534802 0.000917749 0.002653146 12 1 0.000134221 -0.003732453 0.001012867 13 1 -0.002961247 -0.000529348 -0.004007158 14 6 -0.001352237 0.000576923 0.002433082 15 1 -0.001253928 -0.003027677 0.002202780 16 1 -0.001357294 0.002064812 0.002244932 17 1 0.003684899 0.000395823 0.002424165 18 8 0.005194887 -0.006034714 -0.007665242 19 8 -0.017007206 0.006337735 -0.006142378 20 1 0.005390865 0.004952935 0.010027008 21 8 0.000195696 0.009477188 -0.000059249 22 1 0.005252605 0.008208863 -0.000303211 ------------------------------------------------------------------- Cartesian Forces: Max 0.017007206 RMS 0.004183071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016261834 RMS 0.004687223 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= 4.18D-03 DEPred=-2.43D-03 R=-1.72D+00 Trust test=-1.72D+00 RLast= 4.42D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.80927. Iteration 1 RMS(Cart)= 0.10571528 RMS(Int)= 0.00310801 Iteration 2 RMS(Cart)= 0.00544482 RMS(Int)= 0.00001795 Iteration 3 RMS(Cart)= 0.00001821 RMS(Int)= 0.00001656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04744 0.00426 0.00901 0.00000 0.00901 2.05645 R2 2.04701 0.00397 0.00924 0.00000 0.00924 2.05625 R3 2.04689 0.00387 0.00894 0.00000 0.00894 2.05583 R4 2.85765 0.01039 0.01824 0.00000 0.01824 2.87589 R5 2.90215 0.00465 0.01089 0.00000 0.01089 2.91304 R6 2.84819 0.00930 0.01495 0.00000 0.01495 2.86313 R7 2.71329 0.00246 0.01661 0.00000 0.01661 2.72990 R8 2.05131 0.00336 0.00892 0.00000 0.00892 2.06023 R9 2.06613 0.00433 0.01015 0.00000 0.01015 2.07628 R10 2.80950 0.00266 0.01049 0.00000 0.01049 2.81999 R11 2.78971 0.00775 0.01417 0.00000 0.01417 2.80387 R12 2.55247 0.01626 0.02022 0.00000 0.02022 2.57269 R13 2.04821 0.00440 0.00956 0.00000 0.00956 2.05778 R14 2.04788 0.00380 0.00927 0.00000 0.00927 2.05715 R15 2.06442 0.00493 0.01114 0.00000 0.01114 2.07556 R16 2.04788 0.00384 0.00947 0.00000 0.00947 2.05735 R17 2.04830 0.00303 0.00781 0.00000 0.00781 2.05612 R18 2.04955 0.00435 0.00922 0.00000 0.00922 2.05877 R19 2.64710 0.01562 0.04580 0.00000 0.04580 2.69290 R20 1.79599 0.01212 0.01854 0.00000 0.01854 1.81453 R21 1.80797 0.00852 0.01627 0.00000 0.01627 1.82424 A1 1.90018 -0.00111 -0.00189 0.00000 -0.00189 1.89828 A2 1.90295 -0.00105 -0.00303 0.00000 -0.00303 1.89992 A3 1.92554 0.00091 0.00403 0.00000 0.00403 1.92957 A4 1.89913 -0.00091 -0.00224 0.00000 -0.00224 1.89689 A5 1.90810 0.00136 0.00093 0.00000 0.00093 1.90904 A6 1.92752 0.00074 0.00204 0.00000 0.00204 1.92956 A7 1.89165 0.00463 0.01498 0.00000 0.01499 1.90664 A8 1.93591 -0.00385 0.00706 0.00000 0.00709 1.94300 A9 1.74466 0.00407 0.00498 0.00000 0.00495 1.74961 A10 1.96253 0.00164 0.00465 0.00000 0.00471 1.96724 A11 1.98546 -0.00887 -0.02821 0.00000 -0.02821 1.95725 A12 1.93157 0.00255 -0.00283 0.00000 -0.00280 1.92877 A13 1.83902 0.00547 0.01757 0.00000 0.01755 1.85658 A14 1.87402 0.00212 -0.01121 0.00000 -0.01115 1.86288 A15 2.08518 -0.01139 -0.01487 0.00000 -0.01483 2.07035 A16 1.85708 -0.00184 0.00115 0.00000 0.00112 1.85820 A17 1.84689 0.00469 0.01759 0.00000 0.01758 1.86447 A18 1.94622 0.00199 -0.00691 0.00000 -0.00683 1.93939 A19 2.09409 0.00487 0.00652 0.00000 0.00652 2.10061 A20 2.08002 -0.00764 -0.01015 0.00000 -0.01015 2.06988 A21 1.96848 0.00336 -0.00119 0.00000 -0.00119 1.96729 A22 1.92352 0.00109 0.00184 0.00000 0.00184 1.92536 A23 1.93685 0.00056 0.00248 0.00000 0.00248 1.93933 A24 1.94610 0.00091 0.00363 0.00000 0.00363 1.94973 A25 1.89838 -0.00089 -0.00240 0.00000 -0.00240 1.89598 A26 1.87471 -0.00104 -0.00388 0.00000 -0.00388 1.87083 A27 1.88233 -0.00076 -0.00212 0.00000 -0.00211 1.88021 A28 1.90966 0.00084 0.00422 0.00000 0.00422 1.91388 A29 1.93971 0.00170 0.00202 0.00000 0.00202 1.94173 A30 1.92396 0.00055 0.00071 0.00000 0.00071 1.92467 A31 1.87072 -0.00104 -0.00002 0.00000 -0.00001 1.87071 A32 1.89959 -0.00093 -0.00328 0.00000 -0.00328 1.89631 A33 1.91904 -0.00120 -0.00377 0.00000 -0.00377 1.91527 A34 1.95869 -0.01183 -0.02239 0.00000 -0.02239 1.93631 A35 1.77745 0.00487 -0.00637 0.00000 -0.00637 1.77108 A36 1.87247 0.00849 0.00755 0.00000 0.00755 1.88002 D1 0.94139 -0.00284 -0.01344 0.00000 -0.01344 0.92796 D2 3.10386 -0.00014 0.00790 0.00000 0.00790 3.11176 D3 -1.14083 0.00337 0.01008 0.00000 0.01009 -1.13074 D4 -1.14774 -0.00288 -0.01418 0.00000 -0.01418 -1.16193 D5 1.01472 -0.00018 0.00716 0.00000 0.00715 1.02187 D6 3.05322 0.00333 0.00934 0.00000 0.00934 3.06256 D7 3.04637 -0.00308 -0.01326 0.00000 -0.01326 3.03311 D8 -1.07435 -0.00038 0.00808 0.00000 0.00807 -1.06627 D9 0.96415 0.00313 0.01026 0.00000 0.01026 0.97441 D10 0.59771 -0.00059 0.07544 0.00000 0.07543 0.67314 D11 -1.37682 -0.00192 0.07110 0.00000 0.07106 -1.30575 D12 2.66922 0.00280 0.10300 0.00000 0.10300 2.77222 D13 -1.54873 -0.00007 0.05222 0.00000 0.05222 -1.49652 D14 2.75993 -0.00140 0.04788 0.00000 0.04786 2.80778 D15 0.52278 0.00331 0.07977 0.00000 0.07979 0.60257 D16 2.52124 0.00249 0.07536 0.00000 0.07539 2.59663 D17 0.54671 0.00116 0.07102 0.00000 0.07102 0.61774 D18 -1.69043 0.00588 0.10292 0.00000 0.10296 -1.58747 D19 -1.12655 0.00013 -0.00426 0.00000 -0.00427 -1.13082 D20 3.09414 -0.00014 -0.00815 0.00000 -0.00815 3.08599 D21 0.96186 -0.00015 -0.00522 0.00000 -0.00522 0.95663 D22 0.99485 0.00449 0.02386 0.00000 0.02386 1.01871 D23 -1.06765 0.00421 0.01998 0.00000 0.01997 -1.04767 D24 3.08326 0.00421 0.02291 0.00000 0.02290 3.10616 D25 -3.04657 -0.00406 -0.01253 0.00000 -0.01252 -3.05908 D26 1.17412 -0.00434 -0.01641 0.00000 -0.01640 1.15772 D27 -0.95816 -0.00434 -0.01349 0.00000 -0.01348 -0.97163 D28 -3.00724 -0.00287 -0.11499 0.00000 -0.11499 -3.12223 D29 1.26379 -0.00701 -0.12378 0.00000 -0.12380 1.13999 D30 -0.96550 -0.00417 -0.10550 0.00000 -0.10548 -1.07098 D31 -2.42813 -0.00311 -0.08124 0.00000 -0.08126 -2.50939 D32 1.29754 -0.00527 -0.07179 0.00000 -0.07181 1.22573 D33 -0.36065 0.00063 -0.05371 0.00000 -0.05371 -0.41436 D34 -2.91816 -0.00153 -0.04426 0.00000 -0.04426 -2.96242 D35 1.65147 0.00211 -0.04582 0.00000 -0.04580 1.60567 D36 -0.90604 -0.00005 -0.03637 0.00000 -0.03635 -0.94239 D37 2.90076 0.00077 0.00615 0.00000 0.00615 2.90691 D38 0.79675 0.00080 0.00631 0.00000 0.00631 0.80306 D39 -1.30208 0.00077 0.00484 0.00000 0.00484 -1.29724 D40 -0.79028 -0.00071 -0.00580 0.00000 -0.00580 -0.79608 D41 -2.89429 -0.00068 -0.00564 0.00000 -0.00564 -2.89993 D42 1.29006 -0.00071 -0.00711 0.00000 -0.00711 1.28295 D43 -0.43391 0.00078 -0.03496 0.00000 -0.03497 -0.46888 D44 -3.03091 -0.00204 -0.02896 0.00000 -0.02896 -3.05987 D45 1.66691 -0.00014 -0.02438 0.00000 -0.02438 1.64253 Item Value Threshold Converged? Maximum Force 0.016262 0.000450 NO RMS Force 0.004687 0.000300 NO Maximum Displacement 0.589223 0.001800 NO RMS Displacement 0.106947 0.001200 NO Predicted change in Energy=-1.013378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.987202 -1.538797 -1.564606 2 6 0 1.986239 -1.488151 -0.477558 3 1 0 1.692752 -2.458503 -0.082218 4 1 0 2.993925 -1.262632 -0.135165 5 6 0 1.007490 -0.428361 0.007146 6 6 0 -0.375822 -0.689010 -0.621161 7 1 0 -0.509556 -1.770951 -0.631937 8 1 0 -0.310955 -0.372735 -1.671375 9 6 0 -1.581976 -0.111240 0.040845 10 6 0 -2.859737 -0.865177 0.061092 11 1 0 -3.551204 -0.418163 0.773704 12 1 0 -2.697209 -1.904925 0.339569 13 1 0 -3.353135 -0.854947 -0.920132 14 6 0 0.961418 -0.371823 1.520495 15 1 0 0.565768 -1.308282 1.910088 16 1 0 0.303786 0.423321 1.865629 17 1 0 1.962524 -0.222147 1.923353 18 8 0 1.631910 0.760664 -0.525010 19 8 0 0.892054 1.926178 -0.171635 20 1 0 1.345407 2.205234 0.627486 21 8 0 -1.767527 1.236690 -0.004835 22 1 0 -0.899346 1.650008 -0.090401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088227 0.000000 3 H 1.769190 1.088123 0.000000 4 H 1.770044 1.087898 1.768039 0.000000 5 C 2.159469 1.521855 2.144538 2.159209 0.000000 6 C 2.682556 2.497715 2.774989 3.452597 1.541512 7 H 2.675363 2.516506 2.371725 3.574850 2.124242 8 H 2.579268 2.818945 3.300104 3.751545 2.135141 9 C 4.165864 3.859635 4.030959 4.721817 2.609030 10 C 5.156498 4.915457 4.825389 5.870421 3.892192 11 H 6.115346 5.777007 5.691631 6.661673 4.622706 12 H 5.069875 4.772429 4.444784 5.746905 4.001942 13 H 5.422380 5.394973 5.360455 6.408397 4.478490 14 C 3.454259 2.507720 2.730891 2.768724 1.515105 15 H 3.761264 2.784052 2.561715 3.175074 2.142561 16 H 4.295382 3.460476 3.745429 3.752661 2.162063 17 H 3.728274 2.714351 3.016020 2.526637 2.150921 18 O 2.548433 2.277052 3.250046 2.469978 1.444600 19 O 3.891756 3.598398 4.458086 3.819385 2.364136 20 H 4.385765 3.908053 4.730197 3.914760 2.726689 21 O 4.922825 4.662508 5.063000 5.379128 3.236241 22 H 4.546857 4.280716 4.857869 4.862410 2.822260 6 7 8 9 10 6 C 0.000000 7 H 1.090228 0.000000 8 H 1.098721 1.753534 0.000000 9 C 1.492273 2.087430 2.148389 0.000000 10 C 2.581925 2.612291 3.120935 1.483746 0.000000 11 H 3.478802 3.613514 4.059519 2.123474 1.088928 12 H 2.791109 2.397415 3.476451 2.133140 1.088595 13 H 2.996884 3.001344 3.170451 2.147925 1.098339 14 C 2.544702 2.958765 3.436127 2.954001 4.120010 15 H 2.770796 2.798620 3.804046 3.088654 3.917806 16 H 2.807716 3.422600 3.677228 2.678001 3.863219 17 H 3.487173 3.878077 4.255990 4.014924 5.209194 18 O 2.478262 3.317587 2.524573 3.377791 4.812667 19 O 2.940882 3.980597 2.996907 3.212016 4.682068 20 H 3.591433 4.564765 3.830695 3.778858 5.237505 21 O 2.454592 3.319888 2.736642 1.361408 2.369624 22 H 2.454951 3.485420 2.633851 1.893463 3.192529 11 12 13 14 15 11 H 0.000000 12 H 1.768684 0.000000 13 H 1.760424 1.766222 0.000000 14 C 4.574233 4.138906 4.980506 0.000000 15 H 4.362698 3.670086 4.855251 1.088705 0.000000 16 H 4.094063 4.093356 4.771531 1.088050 1.751874 17 H 5.635718 5.201271 6.061525 1.089454 1.769405 18 O 5.471833 5.156949 5.255187 2.432319 3.368515 19 O 5.111961 5.274608 5.129964 2.854632 3.860281 20 H 5.557013 5.772265 5.816883 2.754294 3.820694 21 O 2.554637 3.294339 2.779725 3.515834 3.948174 22 H 3.472227 4.006836 3.603378 3.185157 3.860051 16 17 18 19 20 16 H 0.000000 17 H 1.780835 0.000000 18 O 2.755515 2.658891 0.000000 19 O 2.599054 3.185935 1.425020 0.000000 20 H 2.406903 2.819980 1.870057 0.960206 0.000000 21 O 2.906981 4.445154 3.471793 2.752560 3.320882 22 H 2.603524 3.968686 2.717917 1.814382 2.421270 21 22 21 O 0.000000 22 H 0.965345 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 1.984090 -1.573406 -1.523119 2 6 0 1.971012 -1.510658 -0.436781 3 1 0 1.663207 -2.473588 -0.034247 4 1 0 2.976872 -1.291362 -0.085103 5 6 0 0.997412 -0.435873 0.024716 6 6 0 -0.381062 -0.689747 -0.616857 7 1 0 -0.525540 -1.770359 -0.617286 8 1 0 -0.300825 -0.385839 -1.669658 9 6 0 -1.588950 -0.092695 0.024561 10 6 0 -2.874379 -0.833634 0.038128 11 1 0 -3.569543 -0.371872 0.737618 12 1 0 -2.725564 -1.871781 0.329924 13 1 0 -3.356222 -0.829424 -0.948867 14 6 0 0.934341 -0.362042 1.536706 15 1 0 0.524791 -1.290132 1.931922 16 1 0 0.280778 0.443386 1.865329 17 1 0 1.932156 -0.217841 1.949600 18 8 0 1.639900 0.740897 -0.513145 19 8 0 0.907753 1.917561 -0.181325 20 1 0 1.354580 2.200977 0.619935 21 8 0 -1.760387 1.256419 -0.038133 22 1 0 -0.887157 1.660116 -0.118061 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2572009 1.2063527 0.9608160 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 512.3529627226 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 = 512.3383408216 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-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-p010.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.001938 0.000730 0.008194 Ang= 0.97 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999420 -0.008101 -0.002536 -0.032984 Ang= -3.90 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 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) = -462.035215760 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0057 = 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 0.000163967 -0.000177535 -0.000806398 2 6 0.000313415 -0.001046700 0.000699329 3 1 0.000154900 -0.000790992 0.000005405 4 1 0.000891869 -0.000101221 0.000029649 5 6 0.003089558 0.000147978 -0.001888554 6 6 -0.000884536 -0.000663228 0.000066372 7 1 -0.000244274 -0.000408480 -0.000514422 8 1 -0.000148613 0.000130691 -0.000997988 9 6 -0.002136936 -0.000290948 -0.000494857 10 6 -0.000005541 -0.000392737 0.000463835 11 1 -0.000774199 0.000148044 0.000475279 12 1 -0.000119939 -0.000723140 0.000152247 13 1 -0.000684015 -0.000153281 -0.000793541 14 6 0.000205731 -0.000184857 0.001373900 15 1 -0.000301460 -0.000200610 0.000578099 16 1 -0.000443950 -0.000092869 0.000986195 17 1 0.000783239 0.000007644 0.000642171 18 8 -0.002789653 0.001295324 -0.000231864 19 8 0.002046866 -0.001554771 -0.001481101 20 1 0.000059507 0.002742299 0.001829414 21 8 0.000054348 -0.000203906 0.000849138 22 1 0.000769717 0.002513296 -0.000942307 ------------------------------------------------------------------- Cartesian Forces: Max 0.003089558 RMS 0.001029196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005029256 RMS 0.001185039 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 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.00280 0.00377 0.00588 0.00740 Eigenvalues --- 0.00828 0.01348 0.01550 0.02028 0.03718 Eigenvalues --- 0.04593 0.05378 0.05524 0.05549 0.05689 Eigenvalues --- 0.05748 0.06525 0.07199 0.07325 0.08237 Eigenvalues --- 0.10209 0.13418 0.15555 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16224 0.16606 0.16970 Eigenvalues --- 0.21834 0.23012 0.23606 0.27043 0.28920 Eigenvalues --- 0.29957 0.31756 0.32162 0.32937 0.32989 Eigenvalues --- 0.33294 0.34069 0.34073 0.34129 0.34172 Eigenvalues --- 0.34209 0.34234 0.34256 0.34349 0.35127 Eigenvalues --- 0.36412 0.49348 0.51739 0.52240 0.72850 RFO step: Lambda=-6.15207628D-04 EMin= 2.74653785D-03 Quartic linear search produced a step of -0.03228. Iteration 1 RMS(Cart)= 0.04111526 RMS(Int)= 0.00088940 Iteration 2 RMS(Cart)= 0.00106952 RMS(Int)= 0.00000600 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000596 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05645 0.00081 0.00007 0.00076 0.00083 2.05728 R2 2.05625 0.00067 0.00007 0.00037 0.00044 2.05669 R3 2.05583 0.00081 0.00007 0.00070 0.00077 2.05660 R4 2.87589 0.00248 0.00014 0.00477 0.00491 2.88080 R5 2.91304 0.00446 0.00008 0.01017 0.01025 2.92329 R6 2.86313 0.00355 0.00011 0.00753 0.00764 2.87077 R7 2.72990 0.00171 0.00013 0.00041 0.00053 2.73043 R8 2.06023 0.00044 0.00007 -0.00013 -0.00006 2.06017 R9 2.07628 0.00098 0.00008 0.00101 0.00109 2.07737 R10 2.81999 0.00256 0.00008 0.00398 0.00406 2.82404 R11 2.80387 0.00194 0.00011 0.00291 0.00302 2.80689 R12 2.57269 0.00218 0.00015 0.00137 0.00153 2.57421 R13 2.05778 0.00086 0.00007 0.00079 0.00087 2.05864 R14 2.05715 0.00071 0.00007 0.00042 0.00049 2.05764 R15 2.07556 0.00101 0.00008 0.00101 0.00109 2.07665 R16 2.05735 0.00049 0.00007 -0.00006 0.00002 2.05737 R17 2.05612 0.00051 0.00006 0.00015 0.00020 2.05632 R18 2.05877 0.00096 0.00007 0.00105 0.00112 2.05989 R19 2.69290 -0.00004 0.00035 -0.00583 -0.00548 2.68742 R20 1.81453 0.00235 0.00014 0.00112 0.00126 1.81579 R21 1.82424 0.00185 0.00012 0.00059 0.00071 1.82495 A1 1.89828 -0.00034 -0.00001 -0.00161 -0.00162 1.89666 A2 1.89992 -0.00033 -0.00002 -0.00176 -0.00179 1.89814 A3 1.92957 0.00010 0.00003 -0.00029 -0.00026 1.92931 A4 1.89689 -0.00040 -0.00002 -0.00106 -0.00108 1.89581 A5 1.90904 0.00055 0.00001 0.00299 0.00299 1.91203 A6 1.92956 0.00040 0.00002 0.00164 0.00166 1.93121 A7 1.90664 0.00003 0.00011 -0.00044 -0.00032 1.90631 A8 1.94300 -0.00086 0.00005 -0.00521 -0.00516 1.93784 A9 1.74961 0.00036 0.00004 0.00428 0.00432 1.75394 A10 1.96724 0.00060 0.00003 0.00118 0.00121 1.96845 A11 1.95725 -0.00047 -0.00021 -0.00301 -0.00323 1.95403 A12 1.92877 0.00027 -0.00002 0.00327 0.00325 1.93203 A13 1.85658 -0.00059 0.00013 0.00063 0.00076 1.85733 A14 1.86288 -0.00029 -0.00009 0.00020 0.00012 1.86299 A15 2.07035 0.00216 -0.00011 0.00591 0.00579 2.07614 A16 1.85820 0.00002 0.00001 -0.00344 -0.00343 1.85477 A17 1.86447 -0.00051 0.00013 0.00074 0.00086 1.86533 A18 1.93939 -0.00096 -0.00006 -0.00480 -0.00485 1.93454 A19 2.10061 0.00001 0.00005 0.00198 0.00200 2.10262 A20 2.06988 0.00025 -0.00008 0.00177 0.00166 2.07154 A21 1.96729 -0.00017 -0.00001 0.00282 0.00278 1.97007 A22 1.92536 0.00034 0.00001 0.00155 0.00157 1.92693 A23 1.93933 0.00019 0.00002 0.00052 0.00053 1.93986 A24 1.94973 0.00031 0.00003 0.00101 0.00103 1.95077 A25 1.89598 -0.00027 -0.00002 -0.00104 -0.00106 1.89492 A26 1.87083 -0.00033 -0.00003 -0.00104 -0.00107 1.86977 A27 1.88021 -0.00028 -0.00002 -0.00116 -0.00118 1.87903 A28 1.91388 0.00030 0.00003 0.00014 0.00017 1.91405 A29 1.94173 0.00111 0.00002 0.00546 0.00547 1.94720 A30 1.92467 0.00019 0.00001 0.00122 0.00122 1.92590 A31 1.87071 -0.00083 0.00000 -0.00463 -0.00463 1.86608 A32 1.89631 -0.00035 -0.00002 -0.00201 -0.00203 1.89427 A33 1.91527 -0.00048 -0.00003 -0.00050 -0.00054 1.91473 A34 1.93631 0.00503 -0.00017 0.01422 0.01405 1.95036 A35 1.77108 0.00407 -0.00005 0.02065 0.02060 1.79168 A36 1.88002 0.00355 0.00006 0.01713 0.01719 1.89720 D1 0.92796 -0.00015 -0.00010 0.00045 0.00035 0.92830 D2 3.11176 0.00003 0.00006 -0.00201 -0.00194 3.10981 D3 -1.13074 0.00018 0.00008 0.00191 0.00199 -1.12875 D4 -1.16193 -0.00014 -0.00011 0.00073 0.00062 -1.16131 D5 1.02187 0.00005 0.00005 -0.00173 -0.00167 1.02020 D6 3.06256 0.00020 0.00007 0.00219 0.00226 3.06483 D7 3.03311 -0.00024 -0.00010 -0.00087 -0.00098 3.03213 D8 -1.06627 -0.00005 0.00006 -0.00333 -0.00327 -1.06954 D9 0.97441 0.00010 0.00008 0.00059 0.00066 0.97508 D10 0.67314 -0.00041 0.00057 0.03669 0.03726 0.71039 D11 -1.30575 -0.00004 0.00054 0.04022 0.04076 -1.26500 D12 2.77222 -0.00014 0.00078 0.04207 0.04285 2.81507 D13 -1.49652 0.00026 0.00040 0.04293 0.04332 -1.45319 D14 2.80778 0.00063 0.00036 0.04645 0.04682 2.85460 D15 0.60257 0.00053 0.00061 0.04831 0.04891 0.65148 D16 2.59663 -0.00020 0.00057 0.04000 0.04057 2.63720 D17 0.61774 0.00017 0.00054 0.04353 0.04407 0.66181 D18 -1.58747 0.00007 0.00078 0.04538 0.04617 -1.54131 D19 -1.13082 0.00011 -0.00003 0.00485 0.00482 -1.12600 D20 3.08599 0.00025 -0.00006 0.00714 0.00708 3.09306 D21 0.95663 -0.00002 -0.00004 0.00322 0.00318 0.95981 D22 1.01871 -0.00006 0.00018 0.00122 0.00140 1.02011 D23 -1.04767 0.00009 0.00015 0.00350 0.00366 -1.04402 D24 3.10616 -0.00019 0.00017 -0.00041 -0.00024 3.10591 D25 -3.05908 -0.00001 -0.00010 0.00072 0.00063 -3.05845 D26 1.15772 0.00014 -0.00013 0.00301 0.00289 1.16061 D27 -0.97163 -0.00013 -0.00010 -0.00091 -0.00101 -0.97265 D28 -3.12223 0.00039 -0.00087 -0.00541 -0.00629 -3.12852 D29 1.13999 0.00034 -0.00094 -0.00602 -0.00696 1.13303 D30 -1.07098 -0.00030 -0.00080 -0.00783 -0.00863 -1.07960 D31 -2.50939 0.00046 -0.00062 0.02868 0.02806 -2.48133 D32 1.22573 0.00036 -0.00055 0.01562 0.01507 1.24080 D33 -0.41436 0.00071 -0.00041 0.03405 0.03364 -0.38072 D34 -2.96242 0.00061 -0.00034 0.02099 0.02065 -2.94177 D35 1.60567 -0.00006 -0.00035 0.02787 0.02753 1.63320 D36 -0.94239 -0.00016 -0.00028 0.01481 0.01454 -0.92785 D37 2.90691 -0.00011 0.00005 -0.00554 -0.00549 2.90142 D38 0.80306 -0.00012 0.00005 -0.00560 -0.00556 0.79751 D39 -1.29724 -0.00010 0.00004 -0.00516 -0.00512 -1.30237 D40 -0.79608 0.00011 -0.00004 0.00650 0.00646 -0.78962 D41 -2.89993 0.00011 -0.00004 0.00644 0.00640 -2.89353 D42 1.28295 0.00013 -0.00005 0.00688 0.00683 1.28978 D43 -0.46888 0.00074 -0.00027 0.03130 0.03103 -0.43785 D44 -3.05987 0.00060 -0.00022 0.01942 0.01920 -3.04067 D45 1.64253 0.00102 -0.00019 0.10059 0.10041 1.74294 Item Value Threshold Converged? Maximum Force 0.005029 0.000450 NO RMS Force 0.001185 0.000300 NO Maximum Displacement 0.197834 0.001800 NO RMS Displacement 0.041181 0.001200 NO Predicted change in Energy=-3.160940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.997492 -1.510137 -1.574538 2 6 0 1.996907 -1.478646 -0.486329 3 1 0 1.713460 -2.459564 -0.109538 4 1 0 3.004212 -1.251978 -0.142283 5 6 0 1.008564 -0.433289 0.018020 6 6 0 -0.377818 -0.695256 -0.616278 7 1 0 -0.519987 -1.776127 -0.610599 8 1 0 -0.303689 -0.399905 -1.672557 9 6 0 -1.589542 -0.094974 0.019862 10 6 0 -2.865428 -0.853489 0.074774 11 1 0 -3.558009 -0.381874 0.770961 12 1 0 -2.698194 -1.880838 0.394457 13 1 0 -3.362825 -0.885862 -0.904596 14 6 0 0.966086 -0.411013 1.536411 15 1 0 0.582757 -1.360543 1.906205 16 1 0 0.299476 0.365333 1.906552 17 1 0 1.966788 -0.260016 1.941370 18 8 0 1.617520 0.773008 -0.493554 19 8 0 0.874733 1.931363 -0.134522 20 1 0 1.367498 2.273097 0.616264 21 8 0 -1.777247 1.251143 -0.071618 22 1 0 -0.918748 1.675818 -0.195090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088665 0.000000 3 H 1.768703 1.088353 0.000000 4 H 1.769600 1.088306 1.767873 0.000000 5 C 2.161902 1.524454 2.149172 2.162998 0.000000 6 C 2.687822 2.503978 2.782627 3.460165 1.546937 7 H 2.708805 2.537458 2.388814 3.593610 2.129517 8 H 2.556884 2.804204 3.279346 3.742990 2.140368 9 C 4.172722 3.877292 4.064216 4.739992 2.620041 10 C 5.176814 4.934365 4.855889 5.887154 3.897127 11 H 6.134976 5.800067 5.734149 6.682353 4.628515 12 H 5.105274 4.793904 4.477904 5.762030 3.997144 13 H 5.437972 5.408611 5.373763 6.422953 4.490555 14 C 3.456859 2.508766 2.732083 2.771136 1.519148 15 H 3.760242 2.781723 2.559211 3.173568 2.146242 16 H 4.303328 3.465171 3.747535 3.758859 2.169598 17 H 3.731669 2.716558 3.018015 2.530187 2.155804 18 O 2.554536 2.283404 3.256715 2.479289 1.444883 19 O 3.895915 3.607105 4.470384 3.829936 2.373344 20 H 4.416940 3.960738 4.800475 3.959846 2.794862 21 O 4.912442 4.676321 5.094686 5.397496 3.256699 22 H 4.534053 4.305404 4.902777 4.895344 2.865009 6 7 8 9 10 6 C 0.000000 7 H 1.090196 0.000000 8 H 1.099296 1.751721 0.000000 9 C 1.494419 2.089906 2.147250 0.000000 10 C 2.586657 2.611913 3.133913 1.485344 0.000000 11 H 3.483713 3.616936 4.069607 2.126340 1.089388 12 H 2.794877 2.401185 3.492759 2.135121 1.088857 13 H 3.004950 2.993449 3.191274 2.150502 1.098917 14 C 2.553614 2.946456 3.451077 2.988484 4.124641 15 H 2.779970 2.779039 3.810006 3.143062 3.937159 16 H 2.819264 3.404911 3.709369 2.709219 3.854549 17 H 3.496881 3.872363 4.270258 4.045605 5.214087 18 O 2.480369 3.328772 2.541027 3.361880 4.802636 19 O 2.949593 3.989659 3.031344 3.194139 4.667763 20 H 3.657377 4.632926 3.895704 3.835041 5.290219 21 O 2.458358 3.321983 2.731362 1.362216 2.373825 22 H 2.468197 3.499654 2.621037 1.905747 3.203089 11 12 13 14 15 11 H 0.000000 12 H 1.768596 0.000000 13 H 1.760566 1.766139 0.000000 14 C 4.588485 4.109914 4.992341 0.000000 15 H 4.403693 3.649757 4.867601 1.088713 0.000000 16 H 4.089996 4.039522 4.783355 1.088158 1.748970 17 H 5.648725 5.175139 6.074206 1.090044 1.768598 18 O 5.451500 5.143622 5.265420 2.438653 3.373665 19 O 5.081354 5.251524 5.146520 2.878730 3.884129 20 H 5.597626 5.816719 5.887953 2.865702 3.934857 21 O 2.558866 3.297677 2.788315 3.588091 4.037611 22 H 3.483252 4.020422 3.610972 3.302357 3.986156 16 17 18 19 20 16 H 0.000000 17 H 1.781069 0.000000 18 O 2.768383 2.667954 0.000000 19 O 2.636162 3.209993 1.422120 0.000000 20 H 2.538715 2.920910 1.882677 0.960874 0.000000 21 O 3.001765 4.511488 3.454141 2.738550 3.377425 22 H 2.760133 4.078999 2.708653 1.812607 2.498392 21 22 21 O 0.000000 22 H 0.965720 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 1.999266 -1.505379 -1.574703 2 6 0 1.996250 -1.477153 -0.486409 3 1 0 1.711924 -2.459184 -0.113198 4 1 0 3.002792 -1.251564 -0.139434 5 6 0 1.006821 -0.433270 0.018864 6 6 0 -0.378149 -0.693270 -0.619315 7 1 0 -0.520371 -1.774147 -0.617197 8 1 0 -0.301648 -0.394755 -1.674535 9 6 0 -1.591269 -0.094845 0.015913 10 6 0 -2.867303 -0.853465 0.065697 11 1 0 -3.561421 -0.383909 0.761746 12 1 0 -2.700824 -1.881776 0.382669 13 1 0 -3.362511 -0.882877 -0.914875 14 6 0 0.960950 -0.415547 1.537216 15 1 0 0.576759 -1.366165 1.903302 16 1 0 0.293543 0.359715 1.908193 17 1 0 1.960751 -0.265811 1.944862 18 8 0 1.616966 0.774529 -0.487726 19 8 0 0.873422 1.931836 -0.126881 20 1 0 1.364520 2.271293 0.626026 21 8 0 -1.778718 1.251548 -0.071947 22 1 0 -0.919929 1.676553 -0.192225 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2388127 1.2026863 0.9563238 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 511.1568639925 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 = 511.1423801708 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.79D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p010.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.008424 -0.001991 -0.005071 Ang= -1.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 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) = -462.035318885 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -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 0.000175211 -0.000122128 -0.000597630 2 6 -0.000224440 0.000293268 -0.000144806 3 1 -0.000160861 -0.000362674 0.000163905 4 1 0.000501684 0.000091486 0.000133000 5 6 0.000120587 0.000665344 0.000349807 6 6 -0.000239216 0.000122114 0.000666979 7 1 0.000026087 -0.000553071 -0.000118824 8 1 0.000262631 0.000247307 -0.000646117 9 6 0.000140917 0.000270441 0.000071466 10 6 0.000296549 0.000263526 0.000215994 11 1 -0.000455588 0.000170418 0.000330846 12 1 0.000064935 -0.000487744 0.000176462 13 1 -0.000466908 -0.000091449 -0.000545649 14 6 -0.000409442 0.000168939 0.000101170 15 1 -0.000141626 -0.000667812 0.000244602 16 1 -0.000164416 0.000630617 -0.000102206 17 1 0.000388320 0.000066241 0.000190036 18 8 0.000804273 0.000159546 -0.000712241 19 8 0.000189885 -0.000750056 -0.001594787 20 1 0.000177201 -0.000069363 0.001243799 21 8 -0.001227035 -0.000384232 -0.000712358 22 1 0.000341253 0.000339284 0.001286550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001594787 RMS 0.000488405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001879319 RMS 0.000560211 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= -1.03D-04 DEPred=-3.16D-04 R= 3.26D-01 Trust test= 3.26D-01 RLast= 1.84D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00364 0.00379 0.00668 0.00828 Eigenvalues --- 0.00918 0.01347 0.01423 0.02806 0.03723 Eigenvalues --- 0.04622 0.05312 0.05518 0.05542 0.05667 Eigenvalues --- 0.05742 0.06448 0.07191 0.07309 0.07966 Eigenvalues --- 0.10266 0.12970 0.13796 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16054 0.16105 0.16468 0.17108 Eigenvalues --- 0.22077 0.23316 0.25303 0.26763 0.28733 Eigenvalues --- 0.29144 0.31681 0.32735 0.32935 0.33078 Eigenvalues --- 0.33996 0.34070 0.34105 0.34167 0.34195 Eigenvalues --- 0.34232 0.34252 0.34329 0.34813 0.36127 Eigenvalues --- 0.36515 0.48080 0.51902 0.53438 0.55462 RFO step: Lambda=-3.19701919D-04 EMin= 2.80338177D-03 Quartic linear search produced a step of -0.40284. Iteration 1 RMS(Cart)= 0.04992431 RMS(Int)= 0.00093696 Iteration 2 RMS(Cart)= 0.00132310 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05728 0.00060 -0.00033 0.00100 0.00067 2.05794 R2 2.05669 0.00043 -0.00018 0.00030 0.00012 2.05681 R3 2.05660 0.00053 -0.00031 0.00081 0.00050 2.05710 R4 2.88080 0.00041 -0.00198 0.00444 0.00247 2.88327 R5 2.92329 0.00085 -0.00413 0.00980 0.00567 2.92895 R6 2.87077 0.00045 -0.00308 0.00754 0.00446 2.87523 R7 2.73043 0.00032 -0.00022 -0.00146 -0.00167 2.72876 R8 2.06017 0.00054 0.00002 -0.00002 0.00000 2.06017 R9 2.07737 0.00071 -0.00044 0.00133 0.00089 2.07826 R10 2.82404 0.00144 -0.00163 0.00462 0.00299 2.82703 R11 2.80689 0.00056 -0.00122 0.00286 0.00164 2.80853 R12 2.57421 0.00004 -0.00061 0.00033 -0.00028 2.57393 R13 2.05864 0.00057 -0.00035 0.00096 0.00061 2.05925 R14 2.05764 0.00052 -0.00020 0.00048 0.00028 2.05792 R15 2.07665 0.00070 -0.00044 0.00127 0.00083 2.07748 R16 2.05737 0.00072 -0.00001 0.00027 0.00026 2.05763 R17 2.05632 0.00052 -0.00008 0.00029 0.00021 2.05653 R18 2.05989 0.00044 -0.00045 0.00104 0.00059 2.06047 R19 2.68742 -0.00095 0.00221 -0.01076 -0.00855 2.67887 R20 1.81579 0.00104 -0.00051 0.00068 0.00017 1.81596 R21 1.82495 0.00029 -0.00029 -0.00030 -0.00059 1.82436 A1 1.89666 -0.00006 0.00065 -0.00168 -0.00103 1.89563 A2 1.89814 -0.00015 0.00072 -0.00203 -0.00131 1.89682 A3 1.92931 0.00030 0.00011 0.00042 0.00053 1.92984 A4 1.89581 0.00002 0.00043 -0.00103 -0.00059 1.89522 A5 1.91203 -0.00013 -0.00121 0.00269 0.00148 1.91351 A6 1.93121 0.00001 -0.00067 0.00152 0.00085 1.93206 A7 1.90631 -0.00005 0.00013 0.00044 0.00057 1.90688 A8 1.93784 0.00060 0.00208 -0.00381 -0.00173 1.93611 A9 1.75394 -0.00074 -0.00174 0.00372 0.00197 1.75591 A10 1.96845 -0.00062 -0.00049 -0.00073 -0.00122 1.96723 A11 1.95403 0.00067 0.00130 -0.00376 -0.00246 1.95157 A12 1.93203 0.00016 -0.00131 0.00445 0.00314 1.93517 A13 1.85733 -0.00036 -0.00030 0.00115 0.00085 1.85819 A14 1.86299 -0.00097 -0.00005 -0.00137 -0.00142 1.86157 A15 2.07614 0.00188 -0.00233 0.00675 0.00442 2.08056 A16 1.85477 0.00022 0.00138 -0.00371 -0.00233 1.85245 A17 1.86533 -0.00100 -0.00035 -0.00097 -0.00131 1.86401 A18 1.93454 0.00009 0.00195 -0.00281 -0.00086 1.93368 A19 2.10262 -0.00095 -0.00081 0.00179 0.00094 2.10356 A20 2.07154 0.00178 -0.00067 0.00525 0.00455 2.07609 A21 1.97007 -0.00079 -0.00112 0.00392 0.00277 1.97284 A22 1.92693 0.00013 -0.00063 0.00193 0.00130 1.92822 A23 1.93986 -0.00006 -0.00022 0.00009 -0.00013 1.93973 A24 1.95077 0.00024 -0.00042 0.00160 0.00118 1.95195 A25 1.89492 -0.00007 0.00043 -0.00128 -0.00086 1.89407 A26 1.86977 -0.00017 0.00043 -0.00126 -0.00083 1.86894 A27 1.87903 -0.00008 0.00048 -0.00126 -0.00079 1.87824 A28 1.91405 0.00010 -0.00007 0.00049 0.00042 1.91446 A29 1.94720 -0.00045 -0.00220 0.00403 0.00183 1.94902 A30 1.92590 0.00007 -0.00049 0.00120 0.00071 1.92661 A31 1.86608 0.00026 0.00187 -0.00352 -0.00165 1.86443 A32 1.89427 -0.00005 0.00082 -0.00185 -0.00103 1.89324 A33 1.91473 0.00007 0.00022 -0.00065 -0.00043 1.91431 A34 1.95036 -0.00041 -0.00566 0.01129 0.00563 1.95598 A35 1.79168 -0.00012 -0.00830 0.02203 0.01373 1.80541 A36 1.89720 0.00021 -0.00692 0.01858 0.01165 1.90886 D1 0.92830 0.00028 -0.00014 0.00206 0.00192 0.93023 D2 3.10981 -0.00014 0.00078 -0.00121 -0.00043 3.10938 D3 -1.12875 -0.00010 -0.00080 0.00431 0.00351 -1.12524 D4 -1.16131 0.00025 -0.00025 0.00217 0.00192 -1.15938 D5 1.02020 -0.00016 0.00067 -0.00110 -0.00043 1.01978 D6 3.06483 -0.00013 -0.00091 0.00442 0.00351 3.06833 D7 3.03213 0.00030 0.00039 0.00079 0.00118 3.03332 D8 -1.06954 -0.00012 0.00132 -0.00248 -0.00117 -1.07071 D9 0.97508 -0.00008 -0.00027 0.00303 0.00276 0.97784 D10 0.71039 -0.00019 -0.01501 -0.05213 -0.06714 0.64325 D11 -1.26500 0.00015 -0.01642 -0.04783 -0.06424 -1.32924 D12 2.81507 -0.00055 -0.01726 -0.04795 -0.06521 2.74986 D13 -1.45319 -0.00049 -0.01745 -0.04702 -0.06447 -1.51766 D14 2.85460 -0.00015 -0.01886 -0.04271 -0.06157 2.79303 D15 0.65148 -0.00085 -0.01970 -0.04284 -0.06254 0.58894 D16 2.63720 -0.00075 -0.01634 -0.04940 -0.06575 2.57145 D17 0.66181 -0.00041 -0.01776 -0.04509 -0.06285 0.59896 D18 -1.54131 -0.00111 -0.01860 -0.04522 -0.06382 -1.60512 D19 -1.12600 -0.00014 -0.00194 0.00053 -0.00142 -1.12741 D20 3.09306 -0.00026 -0.00285 0.00209 -0.00076 3.09230 D21 0.95981 -0.00010 -0.00128 -0.00070 -0.00198 0.95783 D22 1.02011 -0.00021 -0.00056 -0.00229 -0.00286 1.01725 D23 -1.04402 -0.00033 -0.00147 -0.00073 -0.00221 -1.04622 D24 3.10591 -0.00017 0.00010 -0.00352 -0.00342 3.10249 D25 -3.05845 0.00033 -0.00025 -0.00432 -0.00458 -3.06303 D26 1.16061 0.00021 -0.00116 -0.00276 -0.00393 1.15668 D27 -0.97265 0.00037 0.00041 -0.00555 -0.00514 -0.97779 D28 -3.12852 -0.00042 0.00253 -0.03238 -0.02985 3.12481 D29 1.13303 -0.00024 0.00280 -0.03338 -0.03058 1.10245 D30 -1.07960 -0.00006 0.00348 -0.03300 -0.02952 -1.10913 D31 -2.48133 -0.00019 -0.01130 0.01123 -0.00006 -2.48139 D32 1.24080 -0.00005 -0.00607 -0.01087 -0.01694 1.22386 D33 -0.38072 -0.00022 -0.01355 0.01653 0.00299 -0.37773 D34 -2.94177 -0.00007 -0.00832 -0.00557 -0.01390 -2.95567 D35 1.63320 -0.00047 -0.01109 0.01013 -0.00095 1.63225 D36 -0.92785 -0.00033 -0.00586 -0.01197 -0.01784 -0.94569 D37 2.90142 -0.00035 0.00221 -0.01014 -0.00793 2.89349 D38 0.79751 -0.00030 0.00224 -0.00987 -0.00763 0.78987 D39 -1.30237 -0.00033 0.00206 -0.00941 -0.00734 -1.30971 D40 -0.78962 0.00031 -0.00260 0.01124 0.00863 -0.78099 D41 -2.89353 0.00036 -0.00258 0.01151 0.00892 -2.88461 D42 1.28978 0.00034 -0.00275 0.01197 0.00921 1.29899 D43 -0.43785 -0.00129 -0.01250 0.00726 -0.00523 -0.44307 D44 -3.04067 -0.00102 -0.00773 -0.01252 -0.02027 -3.06094 D45 1.74294 -0.00126 -0.04045 -0.01767 -0.05812 1.68482 Item Value Threshold Converged? Maximum Force 0.001879 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.235919 0.001800 NO RMS Displacement 0.050186 0.001200 NO Predicted change in Energy=-2.237466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.995538 -1.551907 -1.555783 2 6 0 1.987097 -1.502538 -0.467918 3 1 0 1.681248 -2.471822 -0.078562 4 1 0 2.997083 -1.292078 -0.120617 5 6 0 1.016668 -0.427620 0.012456 6 6 0 -0.373924 -0.671696 -0.627060 7 1 0 -0.509919 -1.752612 -0.667743 8 1 0 -0.304724 -0.332817 -1.671024 9 6 0 -1.591050 -0.107370 0.034876 10 6 0 -2.861999 -0.877344 0.060402 11 1 0 -3.555100 -0.445265 0.781778 12 1 0 -2.685645 -1.917528 0.330297 13 1 0 -3.365522 -0.867960 -0.916819 14 6 0 0.964551 -0.382407 1.532398 15 1 0 0.557197 -1.317511 1.913504 16 1 0 0.313212 0.413300 1.888676 17 1 0 1.965790 -0.248907 1.942976 18 8 0 1.649907 0.757565 -0.516201 19 8 0 0.914065 1.932221 -0.219045 20 1 0 1.347161 2.274095 0.567723 21 8 0 -1.784844 1.240750 0.019308 22 1 0 -0.932781 1.685701 -0.070247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089017 0.000000 3 H 1.768391 1.088418 0.000000 4 H 1.769267 1.088569 1.767763 0.000000 5 C 2.163696 1.525759 2.151445 2.164957 0.000000 6 C 2.692889 2.507997 2.786582 3.464830 1.549936 7 H 2.665748 2.517450 2.380254 3.579176 2.132778 8 H 2.605891 2.840450 3.324961 3.771720 2.142235 9 C 4.180968 3.873297 4.038742 4.741168 2.627405 10 C 5.163599 4.917695 4.816925 5.876530 3.904947 11 H 6.123596 5.778885 5.680357 6.668021 4.636079 12 H 5.060084 4.758559 4.420878 5.734797 4.003495 13 H 5.442152 5.408764 5.361430 6.426239 4.501226 14 C 3.459412 2.510291 2.733954 2.773291 1.521507 15 H 3.762941 2.783887 2.562080 3.176687 2.148722 16 H 4.307732 3.467832 3.750397 3.761480 2.173062 17 H 3.733633 2.717436 3.018101 2.531834 2.158629 18 O 2.556141 2.285628 3.259058 2.484433 1.443999 19 O 3.885306 3.607063 4.472572 3.839890 2.373388 20 H 4.423569 3.968000 4.801357 3.989191 2.777915 21 O 4.956928 4.689409 5.080017 5.413097 3.260671 22 H 4.611288 4.341509 4.911031 4.930876 2.876338 6 7 8 9 10 6 C 0.000000 7 H 1.090197 0.000000 8 H 1.099767 1.750570 0.000000 9 C 1.496000 2.090296 2.148384 0.000000 10 C 2.589481 2.613153 3.135920 1.486211 0.000000 11 H 3.486542 3.617098 4.073552 2.128269 1.089709 12 H 2.795117 2.399388 3.490756 2.135904 1.089003 13 H 3.011998 2.999853 3.197450 2.152434 1.099356 14 C 2.557042 2.981970 3.446075 2.974780 4.129675 15 H 2.781822 2.826816 3.815937 3.099783 3.913903 16 H 2.824588 3.450216 3.689173 2.708114 3.884625 17 H 3.501157 3.899502 4.268873 4.038810 5.219824 18 O 2.480115 3.314936 2.518557 3.399352 4.833497 19 O 2.933560 3.975808 2.953656 3.240371 4.714912 20 H 3.614876 4.603204 3.812703 3.819474 5.282610 21 O 2.462912 3.325310 2.743007 1.362067 2.376610 22 H 2.485896 3.515368 2.651670 1.912974 3.210630 11 12 13 14 15 11 H 0.000000 12 H 1.768431 0.000000 13 H 1.760637 1.766104 0.000000 14 C 4.581989 4.138305 4.998395 0.000000 15 H 4.353459 3.658222 4.858039 1.088852 0.000000 16 H 4.114145 4.105416 4.800573 1.088267 1.748099 17 H 5.645101 5.198161 6.081491 1.090356 1.768309 18 O 5.497603 5.164270 5.287471 2.442541 3.376896 19 O 5.160186 5.299080 5.161662 2.903034 3.903317 20 H 5.610071 5.821477 5.855404 2.852016 3.915968 21 O 2.560823 3.298921 2.796701 3.533165 3.951941 22 H 3.484755 4.026937 3.627133 3.231937 3.895458 16 17 18 19 20 16 H 0.000000 17 H 1.781146 0.000000 18 O 2.772851 2.675878 0.000000 19 O 2.666577 3.246195 1.417596 0.000000 20 H 2.505300 2.939314 1.888493 0.960965 0.000000 21 O 2.929343 4.470664 3.509665 2.796257 3.343354 22 H 2.647430 4.024611 2.780393 1.869158 2.439539 21 22 21 O 0.000000 22 H 0.965407 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 1.991651 -1.565713 -1.532303 2 6 0 1.968956 -1.519719 -0.444494 3 1 0 1.647407 -2.486869 -0.062550 4 1 0 2.976338 -1.321314 -0.082832 5 6 0 1.003735 -0.435890 0.026255 6 6 0 -0.380587 -0.662857 -0.632865 7 1 0 -0.527665 -1.742102 -0.678987 8 1 0 -0.293552 -0.321425 -1.674661 9 6 0 -1.600441 -0.087494 0.014383 10 6 0 -2.879850 -0.843738 0.020111 11 1 0 -3.577993 -0.406478 0.733459 12 1 0 -2.718408 -1.886625 0.288907 13 1 0 -3.369912 -0.825792 -0.963810 14 6 0 0.931452 -0.394954 1.545493 15 1 0 0.508894 -1.326801 1.917926 16 1 0 0.283948 0.406621 1.895555 17 1 0 1.928399 -0.273612 1.970051 18 8 0 1.656845 0.744046 -0.489818 19 8 0 0.929743 1.925648 -0.198756 20 1 0 1.355766 2.260307 0.594946 21 8 0 -1.779457 1.262688 0.000678 22 1 0 -0.921507 1.698669 -0.075834 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2340789 1.1946058 0.9512466 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 510.3557875471 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 = 510.3412406840 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p010.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.002567 0.002579 0.006026 Ang= 0.81 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) = -462.035249671 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -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 0.000001215 0.000034127 -0.000388410 2 6 -0.000174956 0.000846829 -0.000261509 3 1 -0.000289621 -0.000178982 0.000330867 4 1 0.000353324 0.000177093 0.000139765 5 6 -0.001372066 -0.000024354 0.000788899 6 6 -0.000505853 0.000405046 0.000017880 7 1 -0.000192104 -0.000384769 -0.000002241 8 1 0.000403260 0.000144676 -0.000275862 9 6 0.001899753 -0.000898137 0.000579398 10 6 0.000353901 0.000903731 -0.000237050 11 1 -0.000221730 0.000191440 0.000245363 12 1 0.000211214 -0.000347864 0.000077679 13 1 -0.000328091 -0.000069913 -0.000324145 14 6 0.000230398 0.000259679 -0.000742051 15 1 -0.000264753 -0.000493841 0.000064036 16 1 -0.000187362 0.000693267 0.000010285 17 1 0.000218042 0.000191066 -0.000028958 18 8 0.002740763 -0.001188480 -0.000149652 19 8 -0.005112607 0.000936043 -0.000387132 20 1 0.002241994 -0.000773167 0.001295019 21 8 -0.001572495 0.000983071 0.000668133 22 1 0.001567774 -0.001406563 -0.001420315 ------------------------------------------------------------------- Cartesian Forces: Max 0.005112607 RMS 0.001002773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005669660 RMS 0.001088619 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= 6.92D-05 DEPred=-2.24D-04 R=-3.09D-01 Trust test=-3.09D-01 RLast= 2.13D-01 DXMaxT set to 1.26D-01 ITU= -1 0 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56163. Iteration 1 RMS(Cart)= 0.02827630 RMS(Int)= 0.00029669 Iteration 2 RMS(Cart)= 0.00041356 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05794 0.00039 -0.00037 0.00000 -0.00037 2.05757 R2 2.05681 0.00036 -0.00007 0.00000 -0.00007 2.05674 R3 2.05710 0.00041 -0.00028 0.00000 -0.00028 2.05682 R4 2.88327 -0.00063 -0.00138 0.00000 -0.00138 2.88188 R5 2.92895 -0.00110 -0.00318 0.00000 -0.00318 2.92577 R6 2.87523 -0.00068 -0.00250 0.00000 -0.00250 2.87273 R7 2.72876 -0.00118 0.00094 0.00000 0.00094 2.72970 R8 2.06017 0.00041 0.00000 0.00000 0.00000 2.06017 R9 2.07826 0.00033 -0.00050 0.00000 -0.00050 2.07776 R10 2.82703 -0.00198 -0.00168 0.00000 -0.00168 2.82535 R11 2.80853 -0.00037 -0.00092 0.00000 -0.00092 2.80761 R12 2.57393 -0.00041 0.00016 0.00000 0.00016 2.57409 R13 2.05925 0.00038 -0.00034 0.00000 -0.00034 2.05891 R14 2.05792 0.00038 -0.00015 0.00000 -0.00015 2.05776 R15 2.07748 0.00044 -0.00047 0.00000 -0.00047 2.07702 R16 2.05763 0.00055 -0.00015 0.00000 -0.00015 2.05748 R17 2.05653 0.00062 -0.00012 0.00000 -0.00012 2.05641 R18 2.06047 0.00021 -0.00033 0.00000 -0.00033 2.06014 R19 2.67887 0.00181 0.00480 0.00000 0.00480 2.68367 R20 1.81596 0.00180 -0.00010 0.00000 -0.00010 1.81586 R21 1.82436 0.00087 0.00033 0.00000 0.00033 1.82469 A1 1.89563 0.00021 0.00058 0.00000 0.00058 1.89621 A2 1.89682 0.00004 0.00074 0.00000 0.00074 1.89756 A3 1.92984 0.00005 -0.00030 0.00000 -0.00030 1.92954 A4 1.89522 0.00020 0.00033 0.00000 0.00033 1.89555 A5 1.91351 -0.00041 -0.00083 0.00000 -0.00083 1.91268 A6 1.93206 -0.00007 -0.00048 0.00000 -0.00048 1.93159 A7 1.90688 -0.00003 -0.00032 0.00000 -0.00032 1.90656 A8 1.93611 0.00021 0.00097 0.00000 0.00097 1.93708 A9 1.75591 0.00055 -0.00111 0.00000 -0.00111 1.75480 A10 1.96723 0.00028 0.00068 0.00000 0.00068 1.96791 A11 1.95157 -0.00028 0.00138 0.00000 0.00138 1.95295 A12 1.93517 -0.00070 -0.00176 0.00000 -0.00176 1.93340 A13 1.85819 0.00101 -0.00048 0.00000 -0.00048 1.85771 A14 1.86157 0.00083 0.00080 0.00000 0.00080 1.86237 A15 2.08056 -0.00344 -0.00248 0.00000 -0.00248 2.07808 A16 1.85245 -0.00036 0.00131 0.00000 0.00131 1.85375 A17 1.86401 0.00142 0.00074 0.00000 0.00074 1.86475 A18 1.93368 0.00080 0.00048 0.00000 0.00048 1.93417 A19 2.10356 0.00231 -0.00053 0.00000 -0.00052 2.10304 A20 2.07609 -0.00296 -0.00255 0.00000 -0.00254 2.07354 A21 1.97284 0.00064 -0.00155 0.00000 -0.00154 1.97130 A22 1.92822 -0.00006 -0.00073 0.00000 -0.00073 1.92750 A23 1.93973 -0.00025 0.00007 0.00000 0.00007 1.93981 A24 1.95195 0.00029 -0.00066 0.00000 -0.00066 1.95128 A25 1.89407 0.00011 0.00048 0.00000 0.00048 1.89455 A26 1.86894 -0.00007 0.00047 0.00000 0.00047 1.86940 A27 1.87824 -0.00001 0.00044 0.00000 0.00044 1.87869 A28 1.91446 -0.00006 -0.00023 0.00000 -0.00023 1.91423 A29 1.94902 -0.00028 -0.00103 0.00000 -0.00103 1.94800 A30 1.92661 -0.00011 -0.00040 0.00000 -0.00040 1.92621 A31 1.86443 0.00024 0.00093 0.00000 0.00093 1.86535 A32 1.89324 0.00018 0.00058 0.00000 0.00058 1.89382 A33 1.91431 0.00005 0.00024 0.00000 0.00024 1.91455 A34 1.95598 -0.00567 -0.00316 0.00000 -0.00316 1.95282 A35 1.80541 -0.00364 -0.00771 0.00000 -0.00771 1.79770 A36 1.90886 -0.00365 -0.00655 0.00000 -0.00655 1.90231 D1 0.93023 -0.00020 -0.00108 0.00000 -0.00108 0.92914 D2 3.10938 0.00028 0.00024 0.00000 0.00024 3.10962 D3 -1.12524 -0.00015 -0.00197 0.00000 -0.00197 -1.12721 D4 -1.15938 -0.00022 -0.00108 0.00000 -0.00108 -1.16046 D5 1.01978 0.00025 0.00024 0.00000 0.00024 1.02002 D6 3.06833 -0.00017 -0.00197 0.00000 -0.00197 3.06636 D7 3.03332 -0.00016 -0.00066 0.00000 -0.00066 3.03265 D8 -1.07071 0.00032 0.00066 0.00000 0.00066 -1.07005 D9 0.97784 -0.00011 -0.00155 0.00000 -0.00155 0.97629 D10 0.64325 0.00049 0.03771 0.00000 0.03771 0.68096 D11 -1.32924 0.00007 0.03608 0.00000 0.03608 -1.29316 D12 2.74986 0.00090 0.03662 0.00000 0.03662 2.78648 D13 -1.51766 0.00004 0.03621 0.00000 0.03621 -1.48146 D14 2.79303 -0.00037 0.03458 0.00000 0.03458 2.82761 D15 0.58894 0.00045 0.03512 0.00000 0.03512 0.62407 D16 2.57145 0.00099 0.03692 0.00000 0.03693 2.60838 D17 0.59896 0.00057 0.03530 0.00000 0.03530 0.63426 D18 -1.60512 0.00140 0.03584 0.00000 0.03584 -1.56928 D19 -1.12741 -0.00002 0.00079 0.00000 0.00080 -1.12662 D20 3.09230 -0.00011 0.00043 0.00000 0.00043 3.09273 D21 0.95783 0.00009 0.00111 0.00000 0.00111 0.95894 D22 1.01725 0.00030 0.00160 0.00000 0.00160 1.01885 D23 -1.04622 0.00021 0.00124 0.00000 0.00124 -1.04499 D24 3.10249 0.00041 0.00192 0.00000 0.00192 3.10441 D25 -3.06303 -0.00042 0.00257 0.00000 0.00257 -3.06046 D26 1.15668 -0.00051 0.00221 0.00000 0.00221 1.15889 D27 -0.97779 -0.00030 0.00289 0.00000 0.00289 -0.97490 D28 3.12481 0.00057 0.01677 0.00000 0.01677 3.14158 D29 1.10245 0.00042 0.01717 0.00000 0.01717 1.11962 D30 -1.10913 0.00082 0.01658 0.00000 0.01658 -1.09255 D31 -2.48139 -0.00012 0.00004 0.00000 0.00003 -2.48136 D32 1.22386 -0.00028 0.00952 0.00000 0.00952 1.23337 D33 -0.37773 0.00007 -0.00168 0.00000 -0.00168 -0.37941 D34 -2.95567 -0.00009 0.00780 0.00000 0.00781 -2.94786 D35 1.63225 0.00085 0.00054 0.00000 0.00053 1.63278 D36 -0.94569 0.00069 0.01002 0.00000 0.01002 -0.93567 D37 2.89349 0.00044 0.00445 0.00000 0.00445 2.89794 D38 0.78987 0.00051 0.00429 0.00000 0.00429 0.79416 D39 -1.30971 0.00050 0.00412 0.00000 0.00412 -1.30559 D40 -0.78099 -0.00054 -0.00485 0.00000 -0.00484 -0.78584 D41 -2.88461 -0.00047 -0.00501 0.00000 -0.00501 -2.88962 D42 1.29899 -0.00049 -0.00517 0.00000 -0.00517 1.29382 D43 -0.44307 0.00151 0.00294 0.00000 0.00293 -0.44014 D44 -3.06094 0.00074 0.01138 0.00000 0.01139 -3.04955 D45 1.68482 0.00042 0.03264 0.00000 0.03264 1.71746 Item Value Threshold Converged? Maximum Force 0.005670 0.000450 NO RMS Force 0.001089 0.000300 NO Maximum Displacement 0.132947 0.001800 NO RMS Displacement 0.028226 0.001200 NO Predicted change in Energy=-1.051113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.996936 -1.528577 -1.566379 2 6 0 1.992775 -1.489244 -0.478278 3 1 0 1.699480 -2.465137 -0.095936 4 1 0 3.001270 -1.269648 -0.132768 5 6 0 1.012124 -0.430844 0.015503 6 6 0 -0.376096 -0.685023 -0.621145 7 1 0 -0.515528 -1.766168 -0.635744 8 1 0 -0.304121 -0.370567 -1.672260 9 6 0 -1.590222 -0.100363 0.026490 10 6 0 -2.863941 -0.864062 0.068648 11 1 0 -3.556784 -0.409596 0.776110 12 1 0 -2.692692 -1.897326 0.366623 13 1 0 -3.364010 -0.878144 -0.910011 14 6 0 0.965252 -0.398504 1.534618 15 1 0 0.571352 -1.341795 1.909416 16 1 0 0.305232 0.386390 1.898633 17 1 0 1.966214 -0.255155 1.942075 18 8 0 1.631778 0.766289 -0.503603 19 8 0 0.891752 1.932061 -0.171750 20 1 0 1.358785 2.273457 0.595507 21 8 0 -1.780630 1.247155 -0.031775 22 1 0 -0.924919 1.681053 -0.140600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088819 0.000000 3 H 1.768566 1.088382 0.000000 4 H 1.769454 1.088421 1.767825 0.000000 5 C 2.162689 1.525026 2.150168 2.163857 0.000000 6 C 2.690043 2.505740 2.784361 3.462210 1.548252 7 H 2.689797 2.528451 2.384578 3.587113 2.130947 8 H 2.578190 2.820064 3.299460 3.755528 2.141186 9 C 4.176689 3.875777 4.053305 4.740716 2.623270 10 C 5.171366 4.927238 4.838940 5.882667 3.900562 11 H 6.130512 5.791090 5.710869 6.676362 4.631835 12 H 5.085772 4.778492 4.452813 5.750180 3.999940 13 H 5.440002 5.408787 5.368444 6.424497 4.495242 14 C 3.457979 2.509436 2.732905 2.772082 1.520182 15 H 3.761426 2.782673 2.560470 3.174936 2.147329 16 H 4.305261 3.466339 3.748792 3.760010 2.171117 17 H 3.732532 2.716944 3.018054 2.530911 2.157043 18 O 2.555238 2.284379 3.257742 2.481545 1.444496 19 O 3.891328 3.607150 4.471411 3.834387 2.373367 20 H 4.420006 3.963947 4.800879 3.972624 2.787440 21 O 4.932515 4.682502 5.088850 5.404726 3.258434 22 H 4.568567 4.321776 4.907174 4.911380 2.869950 6 7 8 9 10 6 C 0.000000 7 H 1.090196 0.000000 8 H 1.099502 1.751217 0.000000 9 C 1.495112 2.090078 2.147747 0.000000 10 C 2.587903 2.612472 3.134801 1.485724 0.000000 11 H 3.484961 3.617023 4.071345 2.127186 1.089528 12 H 2.794992 2.400413 3.491892 2.135464 1.088921 13 H 3.008051 2.996274 3.193991 2.151349 1.099109 14 C 2.555117 2.962041 3.449081 2.982245 4.126564 15 H 2.780782 2.799864 3.812892 3.123935 3.926563 16 H 2.821599 3.424941 3.700753 2.708246 3.867317 17 H 3.498757 3.884244 4.269796 4.042482 5.216406 18 O 2.480258 3.322908 2.530989 3.378367 4.816327 19 O 2.942537 3.984046 2.997288 3.214069 4.688425 20 H 3.639047 4.620346 3.859908 3.828243 5.287062 21 O 2.460363 3.323458 2.736475 1.362150 2.375055 22 H 2.475974 3.506579 2.634486 1.908923 3.206431 11 12 13 14 15 11 H 0.000000 12 H 1.768523 0.000000 13 H 1.760597 1.766124 0.000000 14 C 4.585222 4.122042 4.994875 0.000000 15 H 4.381197 3.652781 4.863252 1.088774 0.000000 16 H 4.099856 4.068165 4.790706 1.088206 1.748589 17 H 5.646842 5.184995 6.077318 1.090181 1.768472 18 O 5.471886 5.152977 5.275152 2.440358 3.375082 19 O 5.115786 5.272788 5.153037 2.889400 3.892563 20 H 5.603053 5.819131 5.874008 2.859401 3.926380 21 O 2.559731 3.298233 2.792004 3.563937 4.000338 22 H 3.483946 4.023318 3.618100 3.271645 3.947025 16 17 18 19 20 16 H 0.000000 17 H 1.781103 0.000000 18 O 2.770340 2.671429 0.000000 19 O 2.649451 3.225932 1.420137 0.000000 20 H 2.523714 2.928497 1.885239 0.960914 0.000000 21 O 2.969547 4.493535 3.478273 2.762303 3.361950 22 H 2.710700 4.055254 2.739574 1.834195 2.471458 21 22 21 O 0.000000 22 H 0.965583 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 1.996612 -1.531769 -1.556202 2 6 0 1.984765 -1.495873 -0.468039 3 1 0 1.684153 -2.471587 -0.090959 4 1 0 2.991750 -1.282116 -0.114556 5 6 0 1.005526 -0.434452 0.022045 6 6 0 -0.379226 -0.680084 -0.625420 7 1 0 -0.523600 -1.760509 -0.644495 8 1 0 -0.298180 -0.362632 -1.674973 9 6 0 -1.595258 -0.091786 0.015309 10 6 0 -2.872805 -0.849624 0.045820 11 1 0 -3.568614 -0.394158 0.749717 12 1 0 -2.708547 -1.884622 0.341704 13 1 0 -3.365842 -0.858248 -0.936464 14 6 0 0.947819 -0.406718 1.540879 15 1 0 0.546814 -1.349334 1.909794 16 1 0 0.288860 0.380108 1.902638 17 1 0 1.946466 -0.269368 1.956008 18 8 0 1.634508 0.761400 -0.488728 19 8 0 0.897559 1.929575 -0.158485 20 1 0 1.360620 2.266335 0.613216 21 8 0 -1.778938 1.256789 -0.040003 22 1 0 -0.920444 1.687006 -0.141255 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2367348 1.1993394 0.9540335 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 510.8120295923 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 = 510.7975172034 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.79D-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-p010.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001105 0.001132 0.002604 Ang= 0.35 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001459 -0.001447 -0.003422 Ang= -0.46 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) = -462.035420657 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -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 0.000097310 -0.000056965 -0.000506172 2 6 -0.000202268 0.000544752 -0.000203406 3 1 -0.000218497 -0.000279333 0.000239860 4 1 0.000437014 0.000127961 0.000134803 5 6 -0.000545757 0.000352951 0.000553552 6 6 -0.000354030 0.000244356 0.000384048 7 1 -0.000068651 -0.000477612 -0.000065331 8 1 0.000333584 0.000203132 -0.000487879 9 6 0.000894182 -0.000186201 0.000309973 10 6 0.000329440 0.000530204 0.000007188 11 1 -0.000350658 0.000178548 0.000292489 12 1 0.000127563 -0.000430629 0.000130969 13 1 -0.000408482 -0.000079910 -0.000449321 14 6 -0.000130869 0.000223954 -0.000273590 15 1 -0.000198021 -0.000590013 0.000166674 16 1 -0.000180738 0.000657862 -0.000060122 17 1 0.000317359 0.000115621 0.000094632 18 8 0.001637600 -0.000411196 -0.000501466 19 8 -0.002170720 0.000005773 -0.001068159 20 1 0.001033083 -0.000402306 0.001254194 21 8 -0.001455309 0.000175235 -0.000071795 22 1 0.001076865 -0.000446185 0.000118859 ------------------------------------------------------------------- Cartesian Forces: Max 0.002170720 RMS 0.000568539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002796334 RMS 0.000466368 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 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00376 0.00447 0.00667 0.00828 Eigenvalues --- 0.00879 0.01394 0.01539 0.03603 0.03788 Eigenvalues --- 0.04634 0.05336 0.05508 0.05539 0.05662 Eigenvalues --- 0.05740 0.06446 0.07188 0.07302 0.08169 Eigenvalues --- 0.10304 0.13614 0.15639 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16017 0.16096 0.16345 0.17039 0.18882 Eigenvalues --- 0.22232 0.23590 0.25119 0.26287 0.29028 Eigenvalues --- 0.29129 0.31668 0.32791 0.32932 0.32980 Eigenvalues --- 0.33983 0.34069 0.34098 0.34165 0.34194 Eigenvalues --- 0.34232 0.34254 0.34315 0.34445 0.35553 Eigenvalues --- 0.36342 0.51330 0.51899 0.52567 0.67443 RFO step: Lambda=-1.05537375D-04 EMin= 2.80363565D-03 Quartic linear search produced a step of 0.00347. Iteration 1 RMS(Cart)= 0.01185176 RMS(Int)= 0.00020272 Iteration 2 RMS(Cart)= 0.00018478 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05757 0.00051 0.00000 0.00144 0.00144 2.05901 R2 2.05674 0.00039 0.00000 0.00121 0.00121 2.05795 R3 2.05682 0.00047 0.00000 0.00139 0.00139 2.05821 R4 2.88188 -0.00005 0.00000 0.00078 0.00079 2.88267 R5 2.92577 -0.00013 0.00001 0.00125 0.00126 2.92704 R6 2.87273 -0.00006 0.00001 0.00098 0.00099 2.87372 R7 2.72970 -0.00034 0.00000 0.00046 0.00045 2.73016 R8 2.06017 0.00048 0.00000 0.00135 0.00135 2.06152 R9 2.07776 0.00055 0.00000 0.00164 0.00164 2.07940 R10 2.82535 -0.00013 0.00000 0.00061 0.00061 2.82597 R11 2.80761 0.00016 0.00000 0.00105 0.00105 2.80866 R12 2.57409 -0.00022 0.00000 0.00046 0.00046 2.57455 R13 2.05891 0.00049 0.00000 0.00143 0.00143 2.06035 R14 2.05776 0.00046 0.00000 0.00137 0.00137 2.05913 R15 2.07702 0.00059 0.00000 0.00176 0.00176 2.07878 R16 2.05748 0.00064 0.00000 0.00167 0.00167 2.05916 R17 2.05641 0.00056 0.00000 0.00150 0.00150 2.05791 R18 2.06014 0.00034 0.00000 0.00115 0.00115 2.06129 R19 2.68367 0.00031 -0.00001 0.00229 0.00228 2.68595 R20 1.81586 0.00136 0.00000 0.00272 0.00272 1.81859 R21 1.82469 0.00074 0.00000 0.00183 0.00183 1.82652 A1 1.89621 0.00006 0.00000 0.00025 0.00025 1.89645 A2 1.89756 -0.00006 0.00000 -0.00032 -0.00032 1.89724 A3 1.92954 0.00019 0.00000 0.00104 0.00104 1.93059 A4 1.89555 0.00010 0.00000 -0.00001 -0.00001 1.89554 A5 1.91268 -0.00026 0.00000 -0.00104 -0.00104 1.91164 A6 1.93159 -0.00002 0.00000 0.00007 0.00007 1.93166 A7 1.90656 0.00003 0.00000 0.00094 0.00094 1.90751 A8 1.93708 0.00040 0.00000 0.00221 0.00220 1.93928 A9 1.75480 -0.00014 0.00000 -0.00099 -0.00098 1.75382 A10 1.96791 -0.00024 0.00000 -0.00015 -0.00016 1.96776 A11 1.95295 0.00017 0.00000 0.00023 0.00023 1.95318 A12 1.93340 -0.00019 0.00000 -0.00221 -0.00221 1.93119 A13 1.85771 0.00038 0.00000 0.00137 0.00137 1.85908 A14 1.86237 -0.00013 0.00000 -0.00181 -0.00181 1.86056 A15 2.07808 -0.00077 0.00001 -0.00165 -0.00165 2.07644 A16 1.85375 -0.00007 0.00000 0.00014 0.00014 1.85389 A17 1.86475 0.00016 0.00000 0.00087 0.00087 1.86562 A18 1.93417 0.00050 0.00000 0.00130 0.00130 1.93546 A19 2.10304 0.00055 0.00000 0.00181 0.00181 2.10485 A20 2.07354 -0.00047 0.00001 -0.00152 -0.00152 2.07202 A21 1.97130 -0.00004 0.00000 -0.00042 -0.00042 1.97088 A22 1.92750 0.00004 0.00000 0.00025 0.00026 1.92775 A23 1.93981 -0.00014 0.00000 -0.00053 -0.00053 1.93928 A24 1.95128 0.00026 0.00000 0.00148 0.00149 1.95277 A25 1.89455 0.00001 0.00000 -0.00029 -0.00029 1.89426 A26 1.86940 -0.00013 0.00000 -0.00065 -0.00065 1.86875 A27 1.87869 -0.00005 0.00000 -0.00033 -0.00033 1.87835 A28 1.91423 0.00004 0.00000 0.00079 0.00079 1.91502 A29 1.94800 -0.00038 0.00000 -0.00131 -0.00130 1.94669 A30 1.92621 -0.00001 0.00000 -0.00018 -0.00018 1.92602 A31 1.86535 0.00026 0.00000 0.00114 0.00114 1.86650 A32 1.89382 0.00005 0.00000 0.00037 0.00037 1.89419 A33 1.91455 0.00007 0.00000 -0.00073 -0.00073 1.91381 A34 1.95282 -0.00280 0.00001 -0.00641 -0.00640 1.94642 A35 1.79770 -0.00164 0.00002 -0.00630 -0.00628 1.79142 A36 1.90231 -0.00162 0.00002 -0.00624 -0.00622 1.89609 D1 0.92914 0.00004 0.00000 -0.00201 -0.00201 0.92714 D2 3.10962 0.00003 0.00000 0.00000 0.00000 3.10962 D3 -1.12721 -0.00009 0.00001 -0.00216 -0.00215 -1.12937 D4 -1.16046 0.00002 0.00000 -0.00230 -0.00230 -1.16276 D5 1.02002 0.00001 0.00000 -0.00029 -0.00029 1.01972 D6 3.06636 -0.00012 0.00001 -0.00245 -0.00245 3.06392 D7 3.03265 0.00007 0.00000 -0.00167 -0.00167 3.03098 D8 -1.07005 0.00006 0.00000 0.00034 0.00034 -1.06972 D9 0.97629 -0.00006 0.00000 -0.00182 -0.00182 0.97448 D10 0.68096 0.00011 -0.00010 -0.00707 -0.00717 0.67379 D11 -1.29316 0.00008 -0.00010 -0.00704 -0.00714 -1.30030 D12 2.78648 0.00011 -0.00010 -0.00591 -0.00601 2.78047 D13 -1.48146 -0.00026 -0.00010 -0.01051 -0.01061 -1.49206 D14 2.82761 -0.00029 -0.00009 -0.01048 -0.01057 2.81704 D15 0.62407 -0.00026 -0.00010 -0.00935 -0.00944 0.61462 D16 2.60838 0.00004 -0.00010 -0.00760 -0.00770 2.60068 D17 0.63426 0.00001 -0.00010 -0.00757 -0.00766 0.62660 D18 -1.56928 0.00004 -0.00010 -0.00644 -0.00653 -1.57582 D19 -1.12662 -0.00010 0.00000 -0.00701 -0.00701 -1.13363 D20 3.09273 -0.00020 0.00000 -0.00813 -0.00813 3.08460 D21 0.95894 -0.00002 0.00000 -0.00616 -0.00617 0.95278 D22 1.01885 0.00006 0.00000 -0.00423 -0.00424 1.01461 D23 -1.04499 -0.00004 0.00000 -0.00535 -0.00536 -1.05034 D24 3.10441 0.00014 -0.00001 -0.00339 -0.00340 3.10102 D25 -3.06046 -0.00005 -0.00001 -0.00581 -0.00582 -3.06628 D26 1.15889 -0.00015 -0.00001 -0.00693 -0.00693 1.15195 D27 -0.97490 0.00003 -0.00001 -0.00496 -0.00497 -0.97987 D28 3.14158 -0.00006 -0.00005 0.01297 0.01292 -3.12869 D29 1.11962 -0.00008 -0.00005 0.01232 0.01227 1.13189 D30 -1.09255 0.00025 -0.00004 0.01408 0.01403 -1.07852 D31 -2.48136 -0.00023 0.00000 -0.00287 -0.00287 -2.48423 D32 1.23337 -0.00028 -0.00003 -0.00245 -0.00248 1.23089 D33 -0.37941 -0.00012 0.00000 -0.00146 -0.00145 -0.38086 D34 -2.94786 -0.00017 -0.00002 -0.00104 -0.00106 -2.94892 D35 1.63278 0.00014 0.00000 -0.00013 -0.00013 1.63265 D36 -0.93567 0.00009 -0.00003 0.00029 0.00026 -0.93541 D37 2.89794 0.00001 -0.00001 -0.00024 -0.00025 2.89769 D38 0.79416 0.00007 -0.00001 0.00030 0.00029 0.79445 D39 -1.30559 0.00005 -0.00001 0.00008 0.00006 -1.30552 D40 -0.78584 -0.00008 0.00001 -0.00102 -0.00101 -0.78685 D41 -2.88962 -0.00003 0.00001 -0.00049 -0.00047 -2.89009 D42 1.29382 -0.00004 0.00001 -0.00071 -0.00070 1.29312 D43 -0.44014 -0.00005 -0.00001 -0.00062 -0.00062 -0.44076 D44 -3.04955 -0.00029 -0.00003 -0.00097 -0.00100 -3.05055 D45 1.71746 -0.00064 -0.00009 -0.05142 -0.05151 1.66595 Item Value Threshold Converged? Maximum Force 0.002796 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.068012 0.001800 NO RMS Displacement 0.011855 0.001200 NO Predicted change in Energy=-5.300669D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.997788 -1.535969 -1.567246 2 6 0 1.993906 -1.490032 -0.478642 3 1 0 1.700916 -2.464182 -0.089853 4 1 0 3.003220 -1.267889 -0.134836 5 6 0 1.012613 -0.429553 0.010665 6 6 0 -0.376455 -0.685466 -0.625066 7 1 0 -0.514752 -1.767425 -0.643011 8 1 0 -0.304680 -0.367300 -1.675989 9 6 0 -1.589794 -0.103061 0.026813 10 6 0 -2.865292 -0.864871 0.068939 11 1 0 -3.556368 -0.411744 0.780147 12 1 0 -2.694658 -1.900030 0.363315 13 1 0 -3.369074 -0.875446 -0.908907 14 6 0 0.964956 -0.386754 1.530021 15 1 0 0.564737 -1.325530 1.911964 16 1 0 0.309688 0.406292 1.887262 17 1 0 1.967052 -0.245950 1.937204 18 8 0 1.633511 0.765042 -0.513445 19 8 0 0.896456 1.930250 -0.168117 20 1 0 1.347406 2.237467 0.624593 21 8 0 -1.778467 1.245126 -0.027109 22 1 0 -0.918698 1.673274 -0.135327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089580 0.000000 3 H 1.769860 1.089022 0.000000 4 H 1.770469 1.089157 1.768936 0.000000 5 C 2.164378 1.525442 2.150252 2.164831 0.000000 6 C 2.692228 2.507464 2.786710 3.464353 1.548920 7 H 2.687125 2.529294 2.387601 3.589416 2.133082 8 H 2.584371 2.824476 3.306835 3.758778 2.141013 9 C 4.179114 3.875833 4.051824 4.741174 2.622857 10 C 5.174652 4.929754 4.840792 5.885863 3.902697 11 H 6.133742 5.792478 5.710380 6.678201 4.633358 12 H 5.087107 4.781174 4.454739 5.754439 4.003814 13 H 5.447285 5.415201 5.375847 6.431122 4.499291 14 C 3.461287 2.512109 2.735204 2.775369 1.520706 15 H 3.768664 2.790087 2.568015 3.184166 2.149025 16 H 4.307631 3.468449 3.752882 3.761233 2.171257 17 H 3.734471 2.717494 3.016678 2.532066 2.157827 18 O 2.556922 2.283956 3.257585 2.480374 1.444736 19 O 3.896815 3.605434 4.468144 3.829837 2.369414 20 H 4.412026 3.940728 4.768742 3.950439 2.757170 21 O 4.936255 4.681428 5.086158 5.402905 3.255166 22 H 4.566785 4.313657 4.897243 4.902232 2.858873 6 7 8 9 10 6 C 0.000000 7 H 1.090910 0.000000 8 H 1.100373 1.752576 0.000000 9 C 1.495438 2.091528 2.149622 0.000000 10 C 2.590008 2.616585 3.138325 1.486279 0.000000 11 H 3.487319 3.621419 4.075298 2.128429 1.090288 12 H 2.797522 2.404635 3.495714 2.136131 1.089646 13 H 3.012047 3.002246 3.199553 2.153599 1.100041 14 C 2.555976 2.969488 3.448312 2.977727 4.127245 15 H 2.780656 2.808642 3.814119 3.112913 3.920976 16 H 2.823918 3.436135 3.697654 2.707164 3.873325 17 H 3.500061 3.889955 4.269737 4.039945 5.217760 18 O 2.481209 3.323434 2.527903 3.381594 4.820272 19 O 2.944668 3.986205 2.999190 3.217730 4.692509 20 H 3.616196 4.594955 3.847970 3.802966 5.261186 21 O 2.459751 3.324421 2.736927 1.362392 2.375394 22 H 2.469317 3.501332 2.629562 1.905787 3.205173 11 12 13 14 15 11 H 0.000000 12 H 1.769545 0.000000 13 H 1.761534 1.767246 0.000000 14 C 4.583154 4.128436 4.997100 0.000000 15 H 4.370300 3.654042 4.861560 1.089659 0.000000 16 H 4.103812 4.082601 4.795279 1.088999 1.750677 17 H 5.645745 5.190824 6.080366 1.090789 1.769920 18 O 5.476591 5.157943 5.279532 2.439130 3.375705 19 O 5.119744 5.277269 5.159016 2.873478 3.877742 20 H 5.575797 5.790115 5.855513 2.802250 3.868442 21 O 2.560822 3.299067 2.793640 3.551627 3.982322 22 H 3.484637 4.021341 3.619219 3.250424 3.922348 16 17 18 19 20 16 H 0.000000 17 H 1.781788 0.000000 18 O 2.764887 2.671897 0.000000 19 O 2.625134 3.211604 1.421341 0.000000 20 H 2.454464 2.876503 1.882822 0.962355 0.000000 21 O 2.954462 4.484500 3.479742 2.764868 3.343731 22 H 2.684221 4.038113 2.735257 1.833547 2.455813 21 22 21 O 0.000000 22 H 0.966553 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 1.996091 -1.551803 -1.544182 2 6 0 1.983146 -1.502841 -0.455779 3 1 0 1.680627 -2.474036 -0.066897 4 1 0 2.990862 -1.286160 -0.103896 5 6 0 1.004457 -0.434811 0.022191 6 6 0 -0.380697 -0.683657 -0.624784 7 1 0 -0.525723 -1.764762 -0.640996 8 1 0 -0.297868 -0.368852 -1.675906 9 6 0 -1.595860 -0.091770 0.015046 10 6 0 -2.876499 -0.845352 0.048245 11 1 0 -3.570762 -0.385889 0.752248 12 1 0 -2.714998 -1.880757 0.346876 13 1 0 -3.371916 -0.855426 -0.933871 14 6 0 0.944018 -0.387522 1.540960 15 1 0 0.534561 -1.322684 1.921978 16 1 0 0.290768 0.410648 1.890399 17 1 0 1.943454 -0.251957 1.956375 18 8 0 1.637433 0.754370 -0.499778 19 8 0 0.904873 1.925179 -0.163961 20 1 0 1.350941 2.231713 0.631769 21 8 0 -1.775473 1.257433 -0.044142 22 1 0 -0.912096 1.679818 -0.146109 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2415162 1.1984199 0.9544795 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 510.8763241909 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 = 510.8617766781 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p010.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003062 0.000314 0.000849 Ang= 0.37 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) = -462.035467468 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -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 -0.000015271 0.000019971 0.000013867 2 6 -0.000207168 0.000087587 0.000088096 3 1 -0.000032717 -0.000013270 0.000003178 4 1 -0.000038170 0.000044421 0.000006313 5 6 0.000093432 -0.000107788 0.000060986 6 6 -0.000229327 0.000077425 0.000089785 7 1 0.000022110 -0.000006094 -0.000005712 8 1 0.000125090 0.000029450 0.000024566 9 6 0.000206409 -0.000353670 0.000001265 10 6 0.000190776 0.000195768 -0.000037890 11 1 0.000026865 0.000011359 0.000000090 12 1 0.000022000 -0.000017210 -0.000003149 13 1 -0.000023253 -0.000012824 0.000030881 14 6 0.000018897 -0.000123566 -0.000131736 15 1 -0.000002596 0.000026342 -0.000033612 16 1 -0.000060220 -0.000063512 -0.000006956 17 1 0.000020973 0.000002799 -0.000017846 18 8 0.000047252 -0.000067355 0.000065850 19 8 -0.000344937 0.000159666 -0.000180401 20 1 0.000108832 0.000069790 0.000043902 21 8 -0.000132332 0.000150818 -0.000055229 22 1 0.000203353 -0.000110106 0.000043753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353670 RMS 0.000107885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000609874 RMS 0.000140130 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= -4.68D-05 DEPred=-5.30D-05 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 6.59D-02 DXNew= 2.1213D-01 1.9779D-01 Trust test= 8.83D-01 RLast= 6.59D-02 DXMaxT set to 1.98D-01 ITU= 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00280 0.00380 0.00440 0.00696 0.00828 Eigenvalues --- 0.01029 0.01399 0.01592 0.03663 0.03802 Eigenvalues --- 0.04653 0.05341 0.05529 0.05544 0.05666 Eigenvalues --- 0.05736 0.06469 0.07181 0.07296 0.08381 Eigenvalues --- 0.10252 0.13431 0.15592 0.15971 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16058 0.16124 0.16224 0.17012 0.18520 Eigenvalues --- 0.22308 0.23815 0.24977 0.27635 0.28996 Eigenvalues --- 0.29436 0.31899 0.32714 0.32935 0.33284 Eigenvalues --- 0.33943 0.34070 0.34103 0.34154 0.34194 Eigenvalues --- 0.34234 0.34254 0.34336 0.34893 0.35519 Eigenvalues --- 0.36468 0.50769 0.51685 0.52242 0.68838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.80677892D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89582 0.10418 Iteration 1 RMS(Cart)= 0.00588083 RMS(Int)= 0.00002609 Iteration 2 RMS(Cart)= 0.00002569 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05901 -0.00002 -0.00015 0.00025 0.00010 2.05911 R2 2.05795 0.00002 -0.00013 0.00030 0.00017 2.05813 R3 2.05821 -0.00002 -0.00014 0.00023 0.00009 2.05830 R4 2.88267 -0.00032 -0.00008 -0.00089 -0.00097 2.88169 R5 2.92704 -0.00040 -0.00013 -0.00069 -0.00082 2.92621 R6 2.87372 -0.00019 -0.00010 -0.00043 -0.00053 2.87319 R7 2.73016 0.00008 -0.00005 0.00053 0.00048 2.73064 R8 2.06152 0.00000 -0.00014 0.00030 0.00015 2.06168 R9 2.07940 -0.00001 -0.00017 0.00033 0.00016 2.07956 R10 2.82597 -0.00046 -0.00006 -0.00085 -0.00092 2.82505 R11 2.80866 -0.00028 -0.00011 -0.00054 -0.00065 2.80801 R12 2.57455 0.00003 -0.00005 -0.00002 -0.00007 2.57448 R13 2.06035 -0.00001 -0.00015 0.00026 0.00011 2.06046 R14 2.05913 0.00002 -0.00014 0.00033 0.00019 2.05932 R15 2.07878 -0.00002 -0.00018 0.00032 0.00014 2.07891 R16 2.05916 -0.00003 -0.00017 0.00027 0.00010 2.05925 R17 2.05791 -0.00001 -0.00016 0.00029 0.00014 2.05805 R18 2.06129 0.00001 -0.00012 0.00026 0.00014 2.06143 R19 2.68595 0.00028 -0.00024 0.00106 0.00083 2.68677 R20 1.81859 0.00011 -0.00028 0.00074 0.00046 1.81905 R21 1.82652 0.00013 -0.00019 0.00061 0.00042 1.82694 A1 1.89645 0.00002 -0.00003 0.00019 0.00017 1.89662 A2 1.89724 0.00004 0.00003 0.00010 0.00013 1.89737 A3 1.93059 -0.00002 -0.00011 0.00008 -0.00003 1.93056 A4 1.89554 0.00005 0.00000 0.00030 0.00030 1.89584 A5 1.91164 -0.00001 0.00011 -0.00033 -0.00022 1.91142 A6 1.93166 -0.00006 -0.00001 -0.00032 -0.00033 1.93133 A7 1.90751 0.00010 -0.00010 -0.00034 -0.00044 1.90707 A8 1.93928 -0.00011 -0.00023 0.00001 -0.00022 1.93906 A9 1.75382 0.00008 0.00010 -0.00010 0.00000 1.75382 A10 1.96776 -0.00001 0.00002 -0.00032 -0.00030 1.96746 A11 1.95318 -0.00021 -0.00002 -0.00005 -0.00008 1.95310 A12 1.93119 0.00016 0.00023 0.00081 0.00104 1.93224 A13 1.85908 0.00022 -0.00014 0.00067 0.00053 1.85961 A14 1.86056 0.00003 0.00019 -0.00114 -0.00095 1.85960 A15 2.07644 -0.00061 0.00017 -0.00166 -0.00149 2.07495 A16 1.85389 -0.00005 -0.00001 0.00048 0.00046 1.85436 A17 1.86562 0.00021 -0.00009 0.00075 0.00066 1.86628 A18 1.93546 0.00025 -0.00014 0.00112 0.00099 1.93645 A19 2.10485 0.00023 -0.00019 0.00093 0.00074 2.10559 A20 2.07202 -0.00033 0.00016 -0.00089 -0.00074 2.07129 A21 1.97088 0.00012 0.00004 0.00005 0.00010 1.97097 A22 1.92775 -0.00005 -0.00003 -0.00025 -0.00028 1.92747 A23 1.93928 -0.00003 0.00005 -0.00027 -0.00021 1.93907 A24 1.95277 0.00007 -0.00015 0.00069 0.00054 1.95331 A25 1.89426 0.00002 0.00003 0.00002 0.00005 1.89431 A26 1.86875 -0.00001 0.00007 -0.00014 -0.00008 1.86868 A27 1.87835 -0.00001 0.00003 -0.00005 -0.00002 1.87833 A28 1.91502 -0.00004 -0.00008 -0.00017 -0.00026 1.91477 A29 1.94669 0.00001 0.00014 -0.00029 -0.00016 1.94654 A30 1.92602 -0.00002 0.00002 0.00000 0.00002 1.92604 A31 1.86650 -0.00001 -0.00012 -0.00007 -0.00019 1.86631 A32 1.89419 0.00003 -0.00004 0.00025 0.00021 1.89440 A33 1.91381 0.00004 0.00008 0.00030 0.00038 1.91419 A34 1.94642 0.00014 0.00067 0.00010 0.00076 1.94719 A35 1.79142 -0.00003 0.00065 -0.00172 -0.00107 1.79035 A36 1.89609 -0.00035 0.00065 -0.00355 -0.00290 1.89319 D1 0.92714 -0.00004 0.00021 0.00025 0.00046 0.92759 D2 3.10962 -0.00006 0.00000 -0.00039 -0.00039 3.10923 D3 -1.12937 0.00012 0.00022 0.00049 0.00071 -1.12866 D4 -1.16276 -0.00004 0.00024 0.00016 0.00040 -1.16236 D5 1.01972 -0.00006 0.00003 -0.00048 -0.00044 1.01928 D6 3.06392 0.00012 0.00025 0.00041 0.00066 3.06458 D7 3.03098 -0.00005 0.00017 0.00021 0.00038 3.03137 D8 -1.06972 -0.00007 -0.00004 -0.00043 -0.00047 -1.07018 D9 0.97448 0.00011 0.00019 0.00045 0.00064 0.97512 D10 0.67379 -0.00002 0.00075 -0.00498 -0.00423 0.66956 D11 -1.30030 -0.00007 0.00074 -0.00531 -0.00457 -1.30486 D12 2.78047 0.00003 0.00063 -0.00455 -0.00392 2.77655 D13 -1.49206 0.00006 0.00111 -0.00452 -0.00341 -1.49547 D14 2.81704 0.00001 0.00110 -0.00485 -0.00375 2.81329 D15 0.61462 0.00011 0.00098 -0.00409 -0.00310 0.61152 D16 2.60068 0.00002 0.00080 -0.00531 -0.00451 2.59617 D17 0.62660 -0.00003 0.00080 -0.00565 -0.00485 0.62175 D18 -1.57582 0.00007 0.00068 -0.00488 -0.00420 -1.58002 D19 -1.13363 0.00003 0.00073 0.00229 0.00302 -1.13060 D20 3.08460 0.00007 0.00085 0.00267 0.00352 3.08812 D21 0.95278 0.00003 0.00064 0.00249 0.00313 0.95591 D22 1.01461 0.00007 0.00044 0.00163 0.00207 1.01668 D23 -1.05034 0.00011 0.00056 0.00200 0.00256 -1.04778 D24 3.10102 0.00007 0.00035 0.00182 0.00218 3.10319 D25 -3.06628 -0.00009 0.00061 0.00196 0.00256 -3.06371 D26 1.15195 -0.00005 0.00072 0.00233 0.00306 1.15501 D27 -0.97987 -0.00009 0.00052 0.00215 0.00267 -0.97720 D28 -3.12869 -0.00013 -0.00135 -0.00392 -0.00527 -3.13395 D29 1.13189 -0.00020 -0.00128 -0.00346 -0.00473 1.12716 D30 -1.07852 -0.00015 -0.00146 -0.00363 -0.00509 -1.08361 D31 -2.48423 -0.00010 0.00030 -0.00260 -0.00231 -2.48654 D32 1.23089 -0.00018 0.00026 -0.00278 -0.00252 1.22837 D33 -0.38086 -0.00005 0.00015 -0.00222 -0.00207 -0.38293 D34 -2.94892 -0.00013 0.00011 -0.00240 -0.00229 -2.95121 D35 1.63265 0.00013 0.00001 -0.00064 -0.00063 1.63202 D36 -0.93541 0.00006 -0.00003 -0.00082 -0.00085 -0.93626 D37 2.89769 0.00002 0.00003 -0.00089 -0.00087 2.89682 D38 0.79445 0.00004 -0.00003 -0.00057 -0.00060 0.79385 D39 -1.30552 0.00003 -0.00001 -0.00079 -0.00080 -1.30632 D40 -0.78685 -0.00005 0.00011 -0.00104 -0.00093 -0.78778 D41 -2.89009 -0.00003 0.00005 -0.00071 -0.00066 -2.89075 D42 1.29312 -0.00005 0.00007 -0.00093 -0.00086 1.29226 D43 -0.44076 0.00001 0.00007 -0.00134 -0.00128 -0.44204 D44 -3.05055 -0.00011 0.00010 -0.00181 -0.00171 -3.05226 D45 1.66595 0.00014 0.00537 0.01282 0.01819 1.68414 Item Value Threshold Converged? Maximum Force 0.000610 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.029329 0.001800 NO RMS Displacement 0.005887 0.001200 NO Predicted change in Energy=-5.595501D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.997595 -1.536617 -1.565425 2 6 0 1.992638 -1.490588 -0.476775 3 1 0 1.698212 -2.464417 -0.088008 4 1 0 3.001719 -1.268946 -0.131819 5 6 0 1.012090 -0.429565 0.011240 6 6 0 -0.376063 -0.685186 -0.625546 7 1 0 -0.513425 -1.767276 -0.647341 8 1 0 -0.303522 -0.362840 -1.675230 9 6 0 -1.588657 -0.105528 0.029052 10 6 0 -2.864798 -0.865768 0.067880 11 1 0 -3.554595 -0.415501 0.782230 12 1 0 -2.695051 -1.902756 0.356652 13 1 0 -3.369762 -0.870633 -0.909483 14 6 0 0.962710 -0.387206 1.530274 15 1 0 0.563936 -1.327014 1.911336 16 1 0 0.304985 0.404210 1.886837 17 1 0 1.964122 -0.244344 1.938618 18 8 0 1.634148 0.764550 -0.513286 19 8 0 0.894434 1.930754 -0.175285 20 1 0 1.352435 2.249526 0.609072 21 8 0 -1.775527 1.243115 -0.018374 22 1 0 -0.913616 1.668281 -0.123248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089635 0.000000 3 H 1.770086 1.089114 0.000000 4 H 1.770632 1.089204 1.769238 0.000000 5 C 2.163945 1.524927 2.149706 2.164175 0.000000 6 C 2.691201 2.506302 2.785180 3.463229 1.548485 7 H 2.683525 2.527054 2.385413 3.587525 2.133166 8 H 2.585527 2.824970 3.307995 3.758691 2.139969 9 C 4.177508 3.872973 4.047414 4.738246 2.620916 10 C 5.173064 4.927650 4.837462 5.883745 3.901761 11 H 6.131492 5.789015 5.705028 6.674512 4.631331 12 H 5.084228 4.779008 4.451286 5.752696 4.004060 13 H 5.448148 5.415433 5.375809 6.431111 4.499210 14 C 3.460562 2.511264 2.733973 2.774451 1.520427 15 H 3.766588 2.787655 2.564692 3.181296 2.148632 16 H 4.306954 3.467722 3.751016 3.761223 2.170954 17 H 3.734890 2.718098 3.017722 2.532415 2.157650 18 O 2.556259 2.283746 3.257483 2.480096 1.444990 19 O 3.895140 3.605902 4.468915 3.831530 2.370599 20 H 4.413565 3.946819 4.777734 3.955845 2.766003 21 O 4.935254 4.677855 5.081093 5.398648 3.251083 22 H 4.563595 4.306942 4.888976 4.894612 2.850858 6 7 8 9 10 6 C 0.000000 7 H 1.090992 0.000000 8 H 1.100457 1.753013 0.000000 9 C 1.494953 2.091659 2.149967 0.000000 10 C 2.589836 2.617864 3.138710 1.485937 0.000000 11 H 3.486779 3.622110 4.075703 2.127974 1.090346 12 H 2.797301 2.405379 3.495611 2.135757 1.089747 13 H 3.012846 3.005220 3.200945 2.153733 1.100113 14 C 2.555125 2.970787 3.446620 2.973631 4.125220 15 H 2.780523 2.810936 3.813865 3.109450 3.920114 16 H 2.821822 3.436162 3.694180 2.701311 3.868976 17 H 3.499391 3.891624 4.268037 4.035833 5.215774 18 O 2.480985 3.322678 2.525012 3.381957 4.820395 19 O 2.942794 3.985013 2.990904 3.217753 4.691640 20 H 3.622778 4.603771 3.845086 3.812181 5.270958 21 O 2.458761 3.324298 2.736981 1.362354 2.375151 22 H 2.465781 3.498268 2.627987 1.904016 3.203911 11 12 13 14 15 11 H 0.000000 12 H 1.769706 0.000000 13 H 1.761590 1.767374 0.000000 14 C 4.578909 4.129588 4.995641 0.000000 15 H 4.366696 3.656435 4.862024 1.089710 0.000000 16 H 4.097370 4.082129 4.790448 1.089072 1.750655 17 H 5.641166 5.192382 6.078999 1.090862 1.770153 18 O 5.476671 5.158806 5.279196 2.439982 3.376210 19 O 5.120117 5.278556 5.154627 2.878634 3.882817 20 H 5.586706 5.804076 5.860080 2.820081 3.887064 21 O 2.560675 3.298890 2.793491 3.543191 3.975227 22 H 3.483792 4.019468 3.618965 3.237246 3.910817 16 17 18 19 20 16 H 0.000000 17 H 1.782144 0.000000 18 O 2.767149 2.671813 0.000000 19 O 2.632514 3.216188 1.421778 0.000000 20 H 2.476898 2.891581 1.882606 0.962599 0.000000 21 O 2.943148 4.475189 3.478483 2.761549 3.345249 22 H 2.668953 4.023779 2.731293 1.827742 2.451351 21 22 21 O 0.000000 22 H 0.966775 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 1.995874 -1.552736 -1.541991 2 6 0 1.980733 -1.504628 -0.453524 3 1 0 1.675323 -2.475513 -0.065870 4 1 0 2.988053 -1.289837 -0.099215 5 6 0 1.003435 -0.435442 0.023057 6 6 0 -0.380360 -0.681945 -0.626678 7 1 0 -0.525553 -1.763025 -0.647849 8 1 0 -0.295275 -0.362117 -1.676190 9 6 0 -1.594879 -0.092074 0.015100 10 6 0 -2.876958 -0.842744 0.042941 11 1 0 -3.570260 -0.386029 0.749764 12 1 0 -2.717733 -1.880420 0.335215 13 1 0 -3.372470 -0.845695 -0.939254 14 6 0 0.939686 -0.389866 1.541463 15 1 0 0.530263 -1.325971 1.920341 16 1 0 0.284452 0.407079 1.890212 17 1 0 1.938138 -0.253676 1.959225 18 8 0 1.639404 0.753037 -0.497576 19 8 0 0.905155 1.925332 -0.168858 20 1 0 1.357910 2.242167 0.619320 21 8 0 -1.771241 1.257829 -0.036567 22 1 0 -0.905216 1.676387 -0.133858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2412783 1.1996581 0.9551640 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 510.9774247406 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 = 510.9628740999 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p010.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000343 0.000305 0.000480 Ang= -0.08 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) = -462.035471228 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -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 0.000001321 0.000001483 0.000049695 2 6 0.000054276 0.000001064 0.000000998 3 1 0.000019325 0.000050569 -0.000017823 4 1 -0.000025721 -0.000024923 -0.000023680 5 6 0.000077927 -0.000042940 0.000119451 6 6 -0.000172049 0.000027631 -0.000073867 7 1 0.000012349 0.000075017 -0.000014614 8 1 -0.000004894 -0.000031431 0.000034618 9 6 -0.000128225 -0.000283969 -0.000084411 10 6 0.000056520 0.000010473 0.000004754 11 1 0.000030081 -0.000019741 -0.000020308 12 1 -0.000020225 0.000026987 -0.000020766 13 1 0.000016179 -0.000001405 0.000056226 14 6 0.000036217 0.000060896 0.000013195 15 1 0.000018062 0.000044616 -0.000043428 16 1 0.000057044 -0.000027109 -0.000009510 17 1 -0.000047311 0.000001785 -0.000017400 18 8 0.000019637 -0.000111564 0.000009164 19 8 -0.000004324 0.000050059 0.000190469 20 1 -0.000091790 -0.000071428 -0.000129051 21 8 0.000173493 0.000100041 0.000065823 22 1 -0.000077892 0.000163892 -0.000089535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283969 RMS 0.000075304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331480 RMS 0.000066535 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= -3.76D-06 DEPred=-5.60D-06 R= 6.72D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 3.3265D-01 7.8474D-02 Trust test= 6.72D-01 RLast= 2.62D-02 DXMaxT set to 1.98D-01 ITU= 1 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00280 0.00380 0.00450 0.00736 0.00823 Eigenvalues --- 0.01032 0.01390 0.01556 0.03777 0.04055 Eigenvalues --- 0.04675 0.05347 0.05530 0.05546 0.05669 Eigenvalues --- 0.05737 0.06493 0.07176 0.07295 0.08518 Eigenvalues --- 0.10137 0.13469 0.15553 0.15854 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16059 0.16098 0.16906 0.17284 0.19779 Eigenvalues --- 0.22282 0.23803 0.24598 0.28202 0.29022 Eigenvalues --- 0.30070 0.32103 0.32559 0.32936 0.33193 Eigenvalues --- 0.33927 0.34091 0.34103 0.34152 0.34194 Eigenvalues --- 0.34240 0.34266 0.34336 0.34845 0.35724 Eigenvalues --- 0.36848 0.51340 0.51548 0.53324 0.64752 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-8.34460915D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74100 0.23317 0.02583 Iteration 1 RMS(Cart)= 0.00224658 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 -0.00005 -0.00006 -0.00004 -0.00011 2.05900 R2 2.05813 -0.00006 -0.00008 -0.00004 -0.00012 2.05801 R3 2.05830 -0.00004 -0.00006 -0.00003 -0.00008 2.05821 R4 2.88169 0.00001 0.00023 -0.00036 -0.00013 2.88157 R5 2.92621 0.00015 0.00018 0.00020 0.00038 2.92659 R6 2.87319 -0.00006 0.00011 -0.00031 -0.00020 2.87299 R7 2.73064 -0.00017 -0.00014 -0.00014 -0.00028 2.73036 R8 2.06168 -0.00008 -0.00007 -0.00009 -0.00016 2.06151 R9 2.07956 -0.00004 -0.00008 0.00000 -0.00008 2.07948 R10 2.82505 -0.00008 0.00022 -0.00045 -0.00023 2.82483 R11 2.80801 -0.00008 0.00014 -0.00042 -0.00028 2.80773 R12 2.57448 0.00025 0.00001 0.00029 0.00030 2.57478 R13 2.06046 -0.00004 -0.00007 -0.00002 -0.00009 2.06037 R14 2.05932 -0.00004 -0.00008 0.00002 -0.00007 2.05925 R15 2.07891 -0.00006 -0.00008 -0.00005 -0.00013 2.07879 R16 2.05925 -0.00006 -0.00007 -0.00007 -0.00014 2.05912 R17 2.05805 -0.00006 -0.00007 -0.00005 -0.00012 2.05792 R18 2.06143 -0.00005 -0.00007 -0.00004 -0.00010 2.06133 R19 2.68677 0.00005 -0.00027 0.00023 -0.00004 2.68673 R20 1.81905 -0.00017 -0.00019 -0.00004 -0.00023 1.81882 R21 1.82694 0.00001 -0.00016 0.00017 0.00002 1.82696 A1 1.89662 0.00000 -0.00005 0.00003 -0.00002 1.89661 A2 1.89737 -0.00001 -0.00003 -0.00001 -0.00004 1.89733 A3 1.93056 0.00000 -0.00002 0.00000 -0.00002 1.93054 A4 1.89584 -0.00001 -0.00008 0.00006 -0.00001 1.89583 A5 1.91142 0.00000 0.00008 -0.00012 -0.00004 1.91138 A6 1.93133 0.00003 0.00008 0.00004 0.00013 1.93146 A7 1.90707 0.00001 0.00009 0.00011 0.00020 1.90727 A8 1.93906 -0.00003 0.00000 0.00001 0.00001 1.93907 A9 1.75382 0.00005 0.00002 0.00003 0.00005 1.75388 A10 1.96746 0.00006 0.00008 0.00017 0.00025 1.96771 A11 1.95310 -0.00005 0.00001 -0.00024 -0.00023 1.95287 A12 1.93224 -0.00005 -0.00021 -0.00009 -0.00031 1.93193 A13 1.85961 -0.00001 -0.00017 -0.00005 -0.00022 1.85939 A14 1.85960 0.00004 0.00029 -0.00017 0.00012 1.85973 A15 2.07495 -0.00006 0.00043 -0.00047 -0.00004 2.07491 A16 1.85436 -0.00002 -0.00012 0.00000 -0.00012 1.85424 A17 1.86628 0.00004 -0.00019 0.00018 -0.00001 1.86627 A18 1.93645 0.00000 -0.00029 0.00052 0.00023 1.93668 A19 2.10559 0.00004 -0.00024 0.00046 0.00022 2.10582 A20 2.07129 -0.00002 0.00023 0.00000 0.00023 2.07152 A21 1.97097 -0.00001 -0.00001 0.00010 0.00009 1.97106 A22 1.92747 -0.00001 0.00007 -0.00016 -0.00009 1.92738 A23 1.93907 0.00002 0.00007 0.00002 0.00009 1.93915 A24 1.95331 0.00001 -0.00018 0.00030 0.00012 1.95343 A25 1.89431 -0.00001 -0.00001 -0.00002 -0.00002 1.89429 A26 1.86868 0.00000 0.00004 -0.00008 -0.00004 1.86863 A27 1.87833 -0.00002 0.00001 -0.00007 -0.00006 1.87827 A28 1.91477 -0.00003 0.00005 -0.00023 -0.00018 1.91459 A29 1.94654 0.00002 0.00007 0.00000 0.00007 1.94661 A30 1.92604 0.00000 0.00000 0.00000 0.00000 1.92605 A31 1.86631 0.00001 0.00002 0.00005 0.00007 1.86638 A32 1.89440 0.00001 -0.00006 0.00014 0.00008 1.89448 A33 1.91419 -0.00002 -0.00008 0.00004 -0.00004 1.91415 A34 1.94719 -0.00029 -0.00003 -0.00037 -0.00040 1.94679 A35 1.79035 -0.00001 0.00044 -0.00036 0.00008 1.79043 A36 1.89319 0.00033 0.00091 0.00042 0.00133 1.89452 D1 0.92759 -0.00004 -0.00007 -0.00034 -0.00040 0.92719 D2 3.10923 0.00003 0.00010 -0.00003 0.00007 3.10930 D3 -1.12866 -0.00001 -0.00013 -0.00012 -0.00025 -1.12890 D4 -1.16236 -0.00003 -0.00005 -0.00030 -0.00034 -1.16270 D5 1.01928 0.00004 0.00012 0.00001 0.00013 1.01941 D6 3.06458 0.00000 -0.00011 -0.00008 -0.00019 3.06439 D7 3.03137 -0.00003 -0.00006 -0.00033 -0.00038 3.03098 D8 -1.07018 0.00004 0.00011 -0.00002 0.00009 -1.07009 D9 0.97512 -0.00001 -0.00012 -0.00011 -0.00023 0.97489 D10 0.66956 0.00001 0.00128 -0.00047 0.00081 0.67037 D11 -1.30486 0.00001 0.00137 -0.00038 0.00099 -1.30387 D12 2.77655 0.00002 0.00117 -0.00058 0.00059 2.77714 D13 -1.49547 -0.00001 0.00116 -0.00068 0.00047 -1.49500 D14 2.81329 -0.00001 0.00124 -0.00059 0.00065 2.81395 D15 0.61152 0.00000 0.00105 -0.00080 0.00025 0.61177 D16 2.59617 0.00005 0.00137 -0.00050 0.00087 2.59704 D17 0.62175 0.00005 0.00145 -0.00041 0.00105 0.62280 D18 -1.58002 0.00006 0.00126 -0.00061 0.00064 -1.57938 D19 -1.13060 -0.00001 -0.00060 -0.00005 -0.00065 -1.13126 D20 3.08812 -0.00002 -0.00070 0.00003 -0.00067 3.08745 D21 0.95591 -0.00001 -0.00065 -0.00002 -0.00067 0.95524 D22 1.01668 0.00003 -0.00043 0.00022 -0.00020 1.01648 D23 -1.04778 0.00002 -0.00053 0.00031 -0.00022 -1.04800 D24 3.10319 0.00003 -0.00048 0.00026 -0.00022 3.10297 D25 -3.06371 -0.00002 -0.00051 -0.00004 -0.00055 -3.06427 D26 1.15501 -0.00003 -0.00061 0.00005 -0.00057 1.15444 D27 -0.97720 -0.00003 -0.00056 -0.00001 -0.00057 -0.97777 D28 -3.13395 0.00002 0.00103 -0.00188 -0.00085 -3.13480 D29 1.12716 -0.00001 0.00091 -0.00192 -0.00101 1.12615 D30 -1.08361 -0.00001 0.00096 -0.00189 -0.00093 -1.08454 D31 -2.48654 0.00004 0.00067 0.00250 0.00317 -2.48337 D32 1.22837 0.00003 0.00072 0.00137 0.00209 1.23046 D33 -0.38293 0.00003 0.00057 0.00227 0.00284 -0.38009 D34 -2.95121 0.00001 0.00062 0.00114 0.00176 -2.94945 D35 1.63202 0.00003 0.00017 0.00265 0.00281 1.63484 D36 -0.93626 0.00001 0.00021 0.00152 0.00173 -0.93452 D37 2.89682 -0.00001 0.00023 -0.00153 -0.00130 2.89552 D38 0.79385 -0.00001 0.00015 -0.00142 -0.00127 0.79258 D39 -1.30632 -0.00002 0.00020 -0.00154 -0.00134 -1.30766 D40 -0.78778 0.00000 0.00027 -0.00051 -0.00024 -0.78802 D41 -2.89075 0.00000 0.00018 -0.00039 -0.00021 -2.89096 D42 1.29226 -0.00001 0.00024 -0.00052 -0.00028 1.29199 D43 -0.44204 0.00009 0.00035 0.00193 0.00227 -0.43977 D44 -3.05226 0.00006 0.00047 0.00077 0.00123 -3.05103 D45 1.68414 -0.00004 -0.00338 -0.00084 -0.00422 1.67991 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.011622 0.001800 NO RMS Displacement 0.002247 0.001200 NO Predicted change in Energy=-1.058708D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.998204 -1.536154 -1.565447 2 6 0 1.992952 -1.490586 -0.476835 3 1 0 1.698358 -2.464508 -0.088600 4 1 0 3.001937 -1.269225 -0.131560 5 6 0 1.012314 -0.429801 0.011306 6 6 0 -0.375803 -0.684602 -0.626371 7 1 0 -0.513597 -1.766552 -0.648128 8 1 0 -0.302522 -0.362539 -1.676044 9 6 0 -1.588319 -0.104447 0.027656 10 6 0 -2.863812 -0.865331 0.069363 11 1 0 -3.552734 -0.414487 0.784122 12 1 0 -2.693113 -1.901808 0.359271 13 1 0 -3.370296 -0.871839 -0.907127 14 6 0 0.962565 -0.387983 1.530238 15 1 0 0.563101 -1.327685 1.910634 16 1 0 0.305318 0.403659 1.886977 17 1 0 1.963912 -0.245936 1.938880 18 8 0 1.634595 0.764480 -0.512177 19 8 0 0.893810 1.930071 -0.174493 20 1 0 1.348233 2.246606 0.612695 21 8 0 -1.775982 1.244181 -0.021588 22 1 0 -0.915110 1.670737 -0.129398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089578 0.000000 3 H 1.769979 1.089052 0.000000 4 H 1.770526 1.089159 1.769143 0.000000 5 C 2.163827 1.524860 2.149574 2.164173 0.000000 6 C 2.691266 2.506585 2.785571 3.463488 1.548685 7 H 2.683972 2.527506 2.385992 3.587918 2.133110 8 H 2.585139 2.824853 3.307834 3.758585 2.140203 9 C 4.177429 3.873163 4.047919 4.738407 2.620956 10 C 5.173182 4.927213 4.836911 5.883070 3.900949 11 H 6.131193 5.788146 5.704226 6.673287 4.630026 12 H 5.083965 4.777801 4.449970 5.751058 4.002258 13 H 5.449357 5.415942 5.375670 6.431545 4.499576 14 C 3.460362 2.511129 2.733859 2.774382 1.520321 15 H 3.766446 2.787655 2.564783 3.181493 2.148356 16 H 4.306735 3.467547 3.750980 3.760956 2.170861 17 H 3.734453 2.717660 3.017160 2.532062 2.157518 18 O 2.556268 2.283636 3.257275 2.480010 1.444844 19 O 3.894760 3.605609 4.468444 3.831649 2.370139 20 H 4.413166 3.945800 4.775876 3.955972 2.763632 21 O 4.935407 4.678789 5.082312 5.399797 3.252367 22 H 4.564404 4.309467 4.892047 4.897615 2.854299 6 7 8 9 10 6 C 0.000000 7 H 1.090906 0.000000 8 H 1.100412 1.752831 0.000000 9 C 1.494833 2.091483 2.149995 0.000000 10 C 2.589768 2.617346 3.139976 1.485788 0.000000 11 H 3.486452 3.621570 4.076640 2.127744 1.090300 12 H 2.796964 2.404878 3.496681 2.135660 1.089711 13 H 3.013448 3.004716 3.203413 2.153637 1.100046 14 C 2.555421 2.970654 3.446931 2.974081 4.123491 15 H 2.780556 2.810542 3.813800 3.109747 3.917624 16 H 2.822261 3.436159 3.694813 2.702056 3.867485 17 H 3.499601 3.891392 4.268254 4.036228 5.213987 18 O 2.480842 3.322549 2.525308 3.381364 4.819765 19 O 2.941534 3.983734 2.990305 3.215756 4.689718 20 H 3.619332 4.600165 3.843300 3.806975 5.265044 21 O 2.458957 3.324256 2.736760 1.362512 2.375223 22 H 2.466872 3.499321 2.627088 1.905034 3.204463 11 12 13 14 15 11 H 0.000000 12 H 1.769624 0.000000 13 H 1.761471 1.767251 0.000000 14 C 4.576606 4.126356 4.994852 0.000000 15 H 4.363835 3.652297 4.859957 1.089639 0.000000 16 H 4.095145 4.079173 4.789994 1.089006 1.750590 17 H 5.638728 5.188926 6.078263 1.090807 1.770098 18 O 5.475284 5.157283 5.280384 2.439519 3.375687 19 O 5.117387 5.275814 5.154614 2.878230 3.882022 20 H 5.579452 5.797072 5.856541 2.816324 3.882864 21 O 2.560703 3.299004 2.793485 3.545668 3.977346 22 H 3.484213 4.020344 3.619046 3.243206 3.916296 16 17 18 19 20 16 H 0.000000 17 H 1.782022 0.000000 18 O 2.766425 2.671530 0.000000 19 O 2.631713 3.216593 1.421758 0.000000 20 H 2.471420 2.889739 1.882561 0.962476 0.000000 21 O 2.946338 4.477800 3.478911 2.760727 3.341840 22 H 2.675948 4.029910 2.732914 1.827971 2.450521 21 22 21 O 0.000000 22 H 0.966785 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 1.997406 -1.549666 -1.543270 2 6 0 1.982160 -1.502740 -0.454810 3 1 0 1.677502 -2.474230 -0.068256 4 1 0 2.989272 -1.287595 -0.100258 5 6 0 1.003957 -0.434938 0.022804 6 6 0 -0.379716 -0.681385 -0.627686 7 1 0 -0.524420 -1.762431 -0.649496 8 1 0 -0.294395 -0.361089 -1.676989 9 6 0 -1.594515 -0.092476 0.014167 10 6 0 -2.875328 -0.844908 0.044681 11 1 0 -3.567994 -0.388676 0.752368 12 1 0 -2.714207 -1.882131 0.337389 13 1 0 -3.372588 -0.849275 -0.936550 14 6 0 0.940125 -0.390945 1.541147 15 1 0 0.530903 -1.327537 1.918832 16 1 0 0.284761 0.405434 1.890736 17 1 0 1.938477 -0.254986 1.959083 18 8 0 1.639010 0.754589 -0.496146 19 8 0 0.902756 1.925434 -0.166834 20 1 0 1.351791 2.239933 0.624253 21 8 0 -1.772820 1.257295 -0.038408 22 1 0 -0.908178 1.678052 -0.138559 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2414399 1.1998477 0.9553175 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 510.9985856121 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 = 510.9840349790 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p010.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000298 -0.000003 -0.000393 Ang= -0.06 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) = -462.035472446 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -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 0.000001748 -0.000001570 0.000011615 2 6 0.000020453 -0.000019292 -0.000006721 3 1 0.000013011 0.000006231 -0.000004240 4 1 -0.000004905 -0.000009885 -0.000007236 5 6 0.000042031 -0.000005708 0.000017231 6 6 -0.000060943 0.000020938 -0.000002638 7 1 0.000002808 0.000012505 -0.000015272 8 1 0.000009808 -0.000003425 0.000027924 9 6 0.000000938 -0.000064675 -0.000080732 10 6 0.000008557 0.000017098 0.000029676 11 1 -0.000005011 -0.000012897 0.000000835 12 1 -0.000005955 0.000009884 -0.000008495 13 1 -0.000000687 0.000003794 0.000015456 14 6 0.000006861 0.000014919 0.000008571 15 1 0.000001332 0.000011036 0.000003003 16 1 0.000007431 -0.000005280 0.000001747 17 1 -0.000014373 -0.000001085 -0.000008480 18 8 0.000001555 -0.000030335 -0.000005650 19 8 0.000013911 0.000052018 0.000059174 20 1 -0.000023173 0.000001464 -0.000036566 21 8 0.000029872 0.000048891 0.000010387 22 1 -0.000045270 -0.000044628 -0.000009587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080732 RMS 0.000024344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073518 RMS 0.000017830 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= -1.22D-06 DEPred=-1.06D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.95D-03 DXNew= 3.3265D-01 2.6845D-02 Trust test= 1.15D+00 RLast= 8.95D-03 DXMaxT set to 1.98D-01 ITU= 1 1 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00279 0.00376 0.00415 0.00682 0.00814 Eigenvalues --- 0.01032 0.01323 0.01576 0.03799 0.03997 Eigenvalues --- 0.04633 0.05347 0.05531 0.05545 0.05669 Eigenvalues --- 0.05737 0.06462 0.07175 0.07295 0.08494 Eigenvalues --- 0.10076 0.13431 0.15586 0.15923 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16057 Eigenvalues --- 0.16090 0.16152 0.17007 0.17262 0.20214 Eigenvalues --- 0.22198 0.23954 0.24639 0.28311 0.28933 Eigenvalues --- 0.29719 0.31938 0.32591 0.32949 0.33059 Eigenvalues --- 0.33840 0.34058 0.34100 0.34156 0.34191 Eigenvalues --- 0.34239 0.34253 0.34312 0.34448 0.36054 Eigenvalues --- 0.36784 0.51114 0.51940 0.53262 0.68007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-7.70367033D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09263 -0.08673 -0.00750 0.00160 Iteration 1 RMS(Cart)= 0.00107821 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05900 -0.00001 -0.00001 -0.00002 -0.00003 2.05897 R2 2.05801 -0.00001 -0.00001 -0.00002 -0.00003 2.05798 R3 2.05821 -0.00001 -0.00001 -0.00001 -0.00002 2.05819 R4 2.88157 0.00004 -0.00002 0.00010 0.00008 2.88165 R5 2.92659 0.00007 0.00003 0.00033 0.00036 2.92695 R6 2.87299 0.00001 -0.00002 0.00000 -0.00002 2.87297 R7 2.73036 0.00001 -0.00002 -0.00004 -0.00006 2.73030 R8 2.06151 -0.00001 -0.00002 -0.00004 -0.00005 2.06146 R9 2.07948 -0.00003 -0.00001 -0.00006 -0.00007 2.07941 R10 2.82483 -0.00002 -0.00003 -0.00017 -0.00019 2.82463 R11 2.80773 -0.00001 -0.00003 -0.00009 -0.00012 2.80761 R12 2.57478 0.00001 0.00003 0.00006 0.00008 2.57486 R13 2.06037 0.00000 -0.00001 0.00002 0.00001 2.06038 R14 2.05925 -0.00001 -0.00001 -0.00002 -0.00003 2.05923 R15 2.07879 -0.00001 -0.00001 -0.00002 -0.00003 2.07875 R16 2.05912 -0.00001 -0.00001 -0.00001 -0.00003 2.05909 R17 2.05792 -0.00001 -0.00001 -0.00001 -0.00002 2.05790 R18 2.06133 -0.00002 -0.00001 -0.00004 -0.00005 2.06128 R19 2.68673 0.00005 0.00000 0.00012 0.00012 2.68685 R20 1.81882 -0.00004 -0.00002 -0.00005 -0.00007 1.81874 R21 1.82696 -0.00006 0.00000 -0.00008 -0.00008 1.82688 A1 1.89661 -0.00001 0.00000 -0.00003 -0.00003 1.89657 A2 1.89733 -0.00001 0.00000 -0.00006 -0.00006 1.89727 A3 1.93054 0.00000 0.00000 0.00002 0.00002 1.93055 A4 1.89583 -0.00001 0.00000 -0.00007 -0.00007 1.89576 A5 1.91138 0.00001 0.00000 0.00005 0.00004 1.91142 A6 1.93146 0.00001 0.00001 0.00009 0.00010 1.93156 A7 1.90727 -0.00001 0.00001 0.00011 0.00012 1.90739 A8 1.93907 0.00000 0.00000 0.00009 0.00009 1.93916 A9 1.75388 0.00001 0.00001 0.00013 0.00014 1.75402 A10 1.96771 0.00001 0.00002 0.00006 0.00008 1.96779 A11 1.95287 0.00000 -0.00002 -0.00021 -0.00024 1.95264 A12 1.93193 -0.00002 -0.00002 -0.00017 -0.00019 1.93174 A13 1.85939 -0.00001 -0.00002 0.00014 0.00012 1.85951 A14 1.85973 -0.00001 0.00001 -0.00025 -0.00025 1.85948 A15 2.07491 0.00002 -0.00001 -0.00012 -0.00013 2.07478 A16 1.85424 0.00000 -0.00001 -0.00005 -0.00006 1.85418 A17 1.86627 0.00000 0.00000 0.00019 0.00019 1.86646 A18 1.93668 0.00000 0.00003 0.00011 0.00013 1.93682 A19 2.10582 0.00007 0.00002 0.00065 0.00068 2.10650 A20 2.07152 -0.00003 0.00002 -0.00002 -0.00001 2.07151 A21 1.97106 -0.00003 0.00001 0.00014 0.00015 1.97121 A22 1.92738 0.00001 -0.00001 0.00009 0.00008 1.92746 A23 1.93915 0.00000 0.00001 0.00001 0.00002 1.93918 A24 1.95343 0.00000 0.00001 0.00010 0.00011 1.95355 A25 1.89429 -0.00001 0.00000 -0.00007 -0.00007 1.89422 A26 1.86863 -0.00001 0.00000 -0.00010 -0.00010 1.86853 A27 1.87827 0.00000 -0.00001 -0.00005 -0.00005 1.87822 A28 1.91459 0.00001 -0.00002 0.00005 0.00003 1.91462 A29 1.94661 0.00001 0.00001 0.00002 0.00003 1.94664 A30 1.92605 -0.00001 0.00000 -0.00005 -0.00005 1.92600 A31 1.86638 -0.00001 0.00000 -0.00002 -0.00001 1.86636 A32 1.89448 0.00000 0.00001 0.00002 0.00003 1.89451 A33 1.91415 0.00000 0.00000 -0.00003 -0.00003 1.91412 A34 1.94679 0.00004 -0.00002 -0.00001 -0.00003 1.94675 A35 1.79043 0.00002 0.00001 0.00013 0.00014 1.79057 A36 1.89452 -0.00004 0.00012 -0.00025 -0.00014 1.89438 D1 0.92719 0.00000 -0.00003 -0.00049 -0.00052 0.92667 D2 3.10930 0.00001 0.00000 -0.00027 -0.00027 3.10903 D3 -1.12890 -0.00001 -0.00002 -0.00036 -0.00038 -1.12928 D4 -1.16270 0.00000 -0.00003 -0.00049 -0.00052 -1.16322 D5 1.01941 0.00001 0.00001 -0.00027 -0.00026 1.01915 D6 3.06439 -0.00001 -0.00001 -0.00036 -0.00037 3.06402 D7 3.03098 0.00000 -0.00003 -0.00050 -0.00053 3.03046 D8 -1.07009 0.00001 0.00001 -0.00027 -0.00027 -1.07036 D9 0.97489 -0.00001 -0.00001 -0.00036 -0.00038 0.97451 D10 0.67037 -0.00001 0.00006 -0.00130 -0.00123 0.66913 D11 -1.30387 0.00000 0.00008 -0.00119 -0.00111 -1.30498 D12 2.77714 0.00000 0.00004 -0.00101 -0.00097 2.77617 D13 -1.49500 -0.00001 0.00004 -0.00154 -0.00150 -1.49650 D14 2.81395 0.00000 0.00006 -0.00143 -0.00137 2.81257 D15 0.61177 -0.00001 0.00002 -0.00126 -0.00124 0.61054 D16 2.59704 0.00000 0.00007 -0.00118 -0.00112 2.59592 D17 0.62280 0.00001 0.00008 -0.00107 -0.00099 0.62180 D18 -1.57938 0.00000 0.00005 -0.00090 -0.00086 -1.58023 D19 -1.13126 0.00000 -0.00003 -0.00042 -0.00046 -1.13171 D20 3.08745 0.00000 -0.00003 -0.00045 -0.00048 3.08697 D21 0.95524 0.00000 -0.00003 -0.00039 -0.00043 0.95481 D22 1.01648 0.00000 0.00000 -0.00017 -0.00017 1.01632 D23 -1.04800 0.00000 0.00000 -0.00019 -0.00019 -1.04818 D24 3.10297 0.00000 0.00000 -0.00014 -0.00014 3.10284 D25 -3.06427 0.00000 -0.00003 -0.00054 -0.00057 -3.06483 D26 1.15444 0.00000 -0.00002 -0.00057 -0.00059 1.15385 D27 -0.97777 0.00000 -0.00003 -0.00051 -0.00054 -0.97831 D28 -3.13480 0.00001 -0.00013 -0.00011 -0.00024 -3.13504 D29 1.12615 0.00001 -0.00014 -0.00022 -0.00036 1.12579 D30 -1.08454 0.00001 -0.00014 0.00000 -0.00014 -1.08468 D31 -2.48337 0.00001 0.00028 0.00151 0.00180 -2.48157 D32 1.23046 0.00000 0.00018 -0.00002 0.00016 1.23062 D33 -0.38009 0.00002 0.00025 0.00177 0.00202 -0.37806 D34 -2.94945 0.00000 0.00015 0.00024 0.00039 -2.94906 D35 1.63484 0.00001 0.00026 0.00188 0.00213 1.63697 D36 -0.93452 0.00000 0.00016 0.00034 0.00050 -0.93403 D37 2.89552 -0.00001 -0.00013 -0.00169 -0.00181 2.89371 D38 0.79258 -0.00001 -0.00012 -0.00167 -0.00179 0.79079 D39 -1.30766 -0.00001 -0.00013 -0.00168 -0.00181 -1.30947 D40 -0.78802 0.00000 -0.00003 -0.00030 -0.00032 -0.78834 D41 -2.89096 0.00000 -0.00002 -0.00028 -0.00030 -2.89126 D42 1.29199 0.00000 -0.00003 -0.00030 -0.00032 1.29166 D43 -0.43977 0.00003 0.00020 0.00143 0.00163 -0.43814 D44 -3.05103 -0.00001 0.00011 -0.00016 -0.00006 -3.05108 D45 1.67991 0.00001 -0.00020 0.00112 0.00092 1.68083 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004468 0.001800 NO RMS Displacement 0.001078 0.001200 YES Predicted change in Energy=-1.744504D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.998586 -1.536804 -1.564989 2 6 0 1.993048 -1.490942 -0.476407 3 1 0 1.698287 -2.464736 -0.088028 4 1 0 3.001994 -1.269691 -0.130987 5 6 0 1.012374 -0.429895 0.011223 6 6 0 -0.375658 -0.684141 -0.627320 7 1 0 -0.513411 -1.766038 -0.650492 8 1 0 -0.301767 -0.360856 -1.676534 9 6 0 -1.588248 -0.104620 0.026901 10 6 0 -2.863540 -0.865639 0.069991 11 1 0 -3.551405 -0.415568 0.786260 12 1 0 -2.692293 -1.902344 0.358702 13 1 0 -3.371695 -0.871387 -0.905615 14 6 0 0.961873 -0.387835 1.530113 15 1 0 0.561612 -1.327200 1.910460 16 1 0 0.304989 0.404280 1.886432 17 1 0 1.963094 -0.246357 1.939188 18 8 0 1.635036 0.764322 -0.511868 19 8 0 0.893978 1.929970 -0.174715 20 1 0 1.348272 2.247096 0.612262 21 8 0 -1.775937 1.244090 -0.021231 22 1 0 -0.915181 1.670546 -0.129971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089562 0.000000 3 H 1.769930 1.089036 0.000000 4 H 1.770463 1.089146 1.769077 0.000000 5 C 2.163864 1.524902 2.149630 2.164271 0.000000 6 C 2.691337 2.506885 2.786145 3.463777 1.548874 7 H 2.683092 2.527512 2.386662 3.588080 2.133346 8 H 2.585908 2.825522 3.309061 3.758927 2.140153 9 C 4.177397 3.873098 4.047798 4.738422 2.620932 10 C 5.173383 4.927068 4.836563 5.882868 3.900773 11 H 6.130901 5.787202 5.702871 6.672174 4.629143 12 H 5.083164 4.776932 4.448938 5.750214 4.001676 13 H 5.451373 5.417428 5.376981 6.432931 4.500618 14 C 3.460427 2.511232 2.733899 2.774710 1.520311 15 H 3.766640 2.788002 2.565146 3.182182 2.148359 16 H 4.306784 3.467624 3.751137 3.761116 2.170864 17 H 3.734404 2.717534 3.016776 2.532223 2.157453 18 O 2.556641 2.283778 3.257370 2.480091 1.444813 19 O 3.895066 3.605774 4.468542 3.831902 2.370137 20 H 4.413755 3.946373 4.776430 3.956641 2.764119 21 O 4.935948 4.678977 5.082331 5.399978 3.252377 22 H 4.564691 4.309619 4.892089 4.897882 2.854339 6 7 8 9 10 6 C 0.000000 7 H 1.090878 0.000000 8 H 1.100375 1.752739 0.000000 9 C 1.494732 2.091518 2.149972 0.000000 10 C 2.590123 2.617808 3.141311 1.485724 0.000000 11 H 3.486503 3.621800 4.077805 2.127745 1.090305 12 H 2.796973 2.405115 3.497569 2.135608 1.089695 13 H 3.014754 3.005873 3.206153 2.153648 1.100028 14 C 2.555641 2.971690 3.446752 2.973714 4.122382 15 H 2.780707 2.811891 3.813892 3.108761 3.915613 16 H 2.822568 3.437448 3.694363 2.702070 3.866747 17 H 3.499769 3.892165 4.268038 4.035958 5.212849 18 O 2.480779 3.322313 2.524614 3.381551 4.820012 19 O 2.941157 3.983413 2.988837 3.215843 4.689803 20 H 3.619482 4.600615 3.842217 3.807409 5.265220 21 O 2.458901 3.324276 2.736614 1.362557 2.375323 22 H 2.466371 3.498924 2.625781 1.904952 3.204422 11 12 13 14 15 11 H 0.000000 12 H 1.769572 0.000000 13 H 1.761394 1.767189 0.000000 14 C 4.574250 4.125394 4.994637 0.000000 15 H 4.360253 3.650568 4.858904 1.089624 0.000000 16 H 4.093202 4.078993 4.789661 1.088993 1.750559 17 H 5.636272 5.187761 6.078119 1.090780 1.770084 18 O 5.475075 5.157013 5.281849 2.439323 3.375556 19 O 5.117269 5.275652 5.155364 2.878066 3.881698 20 H 5.579147 5.797268 5.857215 2.816845 3.883265 21 O 2.561013 3.299107 2.793531 3.544778 3.975814 22 H 3.484397 4.020258 3.619047 3.242860 3.915451 16 17 18 19 20 16 H 0.000000 17 H 1.781971 0.000000 18 O 2.765953 2.671473 0.000000 19 O 2.631153 3.216830 1.421821 0.000000 20 H 2.471421 2.890683 1.882690 0.962437 0.000000 21 O 2.945287 4.477167 3.479316 2.760875 3.341859 22 H 2.675467 4.029938 2.733257 1.828211 2.450824 21 22 21 O 0.000000 22 H 0.966742 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 1.997826 -1.550297 -1.542620 2 6 0 1.982172 -1.503116 -0.454192 3 1 0 1.677256 -2.474479 -0.067569 4 1 0 2.989212 -1.288143 -0.099371 5 6 0 1.003935 -0.435025 0.022837 6 6 0 -0.379578 -0.680827 -0.628689 7 1 0 -0.524275 -1.761816 -0.651972 8 1 0 -0.293505 -0.359276 -1.677507 9 6 0 -1.594504 -0.092519 0.013239 10 6 0 -2.875169 -0.845027 0.044960 11 1 0 -3.566858 -0.389566 0.754105 12 1 0 -2.713573 -1.882501 0.336455 13 1 0 -3.373989 -0.848560 -0.935461 14 6 0 0.939178 -0.390841 1.541125 15 1 0 0.529073 -1.327086 1.918669 16 1 0 0.284182 0.406026 1.890252 17 1 0 1.937354 -0.255512 1.959615 18 8 0 1.639482 0.754425 -0.495597 19 8 0 0.902977 1.925351 -0.166859 20 1 0 1.351812 2.240390 0.624079 21 8 0 -1.772774 1.257346 -0.038193 22 1 0 -0.908207 1.677965 -0.139159 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2413957 1.1998855 0.9553380 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 510.9976887586 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 = 510.9831381712 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p010.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000073 0.000029 Ang= -0.01 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) = -462.035472666 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -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 -0.000002182 0.000001479 -0.000001174 2 6 -0.000002100 0.000006312 -0.000008952 3 1 -0.000001228 -0.000000471 0.000002996 4 1 -0.000001580 0.000002552 0.000002879 5 6 -0.000009346 0.000010209 0.000024247 6 6 -0.000001283 0.000007422 0.000008415 7 1 -0.000001267 -0.000003985 -0.000003665 8 1 0.000005789 0.000001608 0.000005030 9 6 0.000007936 -0.000016843 -0.000026806 10 6 0.000001043 0.000004200 0.000014720 11 1 -0.000001707 -0.000004888 0.000005283 12 1 0.000001166 0.000001134 -0.000004667 13 1 -0.000004488 0.000005716 0.000001043 14 6 -0.000002773 -0.000014233 0.000002414 15 1 -0.000000326 -0.000000282 0.000008494 16 1 0.000001370 -0.000002087 -0.000002124 17 1 0.000000757 0.000000468 -0.000001093 18 8 0.000024593 0.000011932 -0.000011767 19 8 -0.000003569 0.000014498 -0.000004867 20 1 0.000004628 -0.000009639 -0.000005841 21 8 0.000003212 -0.000000760 -0.000009533 22 1 -0.000018646 -0.000014342 0.000004965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026806 RMS 0.000008577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032704 RMS 0.000008809 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= -2.20D-07 DEPred=-1.74D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 6.53D-03 DXMaxT set to 1.98D-01 ITU= 0 1 1 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00257 0.00297 0.00390 0.00599 0.00798 Eigenvalues --- 0.01030 0.01313 0.01592 0.03796 0.04127 Eigenvalues --- 0.04677 0.05379 0.05530 0.05542 0.05670 Eigenvalues --- 0.05738 0.06907 0.07175 0.07295 0.08518 Eigenvalues --- 0.10087 0.13384 0.15696 0.15879 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16044 0.16071 Eigenvalues --- 0.16085 0.16459 0.17225 0.17268 0.20058 Eigenvalues --- 0.21792 0.23363 0.24644 0.28609 0.29255 Eigenvalues --- 0.29957 0.32075 0.32705 0.32950 0.33083 Eigenvalues --- 0.33961 0.34077 0.34106 0.34136 0.34197 Eigenvalues --- 0.34240 0.34269 0.34385 0.34688 0.36290 Eigenvalues --- 0.37395 0.50956 0.51751 0.53532 0.70074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.07090633D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38766 -0.30511 -0.04237 -0.03555 -0.00464 Iteration 1 RMS(Cart)= 0.00104050 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05897 0.00000 -0.00001 0.00001 0.00000 2.05897 R2 2.05798 0.00000 -0.00001 0.00001 0.00000 2.05798 R3 2.05819 0.00000 -0.00001 0.00000 -0.00001 2.05818 R4 2.88165 -0.00001 -0.00002 -0.00003 -0.00005 2.88160 R5 2.92695 0.00001 0.00014 0.00007 0.00021 2.92716 R6 2.87297 0.00001 -0.00004 0.00004 0.00000 2.87297 R7 2.73030 0.00003 -0.00002 0.00007 0.00004 2.73034 R8 2.06146 0.00000 -0.00002 0.00001 -0.00001 2.06145 R9 2.07941 0.00000 -0.00002 -0.00001 -0.00003 2.07938 R10 2.82463 -0.00001 -0.00013 -0.00006 -0.00018 2.82445 R11 2.80761 0.00000 -0.00009 -0.00001 -0.00010 2.80751 R12 2.57486 -0.00001 0.00006 0.00000 0.00005 2.57491 R13 2.06038 0.00000 0.00001 0.00002 0.00002 2.06040 R14 2.05923 0.00000 0.00000 -0.00001 -0.00001 2.05921 R15 2.07875 0.00000 -0.00001 0.00001 0.00000 2.07875 R16 2.05909 0.00000 -0.00001 0.00002 0.00000 2.05910 R17 2.05790 0.00000 -0.00001 -0.00001 -0.00002 2.05788 R18 2.06128 0.00000 -0.00002 0.00000 -0.00001 2.06126 R19 2.68685 0.00000 0.00009 -0.00002 0.00007 2.68692 R20 1.81874 -0.00001 -0.00002 -0.00001 -0.00003 1.81872 R21 1.82688 -0.00002 0.00000 -0.00005 -0.00005 1.82683 A1 1.89657 0.00000 -0.00001 0.00002 0.00001 1.89658 A2 1.89727 0.00000 -0.00002 0.00004 0.00001 1.89728 A3 1.93055 0.00000 0.00001 0.00000 0.00000 1.93056 A4 1.89576 0.00000 -0.00002 0.00000 -0.00001 1.89575 A5 1.91142 0.00000 0.00000 -0.00003 -0.00003 1.91139 A6 1.93156 0.00000 0.00004 -0.00002 0.00002 1.93157 A7 1.90739 -0.00001 0.00005 -0.00013 -0.00008 1.90731 A8 1.93916 0.00000 0.00004 -0.00004 0.00000 1.93916 A9 1.75402 -0.00001 0.00005 -0.00010 -0.00004 1.75398 A10 1.96779 0.00000 0.00004 0.00008 0.00012 1.96791 A11 1.95264 0.00001 -0.00011 0.00001 -0.00010 1.95253 A12 1.93174 0.00001 -0.00007 0.00016 0.00009 1.93183 A13 1.85951 -0.00001 0.00006 0.00003 0.00008 1.85959 A14 1.85948 -0.00001 -0.00013 -0.00006 -0.00019 1.85929 A15 2.07478 0.00002 -0.00012 -0.00001 -0.00013 2.07465 A16 1.85418 0.00000 -0.00001 -0.00001 -0.00003 1.85415 A17 1.86646 -0.00001 0.00010 0.00001 0.00011 1.86657 A18 1.93682 0.00000 0.00012 0.00004 0.00016 1.93697 A19 2.10650 0.00003 0.00032 0.00027 0.00059 2.10708 A20 2.07151 0.00000 -0.00002 0.00000 -0.00002 2.07150 A21 1.97121 -0.00002 0.00007 -0.00002 0.00005 1.97126 A22 1.92746 0.00000 0.00001 0.00002 0.00003 1.92749 A23 1.93918 0.00000 0.00000 0.00000 0.00000 1.93918 A24 1.95355 0.00000 0.00008 0.00001 0.00010 1.95364 A25 1.89422 0.00000 -0.00003 -0.00002 -0.00004 1.89417 A26 1.86853 0.00000 -0.00005 -0.00003 -0.00008 1.86845 A27 1.87822 0.00000 -0.00003 0.00002 -0.00001 1.87821 A28 1.91462 0.00001 -0.00001 0.00011 0.00010 1.91472 A29 1.94664 0.00000 0.00001 -0.00002 -0.00002 1.94662 A30 1.92600 0.00000 -0.00002 -0.00003 -0.00005 1.92594 A31 1.86636 0.00000 0.00000 -0.00001 -0.00002 1.86635 A32 1.89451 0.00000 0.00003 -0.00001 0.00001 1.89452 A33 1.91412 0.00000 0.00000 -0.00002 -0.00002 1.91410 A34 1.94675 0.00003 -0.00005 -0.00002 -0.00007 1.94668 A35 1.79057 -0.00002 -0.00001 -0.00018 -0.00020 1.79038 A36 1.89438 -0.00001 -0.00009 0.00003 -0.00006 1.89432 D1 0.92667 0.00000 -0.00023 -0.00009 -0.00032 0.92635 D2 3.10903 0.00000 -0.00011 -0.00011 -0.00023 3.10881 D3 -1.12928 0.00000 -0.00015 0.00000 -0.00015 -1.12942 D4 -1.16322 0.00000 -0.00022 -0.00009 -0.00031 -1.16353 D5 1.01915 0.00000 -0.00011 -0.00011 -0.00022 1.01893 D6 3.06402 0.00000 -0.00014 0.00000 -0.00014 3.06388 D7 3.03046 0.00000 -0.00023 -0.00006 -0.00028 3.03018 D8 -1.07036 0.00000 -0.00011 -0.00008 -0.00019 -1.07055 D9 0.97451 0.00000 -0.00015 0.00003 -0.00011 0.97440 D10 0.66913 0.00000 -0.00061 -0.00035 -0.00096 0.66817 D11 -1.30498 0.00000 -0.00056 -0.00032 -0.00089 -1.30587 D12 2.77617 0.00000 -0.00051 -0.00032 -0.00083 2.77534 D13 -1.49650 0.00000 -0.00073 -0.00026 -0.00098 -1.49748 D14 2.81257 0.00001 -0.00068 -0.00023 -0.00091 2.81166 D15 0.61054 0.00000 -0.00063 -0.00022 -0.00085 0.60969 D16 2.59592 -0.00001 -0.00058 -0.00053 -0.00111 2.59481 D17 0.62180 -0.00001 -0.00053 -0.00050 -0.00103 0.62077 D18 -1.58023 -0.00002 -0.00048 -0.00050 -0.00098 -1.58121 D19 -1.13171 0.00000 -0.00014 -0.00008 -0.00022 -1.13193 D20 3.08697 0.00000 -0.00014 -0.00012 -0.00025 3.08672 D21 0.95481 0.00000 -0.00012 -0.00005 -0.00017 0.95464 D22 1.01632 -0.00001 -0.00002 -0.00022 -0.00024 1.01608 D23 -1.04818 -0.00001 -0.00001 -0.00026 -0.00027 -1.04846 D24 3.10284 -0.00001 0.00000 -0.00019 -0.00019 3.10264 D25 -3.06483 0.00001 -0.00019 -0.00003 -0.00022 -3.06505 D26 1.15385 0.00001 -0.00019 -0.00007 -0.00025 1.15360 D27 -0.97831 0.00001 -0.00017 0.00000 -0.00017 -0.97849 D28 -3.13504 0.00000 -0.00031 -0.00050 -0.00082 -3.13585 D29 1.12579 0.00001 -0.00036 -0.00031 -0.00066 1.12513 D30 -1.08468 0.00000 -0.00027 -0.00053 -0.00081 -1.08548 D31 -2.48157 0.00001 0.00085 0.00084 0.00169 -2.47988 D32 1.23062 0.00001 0.00012 0.00035 0.00047 1.23110 D33 -0.37806 0.00000 0.00093 0.00088 0.00181 -0.37626 D34 -2.94906 0.00000 0.00020 0.00039 0.00059 -2.94847 D35 1.63697 0.00000 0.00103 0.00089 0.00192 1.63889 D36 -0.93403 0.00000 0.00030 0.00040 0.00071 -0.93332 D37 2.89371 -0.00001 -0.00085 -0.00117 -0.00201 2.89169 D38 0.79079 -0.00001 -0.00082 -0.00116 -0.00198 0.78880 D39 -1.30947 -0.00001 -0.00085 -0.00119 -0.00203 -1.31151 D40 -0.78834 0.00000 -0.00019 -0.00071 -0.00090 -0.78924 D41 -2.89126 0.00000 -0.00016 -0.00070 -0.00086 -2.89213 D42 1.29166 0.00000 -0.00019 -0.00073 -0.00091 1.29075 D43 -0.43814 0.00001 0.00077 0.00038 0.00114 -0.43699 D44 -3.05108 -0.00001 0.00001 -0.00016 -0.00015 -3.05124 D45 1.68083 0.00000 0.00050 -0.00005 0.00045 1.68129 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004140 0.001800 NO RMS Displacement 0.001040 0.001200 YES Predicted change in Energy=-7.577862D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.998795 -1.537080 -1.564566 2 6 0 1.992961 -1.491146 -0.475989 3 1 0 1.697819 -2.464830 -0.087620 4 1 0 3.001865 -1.270158 -0.130284 5 6 0 1.012431 -0.429844 0.011294 6 6 0 -0.375425 -0.683628 -0.628081 7 1 0 -0.513133 -1.765500 -0.652411 8 1 0 -0.300941 -0.359326 -1.676923 9 6 0 -1.588124 -0.104699 0.026240 10 6 0 -2.863183 -0.865935 0.070581 11 1 0 -3.549984 -0.416761 0.788451 12 1 0 -2.691315 -1.902909 0.357927 13 1 0 -3.373008 -0.870753 -0.904157 14 6 0 0.961284 -0.387898 1.530167 15 1 0 0.560357 -1.327048 1.910352 16 1 0 0.304700 0.404558 1.886251 17 1 0 1.962411 -0.246952 1.939639 18 8 0 1.635699 0.764190 -0.511551 19 8 0 0.894238 1.929953 -0.175525 20 1 0 1.348069 2.247416 0.611566 21 8 0 -1.776049 1.244029 -0.021260 22 1 0 -0.915457 1.670572 -0.130727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089561 0.000000 3 H 1.769936 1.089036 0.000000 4 H 1.770468 1.089144 1.769066 0.000000 5 C 2.163844 1.524876 2.149583 2.164259 0.000000 6 C 2.691154 2.506885 2.786238 3.463800 1.548984 7 H 2.682161 2.527233 2.386705 3.587923 2.133502 8 H 2.586216 2.825817 3.309693 3.759020 2.140092 9 C 4.177124 3.872808 4.047295 4.738227 2.620845 10 C 5.173294 4.926638 4.835724 5.882391 3.900522 11 H 6.130315 5.785962 5.701010 6.670764 4.628151 12 H 5.082022 4.775711 4.447332 5.749002 4.000977 13 H 5.453110 5.418657 5.377834 6.434082 4.501615 14 C 3.460407 2.511210 2.733745 2.774788 1.520313 15 H 3.766732 2.788172 2.565201 3.182513 2.148433 16 H 4.306745 3.467578 3.751044 3.761088 2.170846 17 H 3.734328 2.717390 3.016416 2.532192 2.157411 18 O 2.556663 2.283735 3.257322 2.479990 1.444835 19 O 3.894843 3.605744 4.468511 3.832082 2.370130 20 H 4.413775 3.946582 4.776657 3.957109 2.764182 21 O 4.936174 4.679039 5.082105 5.400138 3.252466 22 H 4.564843 4.309822 4.892097 4.898296 2.854588 6 7 8 9 10 6 C 0.000000 7 H 1.090873 0.000000 8 H 1.100358 1.752706 0.000000 9 C 1.494634 2.091515 2.149986 0.000000 10 C 2.590425 2.618142 3.142532 1.485672 0.000000 11 H 3.486489 3.621829 4.078927 2.127732 1.090317 12 H 2.796820 2.405024 3.498164 2.135558 1.089689 13 H 3.016080 3.007130 3.208789 2.153669 1.100027 14 C 2.555833 2.972430 3.446658 2.973463 4.121342 15 H 2.780884 2.812894 3.814034 3.108051 3.913823 16 H 2.822868 3.438431 3.694120 2.702178 3.866044 17 H 3.499906 3.892689 4.267892 4.035793 5.211801 18 O 2.480802 3.322146 2.524075 3.381896 4.820386 19 O 2.940690 3.983026 2.987214 3.215998 4.689965 20 H 3.619140 4.600566 3.840771 3.807398 5.265004 21 O 2.458829 3.324241 2.736405 1.362586 2.375341 22 H 2.466019 3.498658 2.624659 1.904916 3.204376 11 12 13 14 15 11 H 0.000000 12 H 1.769548 0.000000 13 H 1.761349 1.767175 0.000000 14 C 4.571928 4.124426 4.994515 0.000000 15 H 4.356856 3.648974 4.858089 1.089626 0.000000 16 H 4.091250 4.078761 4.789398 1.088983 1.750542 17 H 5.633877 5.186634 6.078075 1.090773 1.770090 18 O 5.475031 5.156788 5.283401 2.439417 3.375685 19 O 5.117366 5.275567 5.155993 2.878596 3.882063 20 H 5.578535 5.797082 5.857386 2.817501 3.883829 21 O 2.561387 3.299199 2.793223 3.544447 3.974966 22 H 3.484621 4.020227 3.618851 3.243151 3.915323 16 17 18 19 20 16 H 0.000000 17 H 1.781942 0.000000 18 O 2.765926 2.671606 0.000000 19 O 2.631598 3.217736 1.421858 0.000000 20 H 2.471754 2.891897 1.882573 0.962423 0.000000 21 O 2.944967 4.477078 3.480037 2.761291 3.341761 22 H 2.675776 4.030563 2.734036 1.828739 2.450979 21 22 21 O 0.000000 22 H 0.966716 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 1.997983 -1.550087 -1.542540 2 6 0 1.981936 -1.503251 -0.454104 3 1 0 1.676537 -2.474630 -0.067898 4 1 0 2.988910 -1.288747 -0.098821 5 6 0 1.003875 -0.435025 0.022902 6 6 0 -0.379407 -0.680021 -0.629677 7 1 0 -0.524118 -1.760967 -0.654550 8 1 0 -0.292618 -0.357057 -1.677986 9 6 0 -1.594466 -0.092471 0.012465 10 6 0 -2.874965 -0.845122 0.045029 11 1 0 -3.565648 -0.390793 0.755897 12 1 0 -2.712834 -1.882995 0.334778 13 1 0 -3.375368 -0.847301 -0.934590 14 6 0 0.938334 -0.391533 1.541179 15 1 0 0.527468 -1.327677 1.918153 16 1 0 0.283664 0.405581 1.890320 17 1 0 1.936378 -0.256966 1.960209 18 8 0 1.640153 0.754397 -0.494761 19 8 0 0.903306 1.925362 -0.166769 20 1 0 1.351626 2.240404 0.624442 21 8 0 -1.772883 1.257446 -0.037832 22 1 0 -0.908435 1.678133 -0.139284 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2412771 1.1998962 0.9553514 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 510.9936833996 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 = 510.9791327606 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p010.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000152 0.000066 0.000041 Ang= -0.02 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) = -462.035472736 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -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 -0.000001240 0.000001762 -0.000001310 2 6 0.000004826 -0.000005971 -0.000006066 3 1 0.000000415 -0.000002396 0.000002293 4 1 0.000001954 0.000002709 0.000002733 5 6 -0.000017538 -0.000003799 -0.000011471 6 6 0.000027948 0.000001124 0.000012133 7 1 0.000000758 -0.000004338 0.000003447 8 1 -0.000002518 0.000003121 -0.000003447 9 6 0.000003186 0.000025432 0.000003655 10 6 -0.000007929 -0.000010727 0.000003767 11 1 -0.000000449 -0.000002076 0.000005001 12 1 0.000003351 -0.000000999 -0.000002218 13 1 -0.000001426 0.000006806 -0.000001686 14 6 -0.000002376 0.000000538 -0.000009056 15 1 0.000000095 -0.000001074 -0.000000419 16 1 -0.000004377 0.000006441 0.000000518 17 1 0.000003422 0.000001372 0.000002048 18 8 -0.000006224 0.000002747 0.000002933 19 8 0.000005166 -0.000006668 -0.000002952 20 1 -0.000000664 0.000008172 0.000005977 21 8 -0.000005757 -0.000018724 -0.000016537 22 1 -0.000000622 -0.000003451 0.000010657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027948 RMS 0.000007511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021215 RMS 0.000004724 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= -6.98D-08 DEPred=-7.58D-08 R= 9.22D-01 Trust test= 9.22D-01 RLast= 6.20D-03 DXMaxT set to 1.98D-01 ITU= 0 0 1 1 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00216 0.00289 0.00390 0.00589 0.00811 Eigenvalues --- 0.01030 0.01363 0.01672 0.03864 0.04053 Eigenvalues --- 0.04686 0.05376 0.05530 0.05540 0.05669 Eigenvalues --- 0.05738 0.07116 0.07172 0.07300 0.08509 Eigenvalues --- 0.10125 0.13471 0.15646 0.15966 0.15994 Eigenvalues --- 0.16000 0.16000 0.16011 0.16050 0.16091 Eigenvalues --- 0.16167 0.16737 0.17173 0.17373 0.20082 Eigenvalues --- 0.21762 0.23316 0.25068 0.28863 0.29575 Eigenvalues --- 0.30007 0.32124 0.32736 0.32962 0.33233 Eigenvalues --- 0.34031 0.34090 0.34120 0.34146 0.34201 Eigenvalues --- 0.34249 0.34268 0.34406 0.34990 0.36524 Eigenvalues --- 0.37277 0.51409 0.51924 0.53683 0.67393 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.71110931D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00349 0.10619 -0.14233 0.03234 0.00031 Iteration 1 RMS(Cart)= 0.00033928 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05897 0.00000 0.00000 0.00000 0.00000 2.05897 R2 2.05798 0.00000 0.00000 0.00001 0.00001 2.05799 R3 2.05818 0.00000 0.00000 0.00000 0.00000 2.05819 R4 2.88160 0.00001 0.00001 0.00001 0.00002 2.88162 R5 2.92716 -0.00002 0.00003 -0.00006 -0.00004 2.92712 R6 2.87297 -0.00001 0.00000 -0.00003 -0.00003 2.87294 R7 2.73034 0.00000 0.00000 -0.00001 0.00000 2.73034 R8 2.06145 0.00000 0.00000 0.00000 0.00000 2.06146 R9 2.07938 0.00000 -0.00001 0.00001 0.00000 2.07938 R10 2.82445 0.00001 -0.00001 0.00000 -0.00002 2.82443 R11 2.80751 0.00001 0.00000 0.00000 0.00000 2.80751 R12 2.57491 -0.00002 0.00000 -0.00001 -0.00001 2.57490 R13 2.06040 0.00000 0.00000 0.00001 0.00001 2.06041 R14 2.05921 0.00000 0.00000 0.00000 -0.00001 2.05921 R15 2.07875 0.00000 0.00000 0.00000 0.00000 2.07875 R16 2.05910 0.00000 0.00000 0.00000 0.00000 2.05909 R17 2.05788 0.00001 0.00000 0.00001 0.00001 2.05789 R18 2.06126 0.00000 0.00000 0.00001 0.00000 2.06127 R19 2.68692 0.00000 0.00001 0.00001 0.00003 2.68695 R20 1.81872 0.00001 0.00000 0.00000 0.00000 1.81872 R21 1.82683 0.00000 -0.00001 0.00000 -0.00001 1.82682 A1 1.89658 0.00000 0.00000 0.00002 0.00001 1.89659 A2 1.89728 0.00000 -0.00001 0.00002 0.00002 1.89730 A3 1.93056 0.00000 0.00000 -0.00001 -0.00001 1.93055 A4 1.89575 0.00000 -0.00001 0.00000 -0.00001 1.89574 A5 1.91139 0.00000 0.00001 -0.00001 0.00000 1.91139 A6 1.93157 0.00000 0.00001 -0.00002 -0.00001 1.93157 A7 1.90731 0.00000 0.00001 0.00001 0.00002 1.90733 A8 1.93916 0.00001 0.00001 0.00003 0.00004 1.93920 A9 1.75398 0.00000 0.00001 0.00002 0.00003 1.75400 A10 1.96791 0.00000 0.00000 -0.00001 -0.00001 1.96790 A11 1.95253 0.00001 -0.00002 0.00000 -0.00002 1.95252 A12 1.93183 0.00000 -0.00001 -0.00004 -0.00005 1.93178 A13 1.85959 0.00000 0.00002 -0.00002 0.00000 1.85959 A14 1.85929 0.00000 -0.00003 0.00002 -0.00001 1.85928 A15 2.07465 0.00001 -0.00001 -0.00002 -0.00003 2.07462 A16 1.85415 0.00000 0.00000 0.00002 0.00002 1.85417 A17 1.86657 0.00000 0.00002 -0.00001 0.00001 1.86658 A18 1.93697 0.00000 0.00001 0.00001 0.00002 1.93699 A19 2.10708 0.00000 0.00007 0.00005 0.00012 2.10720 A20 2.07150 0.00000 -0.00001 0.00001 0.00000 2.07149 A21 1.97126 -0.00001 0.00001 -0.00003 -0.00002 1.97125 A22 1.92749 0.00000 0.00001 -0.00001 0.00000 1.92749 A23 1.93918 0.00000 0.00000 0.00000 0.00000 1.93917 A24 1.95364 -0.00001 0.00001 -0.00002 -0.00001 1.95363 A25 1.89417 0.00000 -0.00001 0.00001 0.00000 1.89417 A26 1.86845 0.00000 -0.00001 -0.00001 -0.00002 1.86843 A27 1.87821 0.00000 0.00000 0.00004 0.00003 1.87824 A28 1.91472 0.00000 0.00001 0.00000 0.00001 1.91472 A29 1.94662 0.00000 0.00000 -0.00002 -0.00002 1.94660 A30 1.92594 0.00000 -0.00001 0.00001 0.00000 1.92594 A31 1.86635 0.00000 0.00000 0.00001 0.00001 1.86636 A32 1.89452 0.00000 0.00000 0.00001 0.00001 1.89453 A33 1.91410 0.00000 0.00000 0.00000 -0.00001 1.91409 A34 1.94668 0.00001 0.00001 -0.00004 -0.00003 1.94666 A35 1.79038 0.00001 0.00001 0.00001 0.00002 1.79040 A36 1.89432 -0.00001 -0.00006 0.00005 -0.00001 1.89432 D1 0.92635 0.00000 -0.00005 -0.00004 -0.00009 0.92627 D2 3.10881 0.00000 -0.00003 -0.00003 -0.00006 3.10874 D3 -1.12942 0.00000 -0.00003 -0.00005 -0.00009 -1.12951 D4 -1.16353 0.00000 -0.00005 -0.00004 -0.00009 -1.16362 D5 1.01893 0.00000 -0.00003 -0.00004 -0.00007 1.01886 D6 3.06388 0.00000 -0.00004 -0.00006 -0.00009 3.06378 D7 3.03018 0.00000 -0.00005 -0.00003 -0.00008 3.03010 D8 -1.07055 0.00000 -0.00003 -0.00002 -0.00005 -1.07061 D9 0.97440 0.00000 -0.00003 -0.00004 -0.00008 0.97432 D10 0.66817 0.00000 -0.00016 -0.00004 -0.00020 0.66797 D11 -1.30587 0.00000 -0.00016 -0.00006 -0.00022 -1.30608 D12 2.77534 0.00000 -0.00013 -0.00008 -0.00021 2.77513 D13 -1.49748 0.00000 -0.00018 -0.00007 -0.00025 -1.49774 D14 2.81166 0.00000 -0.00017 -0.00009 -0.00027 2.81140 D15 0.60969 0.00000 -0.00015 -0.00012 -0.00026 0.60943 D16 2.59481 0.00000 -0.00015 -0.00001 -0.00017 2.59464 D17 0.62077 0.00000 -0.00015 -0.00004 -0.00018 0.62059 D18 -1.58121 0.00000 -0.00012 -0.00006 -0.00017 -1.58138 D19 -1.13193 0.00000 -0.00003 -0.00007 -0.00010 -1.13203 D20 3.08672 0.00000 -0.00003 -0.00007 -0.00010 3.08662 D21 0.95464 0.00000 -0.00003 -0.00006 -0.00008 0.95455 D22 1.01608 0.00000 -0.00001 -0.00004 -0.00006 1.01602 D23 -1.04846 0.00000 -0.00002 -0.00005 -0.00006 -1.04852 D24 3.10264 0.00000 -0.00001 -0.00003 -0.00004 3.10260 D25 -3.06505 0.00000 -0.00005 -0.00008 -0.00012 -3.06518 D26 1.15360 0.00000 -0.00005 -0.00008 -0.00013 1.15347 D27 -0.97849 0.00000 -0.00004 -0.00007 -0.00011 -0.97860 D28 -3.13585 0.00000 0.00000 0.00002 0.00002 -3.13583 D29 1.12513 0.00000 -0.00001 0.00000 -0.00001 1.12512 D30 -1.08548 0.00001 0.00001 0.00005 0.00006 -1.08542 D31 -2.47988 0.00000 0.00010 0.00016 0.00026 -2.47962 D32 1.23110 0.00000 -0.00005 0.00013 0.00008 1.23117 D33 -0.37626 0.00000 0.00014 0.00011 0.00024 -0.37601 D34 -2.94847 0.00000 -0.00001 0.00007 0.00006 -2.94840 D35 1.63889 0.00000 0.00015 0.00013 0.00028 1.63917 D36 -0.93332 0.00000 0.00000 0.00010 0.00010 -0.93322 D37 2.89169 0.00000 -0.00016 -0.00069 -0.00085 2.89084 D38 0.78880 0.00000 -0.00016 -0.00069 -0.00085 0.78795 D39 -1.31151 -0.00001 -0.00016 -0.00072 -0.00088 -1.31239 D40 -0.78924 0.00000 -0.00003 -0.00065 -0.00068 -0.78991 D41 -2.89213 0.00000 -0.00003 -0.00065 -0.00068 -2.89280 D42 1.29075 0.00000 -0.00003 -0.00068 -0.00071 1.29004 D43 -0.43699 -0.00001 0.00011 -0.00023 -0.00012 -0.43712 D44 -3.05124 -0.00001 -0.00005 -0.00028 -0.00033 -3.05157 D45 1.68129 0.00000 0.00023 0.00018 0.00041 1.68170 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001407 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-1.532075D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(2,3) 1.089 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5249 -DE/DX = 0.0 ! ! R5 R(5,6) 1.549 -DE/DX = 0.0 ! ! R6 R(5,14) 1.5203 -DE/DX = 0.0 ! ! R7 R(5,18) 1.4448 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0909 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1004 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4946 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4857 -DE/DX = 0.0 ! ! R12 R(9,21) 1.3626 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0903 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0897 -DE/DX = 0.0 ! ! R15 R(10,13) 1.1 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0896 -DE/DX = 0.0 ! ! R17 R(14,16) 1.089 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0908 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4219 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9624 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9667 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6661 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.7063 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.6129 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6183 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.5145 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.6711 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.281 -DE/DX = 0.0 ! ! A8 A(2,5,14) 111.1057 -DE/DX = 0.0 ! ! A9 A(2,5,18) 100.4954 -DE/DX = 0.0 ! ! A10 A(6,5,14) 112.7529 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.8719 -DE/DX = 0.0 ! ! A12 A(14,5,18) 110.6856 -DE/DX = 0.0 ! ! A13 A(5,6,7) 106.5468 -DE/DX = 0.0 ! ! A14 A(5,6,8) 106.5295 -DE/DX = 0.0 ! ! A15 A(5,6,9) 118.8687 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.235 -DE/DX = 0.0 ! ! A17 A(7,6,9) 106.9467 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.9804 -DE/DX = 0.0 ! ! A19 A(6,9,10) 120.7268 -DE/DX = 0.0 ! ! A20 A(6,9,21) 118.688 -DE/DX = 0.0 ! ! A21 A(10,9,21) 112.945 -DE/DX = 0.0 ! ! A22 A(9,10,11) 110.437 -DE/DX = 0.0 ! ! A23 A(9,10,12) 111.1067 -DE/DX = 0.0 ! ! A24 A(9,10,13) 111.9355 -DE/DX = 0.0 ! ! A25 A(11,10,12) 108.5281 -DE/DX = 0.0 ! ! A26 A(11,10,13) 107.0543 -DE/DX = 0.0 ! ! A27 A(12,10,13) 107.6133 -DE/DX = 0.0 ! ! A28 A(5,14,15) 109.7052 -DE/DX = 0.0 ! ! A29 A(5,14,16) 111.5332 -DE/DX = 0.0 ! ! A30 A(5,14,17) 110.3484 -DE/DX = 0.0 ! ! A31 A(15,14,16) 106.9339 -DE/DX = 0.0 ! ! A32 A(15,14,17) 108.548 -DE/DX = 0.0 ! ! A33 A(16,14,17) 109.6698 -DE/DX = 0.0 ! ! A34 A(5,18,19) 111.5366 -DE/DX = 0.0 ! ! A35 A(18,19,20) 102.5811 -DE/DX = 0.0 ! ! A36 A(9,21,22) 108.5366 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 53.0761 -DE/DX = 0.0 ! ! D2 D(1,2,5,14) 178.1216 -DE/DX = 0.0 ! ! D3 D(1,2,5,18) -64.7113 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -66.6653 -DE/DX = 0.0 ! ! D5 D(3,2,5,14) 58.3802 -DE/DX = 0.0 ! ! D6 D(3,2,5,18) 175.5473 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 173.6162 -DE/DX = 0.0 ! ! D8 D(4,2,5,14) -61.3383 -DE/DX = 0.0 ! ! D9 D(4,2,5,18) 55.8289 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 38.2834 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -74.8206 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 159.0153 -DE/DX = 0.0 ! ! D13 D(14,5,6,7) -85.7995 -DE/DX = 0.0 ! ! D14 D(14,5,6,8) 161.0965 -DE/DX = 0.0 ! ! D15 D(14,5,6,9) 34.9325 -DE/DX = 0.0 ! ! D16 D(18,5,6,7) 148.6714 -DE/DX = 0.0 ! ! D17 D(18,5,6,8) 35.5675 -DE/DX = 0.0 ! ! D18 D(18,5,6,9) -90.5966 -DE/DX = 0.0 ! ! D19 D(2,5,14,15) -64.8549 -DE/DX = 0.0 ! ! D20 D(2,5,14,16) 176.8561 -DE/DX = 0.0 ! ! D21 D(2,5,14,17) 54.6966 -DE/DX = 0.0 ! ! D22 D(6,5,14,15) 58.2169 -DE/DX = 0.0 ! ! D23 D(6,5,14,16) -60.0721 -DE/DX = 0.0 ! ! D24 D(6,5,14,17) 177.7684 -DE/DX = 0.0 ! ! D25 D(18,5,14,15) -175.6145 -DE/DX = 0.0 ! ! D26 D(18,5,14,16) 66.0964 -DE/DX = 0.0 ! ! D27 D(18,5,14,17) -56.0631 -DE/DX = 0.0 ! ! D28 D(2,5,18,19) -179.6712 -DE/DX = 0.0 ! ! D29 D(6,5,18,19) 64.465 -DE/DX = 0.0 ! ! D30 D(14,5,18,19) -62.1936 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -142.0866 -DE/DX = 0.0 ! ! D32 D(5,6,9,21) 70.5366 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) -21.5579 -DE/DX = 0.0 ! ! D34 D(7,6,9,21) -168.9346 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 93.9015 -DE/DX = 0.0 ! ! D36 D(8,6,9,21) -53.4752 -DE/DX = 0.0 ! ! D37 D(6,9,10,11) 165.6818 -DE/DX = 0.0 ! ! D38 D(6,9,10,12) 45.1952 -DE/DX = 0.0 ! ! D39 D(6,9,10,13) -75.1438 -DE/DX = 0.0 ! ! D40 D(21,9,10,11) -45.22 -DE/DX = 0.0 ! ! D41 D(21,9,10,12) -165.7066 -DE/DX = 0.0 ! ! D42 D(21,9,10,13) 73.9543 -DE/DX = 0.0 ! ! D43 D(6,9,21,22) -25.0379 -DE/DX = 0.0 ! ! D44 D(10,9,21,22) -174.823 -DE/DX = 0.0 ! ! D45 D(5,18,19,20) 96.3308 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.998795 -1.537080 -1.564566 2 6 0 1.992961 -1.491146 -0.475989 3 1 0 1.697819 -2.464830 -0.087620 4 1 0 3.001865 -1.270158 -0.130284 5 6 0 1.012431 -0.429844 0.011294 6 6 0 -0.375425 -0.683628 -0.628081 7 1 0 -0.513133 -1.765500 -0.652411 8 1 0 -0.300941 -0.359326 -1.676923 9 6 0 -1.588124 -0.104699 0.026240 10 6 0 -2.863183 -0.865935 0.070581 11 1 0 -3.549984 -0.416761 0.788451 12 1 0 -2.691315 -1.902909 0.357927 13 1 0 -3.373008 -0.870753 -0.904157 14 6 0 0.961284 -0.387898 1.530167 15 1 0 0.560357 -1.327048 1.910352 16 1 0 0.304700 0.404558 1.886251 17 1 0 1.962411 -0.246952 1.939639 18 8 0 1.635699 0.764190 -0.511551 19 8 0 0.894238 1.929953 -0.175525 20 1 0 1.348069 2.247416 0.611566 21 8 0 -1.776049 1.244029 -0.021260 22 1 0 -0.915457 1.670572 -0.130727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089561 0.000000 3 H 1.769936 1.089036 0.000000 4 H 1.770468 1.089144 1.769066 0.000000 5 C 2.163844 1.524876 2.149583 2.164259 0.000000 6 C 2.691154 2.506885 2.786238 3.463800 1.548984 7 H 2.682161 2.527233 2.386705 3.587923 2.133502 8 H 2.586216 2.825817 3.309693 3.759020 2.140092 9 C 4.177124 3.872808 4.047295 4.738227 2.620845 10 C 5.173294 4.926638 4.835724 5.882391 3.900522 11 H 6.130315 5.785962 5.701010 6.670764 4.628151 12 H 5.082022 4.775711 4.447332 5.749002 4.000977 13 H 5.453110 5.418657 5.377834 6.434082 4.501615 14 C 3.460407 2.511210 2.733745 2.774788 1.520313 15 H 3.766732 2.788172 2.565201 3.182513 2.148433 16 H 4.306745 3.467578 3.751044 3.761088 2.170846 17 H 3.734328 2.717390 3.016416 2.532192 2.157411 18 O 2.556663 2.283735 3.257322 2.479990 1.444835 19 O 3.894843 3.605744 4.468511 3.832082 2.370130 20 H 4.413775 3.946582 4.776657 3.957109 2.764182 21 O 4.936174 4.679039 5.082105 5.400138 3.252466 22 H 4.564843 4.309822 4.892097 4.898296 2.854588 6 7 8 9 10 6 C 0.000000 7 H 1.090873 0.000000 8 H 1.100358 1.752706 0.000000 9 C 1.494634 2.091515 2.149986 0.000000 10 C 2.590425 2.618142 3.142532 1.485672 0.000000 11 H 3.486489 3.621829 4.078927 2.127732 1.090317 12 H 2.796820 2.405024 3.498164 2.135558 1.089689 13 H 3.016080 3.007130 3.208789 2.153669 1.100027 14 C 2.555833 2.972430 3.446658 2.973463 4.121342 15 H 2.780884 2.812894 3.814034 3.108051 3.913823 16 H 2.822868 3.438431 3.694120 2.702178 3.866044 17 H 3.499906 3.892689 4.267892 4.035793 5.211801 18 O 2.480802 3.322146 2.524075 3.381896 4.820386 19 O 2.940690 3.983026 2.987214 3.215998 4.689965 20 H 3.619140 4.600566 3.840771 3.807398 5.265004 21 O 2.458829 3.324241 2.736405 1.362586 2.375341 22 H 2.466019 3.498658 2.624659 1.904916 3.204376 11 12 13 14 15 11 H 0.000000 12 H 1.769548 0.000000 13 H 1.761349 1.767175 0.000000 14 C 4.571928 4.124426 4.994515 0.000000 15 H 4.356856 3.648974 4.858089 1.089626 0.000000 16 H 4.091250 4.078761 4.789398 1.088983 1.750542 17 H 5.633877 5.186634 6.078075 1.090773 1.770090 18 O 5.475031 5.156788 5.283401 2.439417 3.375685 19 O 5.117366 5.275567 5.155993 2.878596 3.882063 20 H 5.578535 5.797082 5.857386 2.817501 3.883829 21 O 2.561387 3.299199 2.793223 3.544447 3.974966 22 H 3.484621 4.020227 3.618851 3.243151 3.915323 16 17 18 19 20 16 H 0.000000 17 H 1.781942 0.000000 18 O 2.765926 2.671606 0.000000 19 O 2.631598 3.217736 1.421858 0.000000 20 H 2.471754 2.891897 1.882573 0.962423 0.000000 21 O 2.944967 4.477078 3.480037 2.761291 3.341761 22 H 2.675776 4.030563 2.734036 1.828739 2.450979 21 22 21 O 0.000000 22 H 0.966716 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 1.997983 -1.550087 -1.542540 2 6 0 1.981936 -1.503251 -0.454104 3 1 0 1.676537 -2.474630 -0.067898 4 1 0 2.988910 -1.288747 -0.098821 5 6 0 1.003875 -0.435025 0.022902 6 6 0 -0.379407 -0.680021 -0.629677 7 1 0 -0.524118 -1.760967 -0.654550 8 1 0 -0.292618 -0.357057 -1.677986 9 6 0 -1.594466 -0.092471 0.012465 10 6 0 -2.874965 -0.845122 0.045029 11 1 0 -3.565648 -0.390793 0.755897 12 1 0 -2.712834 -1.882995 0.334778 13 1 0 -3.375368 -0.847301 -0.934590 14 6 0 0.938334 -0.391533 1.541179 15 1 0 0.527468 -1.327677 1.918153 16 1 0 0.283664 0.405581 1.890320 17 1 0 1.936378 -0.256966 1.960209 18 8 0 1.640153 0.754397 -0.494761 19 8 0 0.903306 1.925362 -0.166769 20 1 0 1.351626 2.240404 0.624442 21 8 0 -1.772883 1.257446 -0.037832 22 1 0 -0.908435 1.678133 -0.139284 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2412771 1.1998962 0.9553514 ********************************************************************** 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 -- -19.33011 -19.32235 -19.25771 -10.35972 -10.32310 Alpha occ. eigenvalues -- -10.28918 -10.28583 -10.28338 -10.27034 -1.25079 Alpha occ. eigenvalues -- -1.14277 -1.03716 -0.90152 -0.85716 -0.80408 Alpha occ. eigenvalues -- -0.79633 -0.69271 -0.67467 -0.62441 -0.60284 Alpha occ. eigenvalues -- -0.58178 -0.55937 -0.54944 -0.52512 -0.50323 Alpha occ. eigenvalues -- -0.49103 -0.48649 -0.47674 -0.46951 -0.46396 Alpha occ. eigenvalues -- -0.44769 -0.44577 -0.42979 -0.40561 -0.39487 Alpha occ. eigenvalues -- -0.37144 -0.22614 Alpha virt. eigenvalues -- 0.02644 0.03205 0.03589 0.03948 0.05057 Alpha virt. eigenvalues -- 0.05375 0.05528 0.05988 0.06144 0.07369 Alpha virt. eigenvalues -- 0.07548 0.07997 0.08201 0.09054 0.10120 Alpha virt. eigenvalues -- 0.11063 0.11181 0.11909 0.11941 0.12605 Alpha virt. eigenvalues -- 0.12788 0.13043 0.13627 0.13767 0.14282 Alpha virt. eigenvalues -- 0.14924 0.15194 0.15560 0.16147 0.16260 Alpha virt. eigenvalues -- 0.16458 0.17245 0.17490 0.17948 0.19007 Alpha virt. eigenvalues -- 0.19305 0.20215 0.20557 0.21374 0.21552 Alpha virt. eigenvalues -- 0.21865 0.22519 0.23102 0.23538 0.24066 Alpha virt. eigenvalues -- 0.24750 0.24994 0.25228 0.25834 0.26319 Alpha virt. eigenvalues -- 0.27111 0.27956 0.28236 0.28477 0.29083 Alpha virt. eigenvalues -- 0.29629 0.29917 0.30374 0.30871 0.31120 Alpha virt. eigenvalues -- 0.31289 0.32603 0.32772 0.33136 0.33949 Alpha virt. eigenvalues -- 0.34179 0.34716 0.35444 0.35622 0.35996 Alpha virt. eigenvalues -- 0.36674 0.36877 0.37252 0.37536 0.37758 Alpha virt. eigenvalues -- 0.38256 0.38345 0.38530 0.39261 0.40367 Alpha virt. eigenvalues -- 0.40691 0.40955 0.41541 0.41893 0.42306 Alpha virt. eigenvalues -- 0.42878 0.43152 0.43546 0.43574 0.44223 Alpha virt. eigenvalues -- 0.45151 0.45492 0.45910 0.46483 0.46568 Alpha virt. eigenvalues -- 0.47028 0.47489 0.47939 0.48056 0.48633 Alpha virt. eigenvalues -- 0.49399 0.49543 0.50145 0.50252 0.50434 Alpha virt. eigenvalues -- 0.51095 0.52014 0.52122 0.52495 0.52725 Alpha virt. eigenvalues -- 0.53426 0.54065 0.54971 0.55047 0.56015 Alpha virt. eigenvalues -- 0.56268 0.56776 0.57244 0.57893 0.58910 Alpha virt. eigenvalues -- 0.59343 0.59454 0.60246 0.60840 0.61439 Alpha virt. eigenvalues -- 0.62063 0.62775 0.63212 0.64048 0.64352 Alpha virt. eigenvalues -- 0.64680 0.65278 0.65638 0.66578 0.68018 Alpha virt. eigenvalues -- 0.68640 0.69530 0.70360 0.70589 0.70800 Alpha virt. eigenvalues -- 0.72380 0.73601 0.74408 0.74594 0.74920 Alpha virt. eigenvalues -- 0.75602 0.76331 0.77043 0.77815 0.78078 Alpha virt. eigenvalues -- 0.78821 0.79680 0.80226 0.80873 0.81233 Alpha virt. eigenvalues -- 0.81727 0.82143 0.82984 0.83640 0.84051 Alpha virt. eigenvalues -- 0.84377 0.85370 0.85743 0.86522 0.87039 Alpha virt. eigenvalues -- 0.87581 0.88502 0.88867 0.89126 0.89718 Alpha virt. eigenvalues -- 0.90228 0.90661 0.91813 0.92188 0.92741 Alpha virt. eigenvalues -- 0.93264 0.93763 0.94174 0.94481 0.95611 Alpha virt. eigenvalues -- 0.96174 0.96787 0.97057 0.97732 0.98742 Alpha virt. eigenvalues -- 0.98949 0.99350 0.99975 1.00470 1.00960 Alpha virt. eigenvalues -- 1.01563 1.02804 1.03042 1.03475 1.04251 Alpha virt. eigenvalues -- 1.05037 1.05558 1.06693 1.07178 1.07508 Alpha virt. eigenvalues -- 1.08704 1.08924 1.09262 1.10434 1.10859 Alpha virt. eigenvalues -- 1.11720 1.12139 1.13394 1.13611 1.13820 Alpha virt. eigenvalues -- 1.14677 1.15672 1.16083 1.16863 1.17434 Alpha virt. eigenvalues -- 1.17653 1.18501 1.18679 1.19092 1.20896 Alpha virt. eigenvalues -- 1.20972 1.21864 1.22876 1.23328 1.24307 Alpha virt. eigenvalues -- 1.24476 1.25697 1.25706 1.26141 1.26685 Alpha virt. eigenvalues -- 1.27626 1.28592 1.30369 1.31220 1.31375 Alpha virt. eigenvalues -- 1.32064 1.32302 1.32515 1.33167 1.34728 Alpha virt. eigenvalues -- 1.35140 1.36101 1.36681 1.37209 1.38572 Alpha virt. eigenvalues -- 1.38682 1.40356 1.40738 1.41115 1.42851 Alpha virt. eigenvalues -- 1.43251 1.44311 1.45017 1.45155 1.46009 Alpha virt. eigenvalues -- 1.47042 1.48322 1.48792 1.49572 1.50395 Alpha virt. eigenvalues -- 1.50989 1.51316 1.52150 1.52664 1.53397 Alpha virt. eigenvalues -- 1.54282 1.55206 1.55736 1.56277 1.57043 Alpha virt. eigenvalues -- 1.57297 1.58003 1.58331 1.59260 1.59736 Alpha virt. eigenvalues -- 1.60080 1.60685 1.61496 1.61809 1.62436 Alpha virt. eigenvalues -- 1.63050 1.63382 1.64884 1.65258 1.65754 Alpha virt. eigenvalues -- 1.65953 1.66986 1.67439 1.68371 1.68600 Alpha virt. eigenvalues -- 1.68984 1.69720 1.70372 1.71165 1.71298 Alpha virt. eigenvalues -- 1.72577 1.73301 1.73634 1.74972 1.75729 Alpha virt. eigenvalues -- 1.76279 1.76550 1.77331 1.79125 1.79532 Alpha virt. eigenvalues -- 1.80682 1.81875 1.82930 1.83719 1.84790 Alpha virt. eigenvalues -- 1.85282 1.85686 1.86823 1.87817 1.88358 Alpha virt. eigenvalues -- 1.89011 1.89578 1.91330 1.91394 1.92093 Alpha virt. eigenvalues -- 1.93037 1.94000 1.94686 1.95399 1.95792 Alpha virt. eigenvalues -- 1.97256 1.97899 1.98613 1.98937 2.00313 Alpha virt. eigenvalues -- 2.01200 2.03421 2.04426 2.05721 2.07105 Alpha virt. eigenvalues -- 2.07259 2.09053 2.09219 2.10178 2.10984 Alpha virt. eigenvalues -- 2.11579 2.13163 2.13682 2.13832 2.14605 Alpha virt. eigenvalues -- 2.15433 2.16961 2.17059 2.19325 2.20271 Alpha virt. eigenvalues -- 2.21270 2.22840 2.23168 2.24027 2.25165 Alpha virt. eigenvalues -- 2.25522 2.27288 2.27699 2.28501 2.30330 Alpha virt. eigenvalues -- 2.33538 2.34046 2.35556 2.36525 2.37112 Alpha virt. eigenvalues -- 2.37777 2.39601 2.39761 2.41293 2.43285 Alpha virt. eigenvalues -- 2.45598 2.45983 2.47734 2.48727 2.49183 Alpha virt. eigenvalues -- 2.51770 2.53988 2.56348 2.56699 2.57848 Alpha virt. eigenvalues -- 2.58377 2.60983 2.63650 2.65882 2.66386 Alpha virt. eigenvalues -- 2.67677 2.69061 2.72761 2.74279 2.74453 Alpha virt. eigenvalues -- 2.76104 2.78453 2.79714 2.82109 2.84821 Alpha virt. eigenvalues -- 2.86269 2.88117 2.88463 2.91754 2.92957 Alpha virt. eigenvalues -- 2.95530 2.98199 2.99776 3.00897 3.02186 Alpha virt. eigenvalues -- 3.04926 3.06431 3.08641 3.10058 3.14047 Alpha virt. eigenvalues -- 3.15732 3.16716 3.17558 3.19523 3.20167 Alpha virt. eigenvalues -- 3.21145 3.22849 3.24850 3.26495 3.29936 Alpha virt. eigenvalues -- 3.31480 3.31603 3.32288 3.34093 3.37210 Alpha virt. eigenvalues -- 3.38323 3.39524 3.41299 3.42543 3.43894 Alpha virt. eigenvalues -- 3.44947 3.45730 3.46056 3.47353 3.48267 Alpha virt. eigenvalues -- 3.50187 3.52215 3.52698 3.53802 3.54069 Alpha virt. eigenvalues -- 3.55615 3.56262 3.57254 3.58127 3.58610 Alpha virt. eigenvalues -- 3.60264 3.61148 3.61764 3.63450 3.63617 Alpha virt. eigenvalues -- 3.64499 3.65484 3.66565 3.68625 3.69604 Alpha virt. eigenvalues -- 3.70262 3.70462 3.72181 3.72478 3.72802 Alpha virt. eigenvalues -- 3.73637 3.75622 3.76641 3.77573 3.78980 Alpha virt. eigenvalues -- 3.79884 3.81015 3.82477 3.82761 3.85485 Alpha virt. eigenvalues -- 3.87347 3.88460 3.88646 3.90368 3.91021 Alpha virt. eigenvalues -- 3.91613 3.92801 3.93557 3.94729 3.96673 Alpha virt. eigenvalues -- 3.97809 3.99523 4.00624 4.00851 4.02004 Alpha virt. eigenvalues -- 4.02811 4.04033 4.05456 4.05923 4.08356 Alpha virt. eigenvalues -- 4.08938 4.09537 4.11903 4.12275 4.13367 Alpha virt. eigenvalues -- 4.15015 4.15879 4.18297 4.19960 4.20336 Alpha virt. eigenvalues -- 4.22602 4.23240 4.24349 4.25407 4.26630 Alpha virt. eigenvalues -- 4.27221 4.29383 4.30367 4.31129 4.31915 Alpha virt. eigenvalues -- 4.34404 4.35642 4.36921 4.37300 4.39113 Alpha virt. eigenvalues -- 4.40841 4.42360 4.42961 4.44672 4.46317 Alpha virt. eigenvalues -- 4.47473 4.48654 4.49632 4.51221 4.51742 Alpha virt. eigenvalues -- 4.53663 4.54287 4.55221 4.56418 4.57711 Alpha virt. eigenvalues -- 4.59401 4.60308 4.61695 4.62171 4.62851 Alpha virt. eigenvalues -- 4.64506 4.66746 4.67331 4.68589 4.69146 Alpha virt. eigenvalues -- 4.70042 4.73490 4.74388 4.75814 4.76415 Alpha virt. eigenvalues -- 4.76494 4.78611 4.80921 4.83233 4.85277 Alpha virt. eigenvalues -- 4.87085 4.87248 4.89794 4.90527 4.93257 Alpha virt. eigenvalues -- 4.94688 4.97690 4.99496 4.99766 5.02788 Alpha virt. eigenvalues -- 5.03859 5.04415 5.06101 5.07781 5.07988 Alpha virt. eigenvalues -- 5.08651 5.09860 5.11968 5.12786 5.15153 Alpha virt. eigenvalues -- 5.17126 5.17720 5.18554 5.19685 5.20818 Alpha virt. eigenvalues -- 5.23031 5.24423 5.25527 5.26692 5.29221 Alpha virt. eigenvalues -- 5.29463 5.30225 5.31769 5.34634 5.35951 Alpha virt. eigenvalues -- 5.37004 5.37629 5.38536 5.42717 5.43072 Alpha virt. eigenvalues -- 5.44094 5.46105 5.49151 5.50143 5.52962 Alpha virt. eigenvalues -- 5.54493 5.55737 5.57142 5.59322 5.60541 Alpha virt. eigenvalues -- 5.63627 5.69225 5.72808 5.75770 5.79091 Alpha virt. eigenvalues -- 5.82775 5.84673 5.85405 5.88728 5.88819 Alpha virt. eigenvalues -- 5.92898 5.94348 5.95950 5.97784 5.99316 Alpha virt. eigenvalues -- 6.03482 6.04414 6.05728 6.07588 6.10790 Alpha virt. eigenvalues -- 6.12776 6.25794 6.33178 6.36526 6.38875 Alpha virt. eigenvalues -- 6.45417 6.52904 6.54383 6.55788 6.57558 Alpha virt. eigenvalues -- 6.61277 6.62900 6.65050 6.67565 6.70279 Alpha virt. eigenvalues -- 6.71097 6.71460 6.73763 6.76357 6.78312 Alpha virt. eigenvalues -- 6.84242 6.86997 6.93118 6.97316 7.00003 Alpha virt. eigenvalues -- 7.03683 7.05013 7.07713 7.09373 7.11212 Alpha virt. eigenvalues -- 7.16438 7.17132 7.20108 7.28793 7.34600 Alpha virt. eigenvalues -- 7.39438 7.40357 7.42947 7.49184 7.67327 Alpha virt. eigenvalues -- 7.78055 7.83254 7.88385 7.98608 8.30311 Alpha virt. eigenvalues -- 8.35484 8.48599 15.59817 16.10721 16.29884 Alpha virt. eigenvalues -- 16.66300 17.56126 17.67178 18.24914 18.97770 Alpha virt. eigenvalues -- 19.82236 Beta occ. eigenvalues -- -19.33010 -19.32235 -19.25412 -10.35908 -10.31230 Beta occ. eigenvalues -- -10.28970 -10.28585 -10.28331 -10.27092 -1.25072 Beta occ. eigenvalues -- -1.13160 -1.03688 -0.89833 -0.84636 -0.80368 Beta occ. eigenvalues -- -0.79412 -0.68816 -0.66763 -0.62140 -0.59736 Beta occ. eigenvalues -- -0.57761 -0.55763 -0.53834 -0.51933 -0.49287 Beta occ. eigenvalues -- -0.48655 -0.48576 -0.47564 -0.46631 -0.46049 Beta occ. eigenvalues -- -0.44477 -0.44155 -0.41173 -0.39775 -0.39350 Beta occ. eigenvalues -- -0.37038 Beta virt. eigenvalues -- 0.02665 0.03291 0.03819 0.04287 0.04987 Beta virt. eigenvalues -- 0.05290 0.05783 0.06183 0.06363 0.06919 Beta virt. eigenvalues -- 0.07644 0.08070 0.08301 0.08791 0.09223 Beta virt. eigenvalues -- 0.10520 0.11214 0.11598 0.12108 0.12119 Beta virt. eigenvalues -- 0.12813 0.12913 0.13245 0.13870 0.13988 Beta virt. eigenvalues -- 0.14618 0.15129 0.15540 0.15827 0.16485 Beta virt. eigenvalues -- 0.16672 0.16824 0.17477 0.17818 0.18386 Beta virt. eigenvalues -- 0.19177 0.19512 0.20423 0.20753 0.21607 Beta virt. eigenvalues -- 0.21727 0.22190 0.22829 0.23360 0.23737 Beta virt. eigenvalues -- 0.24314 0.25075 0.25398 0.25497 0.26280 Beta virt. eigenvalues -- 0.26462 0.27323 0.28250 0.28458 0.28656 Beta virt. eigenvalues -- 0.29405 0.29840 0.30244 0.30675 0.31210 Beta virt. eigenvalues -- 0.31438 0.31483 0.32823 0.32994 0.33694 Beta virt. eigenvalues -- 0.34152 0.34367 0.34884 0.35621 0.35762 Beta virt. eigenvalues -- 0.36180 0.36855 0.37034 0.37539 0.37720 Beta virt. eigenvalues -- 0.37926 0.38410 0.38594 0.38760 0.39473 Beta virt. eigenvalues -- 0.40573 0.40830 0.41184 0.41641 0.42064 Beta virt. eigenvalues -- 0.42549 0.43027 0.43344 0.43639 0.44109 Beta virt. eigenvalues -- 0.44429 0.45373 0.45668 0.46033 0.46604 Beta virt. eigenvalues -- 0.46808 0.47131 0.47693 0.48098 0.48181 Beta virt. eigenvalues -- 0.48794 0.49513 0.49648 0.50297 0.50515 Beta virt. eigenvalues -- 0.50683 0.51164 0.52192 0.52300 0.52639 Beta virt. eigenvalues -- 0.52906 0.53571 0.54236 0.55045 0.55182 Beta virt. eigenvalues -- 0.56084 0.56389 0.56990 0.57391 0.58136 Beta virt. eigenvalues -- 0.59016 0.59453 0.59614 0.60434 0.60978 Beta virt. eigenvalues -- 0.61488 0.62194 0.62876 0.63363 0.64052 Beta virt. eigenvalues -- 0.64417 0.64789 0.65378 0.65682 0.66743 Beta virt. eigenvalues -- 0.68034 0.68719 0.69589 0.70478 0.70721 Beta virt. eigenvalues -- 0.70955 0.72461 0.73758 0.74556 0.74624 Beta virt. eigenvalues -- 0.75057 0.75697 0.76382 0.77095 0.77894 Beta virt. eigenvalues -- 0.78249 0.78886 0.79689 0.80330 0.80920 Beta virt. eigenvalues -- 0.81295 0.82121 0.82207 0.83011 0.83778 Beta virt. eigenvalues -- 0.84194 0.84466 0.85476 0.85804 0.86670 Beta virt. eigenvalues -- 0.87136 0.87687 0.88630 0.88910 0.89224 Beta virt. eigenvalues -- 0.89734 0.90287 0.90716 0.91868 0.92308 Beta virt. eigenvalues -- 0.92765 0.93269 0.93878 0.94264 0.94546 Beta virt. eigenvalues -- 0.95755 0.96247 0.96868 0.97168 0.97804 Beta virt. eigenvalues -- 0.98689 0.99056 0.99457 1.00053 1.00554 Beta virt. eigenvalues -- 1.01046 1.01689 1.02736 1.03151 1.03553 Beta virt. eigenvalues -- 1.04388 1.05096 1.05696 1.06837 1.07266 Beta virt. eigenvalues -- 1.07625 1.08742 1.08949 1.09386 1.10533 Beta virt. eigenvalues -- 1.11022 1.11820 1.12254 1.13427 1.13713 Beta virt. eigenvalues -- 1.13909 1.14792 1.15713 1.16076 1.16903 Beta virt. eigenvalues -- 1.17449 1.17686 1.18497 1.18776 1.19143 Beta virt. eigenvalues -- 1.20969 1.21238 1.21935 1.22964 1.23390 Beta virt. eigenvalues -- 1.24301 1.24522 1.25726 1.25756 1.26167 Beta virt. eigenvalues -- 1.26954 1.27697 1.28671 1.30398 1.31258 Beta virt. eigenvalues -- 1.31364 1.32169 1.32324 1.32655 1.33197 Beta virt. eigenvalues -- 1.34762 1.35118 1.36244 1.36699 1.37292 Beta virt. eigenvalues -- 1.38654 1.38770 1.40434 1.40768 1.41201 Beta virt. eigenvalues -- 1.42885 1.43316 1.44503 1.45137 1.45359 Beta virt. eigenvalues -- 1.46258 1.47125 1.48390 1.48852 1.49628 Beta virt. eigenvalues -- 1.50474 1.51094 1.51399 1.52232 1.52800 Beta virt. eigenvalues -- 1.53591 1.54304 1.55301 1.55765 1.56412 Beta virt. eigenvalues -- 1.57227 1.57365 1.58052 1.58374 1.59329 Beta virt. eigenvalues -- 1.59780 1.60155 1.60724 1.61610 1.61935 Beta virt. eigenvalues -- 1.62555 1.63257 1.63482 1.65077 1.65339 Beta virt. eigenvalues -- 1.65889 1.66074 1.67061 1.67554 1.68482 Beta virt. eigenvalues -- 1.68814 1.69268 1.69825 1.70509 1.71378 Beta virt. eigenvalues -- 1.71518 1.73023 1.73351 1.73897 1.75020 Beta virt. eigenvalues -- 1.75901 1.76461 1.76634 1.77379 1.79247 Beta virt. eigenvalues -- 1.79580 1.80967 1.81980 1.83076 1.83870 Beta virt. eigenvalues -- 1.84920 1.85493 1.85726 1.86972 1.87893 Beta virt. eigenvalues -- 1.88471 1.89050 1.89722 1.91402 1.91479 Beta virt. eigenvalues -- 1.92255 1.93146 1.94093 1.94893 1.95591 Beta virt. eigenvalues -- 1.95933 1.97456 1.98064 1.98865 1.99070 Beta virt. eigenvalues -- 2.00423 2.01430 2.03646 2.04480 2.05851 Beta virt. eigenvalues -- 2.07214 2.07364 2.09228 2.09280 2.10289 Beta virt. eigenvalues -- 2.11100 2.11703 2.13226 2.13764 2.13939 Beta virt. eigenvalues -- 2.14720 2.15503 2.17030 2.17226 2.19538 Beta virt. eigenvalues -- 2.20332 2.21376 2.22876 2.23245 2.24139 Beta virt. eigenvalues -- 2.25362 2.25646 2.27413 2.27812 2.28682 Beta virt. eigenvalues -- 2.30463 2.33710 2.34116 2.35724 2.36629 Beta virt. eigenvalues -- 2.37351 2.37957 2.39789 2.39912 2.41428 Beta virt. eigenvalues -- 2.43399 2.45783 2.46233 2.48009 2.48933 Beta virt. eigenvalues -- 2.49320 2.52156 2.54118 2.56453 2.56891 Beta virt. eigenvalues -- 2.57963 2.58508 2.61188 2.63867 2.66171 Beta virt. eigenvalues -- 2.66767 2.67809 2.69140 2.72916 2.74453 Beta virt. eigenvalues -- 2.74539 2.76361 2.78726 2.79893 2.82330 Beta virt. eigenvalues -- 2.85155 2.86468 2.88188 2.88942 2.92155 Beta virt. eigenvalues -- 2.93094 2.95813 2.98528 2.99997 3.01072 Beta virt. eigenvalues -- 3.02556 3.05067 3.06566 3.08942 3.10286 Beta virt. eigenvalues -- 3.14389 3.16128 3.17259 3.18007 3.20180 Beta virt. eigenvalues -- 3.20773 3.22128 3.23435 3.25361 3.26794 Beta virt. eigenvalues -- 3.30059 3.31727 3.31935 3.32707 3.34693 Beta virt. eigenvalues -- 3.37590 3.38469 3.39912 3.41549 3.43034 Beta virt. eigenvalues -- 3.44107 3.45241 3.45911 3.46397 3.47552 Beta virt. eigenvalues -- 3.48574 3.50533 3.52868 3.52929 3.53975 Beta virt. eigenvalues -- 3.54385 3.55977 3.56353 3.57654 3.58773 Beta virt. eigenvalues -- 3.58977 3.60563 3.61460 3.62004 3.63758 Beta virt. eigenvalues -- 3.63940 3.64893 3.65819 3.66787 3.68871 Beta virt. eigenvalues -- 3.69784 3.70668 3.71255 3.72521 3.72866 Beta virt. eigenvalues -- 3.73143 3.74037 3.76542 3.76906 3.78177 Beta virt. eigenvalues -- 3.79272 3.80204 3.81841 3.82990 3.83123 Beta virt. eigenvalues -- 3.85806 3.87814 3.88744 3.89202 3.90766 Beta virt. eigenvalues -- 3.91690 3.91849 3.93387 3.93971 3.95166 Beta virt. eigenvalues -- 3.96985 3.98093 3.99967 4.01066 4.01336 Beta virt. eigenvalues -- 4.02296 4.03156 4.04254 4.05825 4.06315 Beta virt. eigenvalues -- 4.08662 4.09219 4.09822 4.12057 4.12538 Beta virt. eigenvalues -- 4.13851 4.15353 4.16294 4.18563 4.20185 Beta virt. eigenvalues -- 4.20643 4.22851 4.23440 4.24656 4.25696 Beta virt. eigenvalues -- 4.26958 4.27505 4.29722 4.30620 4.31450 Beta virt. eigenvalues -- 4.32061 4.34915 4.35860 4.37313 4.37614 Beta virt. eigenvalues -- 4.39455 4.41043 4.42662 4.43302 4.44764 Beta virt. eigenvalues -- 4.46621 4.47877 4.48807 4.49759 4.51428 Beta virt. eigenvalues -- 4.52058 4.53900 4.54731 4.55484 4.56655 Beta virt. eigenvalues -- 4.57912 4.59629 4.60486 4.61852 4.62459 Beta virt. eigenvalues -- 4.63085 4.64723 4.66889 4.67503 4.69024 Beta virt. eigenvalues -- 4.69337 4.70190 4.73645 4.74626 4.75930 Beta virt. eigenvalues -- 4.76514 4.76739 4.78950 4.81219 4.83315 Beta virt. eigenvalues -- 4.85542 4.87251 4.87422 4.90000 4.90698 Beta virt. eigenvalues -- 4.93431 4.94809 4.97915 4.99676 5.00063 Beta virt. eigenvalues -- 5.02952 5.04101 5.04552 5.06417 5.07938 Beta virt. eigenvalues -- 5.08254 5.08747 5.10070 5.12112 5.13010 Beta virt. eigenvalues -- 5.15357 5.17354 5.17978 5.18669 5.19841 Beta virt. eigenvalues -- 5.21060 5.23218 5.24653 5.25845 5.26827 Beta virt. eigenvalues -- 5.29375 5.29765 5.30420 5.31961 5.34856 Beta virt. eigenvalues -- 5.36157 5.37154 5.37788 5.38765 5.42928 Beta virt. eigenvalues -- 5.43203 5.44267 5.46269 5.49246 5.50247 Beta virt. eigenvalues -- 5.53201 5.54729 5.55899 5.57229 5.59670 Beta virt. eigenvalues -- 5.60641 5.63824 5.69451 5.72994 5.75846 Beta virt. eigenvalues -- 5.79393 5.83077 5.84782 5.85498 5.88791 Beta virt. eigenvalues -- 5.89041 5.93167 5.94413 5.96138 5.97841 Beta virt. eigenvalues -- 5.99456 6.03617 6.04597 6.06068 6.07735 Beta virt. eigenvalues -- 6.10935 6.12898 6.25878 6.33441 6.36540 Beta virt. eigenvalues -- 6.39406 6.45448 6.53021 6.54478 6.55876 Beta virt. eigenvalues -- 6.57635 6.61303 6.63074 6.65085 6.67991 Beta virt. eigenvalues -- 6.70745 6.71306 6.71495 6.74155 6.76415 Beta virt. eigenvalues -- 6.78736 6.84442 6.87040 6.93186 6.97375 Beta virt. eigenvalues -- 7.00195 7.03704 7.05116 7.08417 7.09543 Beta virt. eigenvalues -- 7.11715 7.17029 7.17254 7.20544 7.28974 Beta virt. eigenvalues -- 7.35294 7.40177 7.40845 7.43067 7.49225 Beta virt. eigenvalues -- 7.67502 7.78213 7.83322 7.88428 7.98991 Beta virt. eigenvalues -- 8.30315 8.35778 8.48604 15.60020 16.10795 Beta virt. eigenvalues -- 16.31102 16.66986 17.56171 17.67259 18.24919 Beta virt. eigenvalues -- 18.97928 19.82423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419691 0.449253 -0.002192 -0.010476 -0.054514 -0.019479 2 C 0.449253 7.334408 0.446359 0.477658 -1.019851 -0.039279 3 H -0.002192 0.446359 0.349806 0.013023 -0.085211 0.004935 4 H -0.010476 0.477658 0.013023 0.379064 -0.079441 0.006546 5 C -0.054514 -1.019851 -0.085211 -0.079441 6.722051 -0.421787 6 C -0.019479 -0.039279 0.004935 0.006546 -0.421787 6.657565 7 H -0.013818 0.016660 0.003155 0.001327 0.035781 0.287354 8 H -0.029427 -0.132612 -0.004495 -0.004323 -0.072367 0.401149 9 C 0.004493 -0.068846 -0.005407 -0.004472 0.151983 -0.202874 10 C 0.000767 -0.001374 0.001110 0.000566 -0.009634 -0.078602 11 H 0.000092 0.000629 0.000191 0.000010 -0.002553 0.008965 12 H -0.000119 -0.002219 -0.000204 0.000036 0.005724 -0.015739 13 H 0.000088 0.001966 0.000068 0.000076 -0.003716 -0.019795 14 C 0.008975 -0.097083 -0.012518 -0.047627 -0.447621 -0.138811 15 H -0.002404 -0.043356 -0.005896 -0.002254 0.069886 0.006174 16 H 0.001238 0.072485 0.003362 0.001490 -0.096081 -0.075213 17 H 0.001392 -0.064176 -0.003295 -0.019480 -0.101514 0.015263 18 O 0.026555 0.064986 0.002993 0.001347 -0.615559 0.233730 19 O -0.004236 0.033065 0.002296 0.002486 -0.127689 0.043824 20 H -0.000786 -0.005895 0.000057 -0.000379 0.006058 -0.001411 21 O -0.001005 0.001848 0.000844 0.000094 -0.014417 0.073658 22 H -0.000791 -0.008856 -0.000620 -0.000403 0.018574 -0.049339 7 8 9 10 11 12 1 H -0.013818 -0.029427 0.004493 0.000767 0.000092 -0.000119 2 C 0.016660 -0.132612 -0.068846 -0.001374 0.000629 -0.002219 3 H 0.003155 -0.004495 -0.005407 0.001110 0.000191 -0.000204 4 H 0.001327 -0.004323 -0.004472 0.000566 0.000010 0.000036 5 C 0.035781 -0.072367 0.151983 -0.009634 -0.002553 0.005724 6 C 0.287354 0.401149 -0.202874 -0.078602 0.008965 -0.015739 7 H 0.575763 -0.099666 -0.060592 0.007680 -0.001946 -0.006766 8 H -0.099666 0.644852 -0.078652 -0.026801 -0.000824 0.002358 9 C -0.060592 -0.078652 6.563591 -0.547197 -0.073659 -0.037019 10 C 0.007680 -0.026801 -0.547197 6.568280 0.416708 0.442075 11 H -0.001946 -0.000824 -0.073659 0.416708 0.354264 0.001028 12 H -0.006766 0.002358 -0.037019 0.442075 0.001028 0.369866 13 H 0.006334 -0.010536 -0.055242 0.397858 -0.010114 0.000483 14 C 0.011449 0.021298 0.016203 -0.008469 -0.001433 0.003461 15 H -0.008443 0.006778 -0.021452 0.001767 0.000120 0.001249 16 H 0.006287 -0.002217 -0.046808 -0.005343 -0.000448 -0.000886 17 H -0.000005 0.004352 0.030740 -0.004494 -0.000859 -0.000262 18 O -0.000089 -0.015218 -0.033534 0.003513 0.000209 -0.000051 19 O 0.000443 0.001094 0.013022 -0.009053 0.000648 -0.001220 20 H -0.001180 0.001340 0.002219 -0.000578 -0.000011 0.000176 21 O 0.007897 -0.019465 -0.330920 -0.041979 0.009969 -0.007668 22 H -0.009022 0.038893 0.089023 -0.011969 -0.007819 0.003773 13 14 15 16 17 18 1 H 0.000088 0.008975 -0.002404 0.001238 0.001392 0.026555 2 C 0.001966 -0.097083 -0.043356 0.072485 -0.064176 0.064986 3 H 0.000068 -0.012518 -0.005896 0.003362 -0.003295 0.002993 4 H 0.000076 -0.047627 -0.002254 0.001490 -0.019480 0.001347 5 C -0.003716 -0.447621 0.069886 -0.096081 -0.101514 -0.615559 6 C -0.019795 -0.138811 0.006174 -0.075213 0.015263 0.233730 7 H 0.006334 0.011449 -0.008443 0.006287 -0.000005 -0.000089 8 H -0.010536 0.021298 0.006778 -0.002217 0.004352 -0.015218 9 C -0.055242 0.016203 -0.021452 -0.046808 0.030740 -0.033534 10 C 0.397858 -0.008469 0.001767 -0.005343 -0.004494 0.003513 11 H -0.010114 -0.001433 0.000120 -0.000448 -0.000859 0.000209 12 H 0.000483 0.003461 0.001249 -0.000886 -0.000262 -0.000051 13 H 0.390222 0.001870 -0.000561 -0.000232 0.000535 -0.000400 14 C 0.001870 6.693812 0.399599 0.382895 0.479358 0.076103 15 H -0.000561 0.399599 0.375539 -0.014373 -0.018749 -0.004396 16 H -0.000232 0.382895 -0.014373 0.493719 -0.064039 -0.000289 17 H 0.000535 0.479358 -0.018749 -0.064039 0.536381 0.006893 18 O -0.000400 0.076103 -0.004396 -0.000289 0.006893 9.088612 19 O 0.000252 -0.035536 -0.006452 0.016007 0.002818 -0.285011 20 H -0.000260 0.018179 -0.000431 -0.010637 0.004882 0.050465 21 O 0.023078 0.013164 0.000280 -0.000337 0.001013 0.027810 22 H -0.007520 0.000906 -0.000605 0.011454 0.000777 0.004944 19 20 21 22 1 H -0.004236 -0.000786 -0.001005 -0.000791 2 C 0.033065 -0.005895 0.001848 -0.008856 3 H 0.002296 0.000057 0.000844 -0.000620 4 H 0.002486 -0.000379 0.000094 -0.000403 5 C -0.127689 0.006058 -0.014417 0.018574 6 C 0.043824 -0.001411 0.073658 -0.049339 7 H 0.000443 -0.001180 0.007897 -0.009022 8 H 0.001094 0.001340 -0.019465 0.038893 9 C 0.013022 0.002219 -0.330920 0.089023 10 C -0.009053 -0.000578 -0.041979 -0.011969 11 H 0.000648 -0.000011 0.009969 -0.007819 12 H -0.001220 0.000176 -0.007668 0.003773 13 H 0.000252 -0.000260 0.023078 -0.007520 14 C -0.035536 0.018179 0.013164 0.000906 15 H -0.006452 -0.000431 0.000280 -0.000605 16 H 0.016007 -0.010637 -0.000337 0.011454 17 H 0.002818 0.004882 0.001013 0.000777 18 O -0.285011 0.050465 0.027810 0.004944 19 O 8.611896 0.157343 -0.077150 -0.047007 20 H 0.157343 0.635532 0.001036 0.009185 21 O -0.077150 0.001036 9.219511 -0.020791 22 H -0.047007 0.009185 -0.020791 0.684174 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001325 -0.005418 -0.000692 0.001310 0.002318 0.001297 2 C -0.005418 0.044637 0.004124 0.004851 -0.030192 -0.002311 3 H -0.000692 0.004124 -0.000049 0.000933 -0.003791 -0.000792 4 H 0.001310 0.004851 0.000933 -0.005279 -0.001389 -0.000643 5 C 0.002318 -0.030192 -0.003791 -0.001389 0.051825 0.043421 6 C 0.001297 -0.002311 -0.000792 -0.000643 0.043421 -0.129878 7 H -0.001742 0.006390 0.000055 0.001389 -0.010442 0.005504 8 H 0.002390 -0.009678 -0.000508 -0.001577 0.021408 -0.011420 9 C -0.000624 -0.019809 -0.000741 -0.000500 -0.052630 0.046638 10 C 0.000196 0.004265 0.000444 -0.000030 -0.002876 0.032099 11 H 0.000046 0.000245 0.000002 -0.000005 0.000490 -0.000146 12 H 0.000012 0.000342 0.000073 -0.000028 -0.000681 0.010088 13 H -0.000047 -0.000275 -0.000001 -0.000009 -0.000435 -0.002006 14 C -0.001004 0.006346 0.000316 0.002175 -0.016551 0.006737 15 H -0.000135 0.003736 0.000369 -0.000105 0.003961 0.005995 16 H -0.000050 0.005886 0.000313 -0.000078 0.002848 0.005962 17 H 0.000510 -0.014810 -0.000992 -0.000125 -0.000834 -0.006164 18 O 0.000423 0.000093 -0.000011 -0.000449 0.000067 -0.002160 19 O 0.000124 -0.000568 -0.000015 -0.000167 0.000379 0.000725 20 H -0.000064 0.000156 0.000037 0.000055 -0.000351 0.000249 21 O -0.000043 0.000998 0.000002 0.000045 -0.000988 0.005691 22 H 0.000084 -0.000102 -0.000023 -0.000004 -0.002941 0.016309 7 8 9 10 11 12 1 H -0.001742 0.002390 -0.000624 0.000196 0.000046 0.000012 2 C 0.006390 -0.009678 -0.019809 0.004265 0.000245 0.000342 3 H 0.000055 -0.000508 -0.000741 0.000444 0.000002 0.000073 4 H 0.001389 -0.001577 -0.000500 -0.000030 -0.000005 -0.000028 5 C -0.010442 0.021408 -0.052630 -0.002876 0.000490 -0.000681 6 C 0.005504 -0.011420 0.046638 0.032099 -0.000146 0.010088 7 H 0.005447 0.004725 -0.023283 0.003379 0.000446 0.001037 8 H 0.004725 -0.014788 0.049738 -0.000943 -0.001228 0.001050 9 C -0.023283 0.049738 1.268752 -0.130743 -0.018394 -0.028520 10 C 0.003379 -0.000943 -0.130743 -0.033954 0.014567 0.004332 11 H 0.000446 -0.001228 -0.018394 0.014567 0.010156 0.003821 12 H 0.001037 0.001050 -0.028520 0.004332 0.003821 -0.002285 13 H 0.000335 -0.000105 0.015836 0.001082 -0.004281 0.000256 14 C 0.000594 0.001128 -0.014305 0.002402 0.001129 -0.000012 15 H 0.001045 -0.000196 -0.023238 0.002143 0.000138 -0.000014 16 H 0.002410 -0.001278 -0.042914 0.005472 0.001137 0.000303 17 H -0.002089 0.001626 0.034077 -0.003924 -0.000360 -0.000152 18 O 0.000372 -0.001603 0.003268 0.000030 -0.000046 -0.000020 19 O -0.000027 0.000569 -0.002135 0.000386 0.000096 -0.000011 20 H -0.000054 0.000190 -0.000330 0.000050 0.000014 0.000010 21 O 0.001929 -0.005487 -0.136957 0.020862 0.001051 0.002547 22 H -0.000298 0.002370 -0.033142 0.000473 0.000495 -0.000517 13 14 15 16 17 18 1 H -0.000047 -0.001004 -0.000135 -0.000050 0.000510 0.000423 2 C -0.000275 0.006346 0.003736 0.005886 -0.014810 0.000093 3 H -0.000001 0.000316 0.000369 0.000313 -0.000992 -0.000011 4 H -0.000009 0.002175 -0.000105 -0.000078 -0.000125 -0.000449 5 C -0.000435 -0.016551 0.003961 0.002848 -0.000834 0.000067 6 C -0.002006 0.006737 0.005995 0.005962 -0.006164 -0.002160 7 H 0.000335 0.000594 0.001045 0.002410 -0.002089 0.000372 8 H -0.000105 0.001128 -0.000196 -0.001278 0.001626 -0.001603 9 C 0.015836 -0.014305 -0.023238 -0.042914 0.034077 0.003268 10 C 0.001082 0.002402 0.002143 0.005472 -0.003924 0.000030 11 H -0.004281 0.001129 0.000138 0.001137 -0.000360 -0.000046 12 H 0.000256 -0.000012 -0.000014 0.000303 -0.000152 -0.000020 13 H 0.027385 -0.000550 -0.000029 -0.000657 0.000240 0.000075 14 C -0.000550 0.039391 -0.003867 0.009414 -0.020019 0.000206 15 H -0.000029 -0.003867 0.001308 0.006081 -0.010568 -0.000654 16 H -0.000657 0.009414 0.006081 0.014922 -0.023521 0.000304 17 H 0.000240 -0.020019 -0.010568 -0.023521 0.054145 0.000143 18 O 0.000075 0.000206 -0.000654 0.000304 0.000143 -0.000477 19 O -0.000039 -0.000473 0.000056 0.000073 0.000720 0.000309 20 H -0.000008 -0.000313 0.000084 -0.000150 -0.000106 -0.000768 21 O 0.000870 0.003782 0.001523 0.005204 -0.003487 0.000010 22 H 0.000613 -0.000834 -0.000186 -0.001118 0.000617 0.000398 19 20 21 22 1 H 0.000124 -0.000064 -0.000043 0.000084 2 C -0.000568 0.000156 0.000998 -0.000102 3 H -0.000015 0.000037 0.000002 -0.000023 4 H -0.000167 0.000055 0.000045 -0.000004 5 C 0.000379 -0.000351 -0.000988 -0.002941 6 C 0.000725 0.000249 0.005691 0.016309 7 H -0.000027 -0.000054 0.001929 -0.000298 8 H 0.000569 0.000190 -0.005487 0.002370 9 C -0.002135 -0.000330 -0.136957 -0.033142 10 C 0.000386 0.000050 0.020862 0.000473 11 H 0.000096 0.000014 0.001051 0.000495 12 H -0.000011 0.000010 0.002547 -0.000517 13 H -0.000039 -0.000008 0.000870 0.000613 14 C -0.000473 -0.000313 0.003782 -0.000834 15 H 0.000056 0.000084 0.001523 -0.000186 16 H 0.000073 -0.000150 0.005204 -0.001118 17 H 0.000720 -0.000106 -0.003487 0.000617 18 O 0.000309 -0.000768 0.000010 0.000398 19 O -0.000568 0.001602 0.000922 -0.000513 20 H 0.001602 -0.001090 -0.000121 0.000288 21 O 0.000922 -0.000121 0.205822 0.014559 22 H -0.000513 0.000288 0.014559 -0.020448 Mulliken charges and spin densities: 1 2 1 H 0.226704 -0.002434 2 C -1.415770 -0.001094 3 H 0.291642 -0.000948 4 H 0.285132 0.000371 5 C 2.141899 0.002616 6 C -0.676834 0.025195 7 H 0.241401 -0.002877 8 H 0.374492 0.036384 9 C 0.695403 0.890041 10 C -1.094832 -0.080286 11 H 0.306833 0.009371 12 H 0.241924 -0.008368 13 H 0.285545 0.038251 14 C -1.338173 0.015694 15 H 0.267980 -0.012555 16 H 0.327968 -0.009435 17 H 0.192469 0.004927 18 O -0.633612 -0.000490 19 O -0.291841 0.001443 20 H 0.135097 -0.000620 21 O -0.866470 0.118733 22 H 0.303041 -0.023920 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.612291 -0.004105 5 C 2.141899 0.002616 6 C -0.060942 0.058702 9 C 0.695403 0.890041 10 C -0.260529 -0.041032 14 C -0.549755 -0.001369 18 O -0.633612 -0.000490 19 O -0.156743 0.000822 21 O -0.563429 0.094814 Electronic spatial extent (au): = 1354.7699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7599 Y= -1.4128 Z= 1.3961 Tot= 2.6538 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.6708 YY= -53.3793 ZZ= -56.1643 XY= 3.1501 XZ= 3.0844 YZ= 3.4949 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2660 YY= 3.0255 ZZ= 0.2405 XY= 3.1501 XZ= 3.0844 YZ= 3.4949 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.5906 YYY= 21.0883 ZZZ= -3.1937 XYY= 11.1112 XXY= -2.0939 XXZ= 5.0076 XZZ= 3.1393 YZZ= 6.1767 YYZ= 7.7897 XYZ= 5.5548 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1046.7719 YYYY= -448.2507 ZZZZ= -246.2313 XXXY= 17.2646 XXXZ= 2.3992 YYYX= 23.6792 YYYZ= 12.6101 ZZZX= -2.0040 ZZZY= 1.3498 XXYY= -260.7528 XXZZ= -212.7358 YYZZ= -119.1655 XXYZ= 8.7954 YYXZ= 8.9089 ZZXY= 2.5136 N-N= 5.109791327606D+02 E-N=-2.102372625978D+03 KE= 4.593182858647D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.09129 -0.03258 -0.03045 2 C(13) -0.00160 -1.79437 -0.64028 -0.59854 3 H(1) 0.00007 0.31214 0.11138 0.10412 4 H(1) 0.00006 0.27517 0.09819 0.09179 5 C(13) 0.03175 35.69578 12.73714 11.90683 6 C(13) -0.01162 -13.06691 -4.66260 -4.35865 7 H(1) 0.00031 1.37924 0.49215 0.46006 8 H(1) 0.01718 76.81037 27.40785 25.62118 9 C(13) 0.09325 104.83622 37.40817 34.96960 10 C(13) -0.01357 -15.25253 -5.44248 -5.08770 11 H(1) 0.00707 31.58552 11.27050 10.53580 12 H(1) 0.00347 15.52980 5.54142 5.18018 13 H(1) 0.02387 106.69248 38.07053 35.58878 14 C(13) 0.00209 2.34615 0.83716 0.78259 15 H(1) 0.00025 1.12897 0.40285 0.37659 16 H(1) 0.00036 1.62394 0.57946 0.54169 17 H(1) 0.00029 1.31778 0.47022 0.43956 18 O(17) 0.00112 -0.67657 -0.24142 -0.22568 19 O(17) -0.00080 0.48224 0.17207 0.16086 20 H(1) 0.00002 0.08527 0.03043 0.02844 21 O(17) 0.01752 -10.62249 -3.79037 -3.54328 22 H(1) -0.00165 -7.38175 -2.63399 -2.46229 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002369 -0.001341 -0.001028 2 Atom 0.003042 -0.002079 -0.000963 3 Atom 0.001543 0.000410 -0.001953 4 Atom 0.002458 -0.001235 -0.001224 5 Atom 0.039840 -0.022005 -0.017834 6 Atom 0.024588 -0.012092 -0.012496 7 Atom -0.002517 0.006484 -0.003967 8 Atom 0.002505 -0.006222 0.003717 9 Atom -0.414298 -0.519189 0.933487 10 Atom 0.015873 -0.004895 -0.010979 11 Atom 0.015702 -0.008358 -0.007344 12 Atom -0.001032 0.008998 -0.007966 13 Atom 0.007466 -0.003996 -0.003470 14 Atom 0.010015 -0.008440 -0.001575 15 Atom 0.002541 -0.001500 -0.001041 16 Atom 0.006077 -0.006441 0.000364 17 Atom 0.003316 -0.002934 -0.000381 18 Atom 0.003264 -0.000386 -0.002878 19 Atom 0.001895 0.002699 -0.004594 20 Atom 0.002015 0.000388 -0.002403 21 Atom -0.291938 -0.359281 0.651220 22 Atom 0.009485 0.002504 -0.011989 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002119 -0.001423 0.000721 2 Atom -0.002331 -0.001540 0.000800 3 Atom -0.003008 -0.000264 0.000276 4 Atom -0.001187 -0.000182 0.000200 5 Atom 0.003081 0.012541 0.002344 6 Atom -0.013056 -0.018402 0.006726 7 Atom -0.012791 -0.005302 0.007793 8 Atom -0.003888 -0.010423 0.002559 9 Atom -0.022577 0.383000 -0.090167 10 Atom 0.012436 0.004258 0.001591 11 Atom 0.003674 -0.006386 -0.002008 12 Atom 0.013426 -0.001068 -0.001257 13 Atom 0.007220 0.006222 0.002530 14 Atom -0.002627 0.001323 0.000341 15 Atom -0.004375 0.006194 -0.003873 16 Atom 0.002958 0.011603 0.003572 17 Atom -0.000174 0.002947 0.000135 18 Atom 0.006415 0.000398 0.002897 19 Atom 0.001790 0.000646 -0.001666 20 Atom 0.003452 0.000748 0.000632 21 Atom -0.012099 0.221800 -0.116642 22 Atom 0.026724 -0.007172 -0.009735 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0023 -1.231 -0.439 -0.411 0.3901 0.9170 -0.0831 1 H(1) Bbb -0.0015 -0.823 -0.294 -0.275 0.3177 -0.0494 0.9469 Bcc 0.0039 2.055 0.733 0.685 0.8642 -0.3958 -0.3106 Baa -0.0030 -0.403 -0.144 -0.134 0.3311 0.9363 -0.1172 2 C(13) Bbb -0.0015 -0.200 -0.071 -0.067 0.3237 0.0040 0.9461 Bcc 0.0045 0.603 0.215 0.201 0.8863 -0.3512 -0.3018 Baa -0.0021 -1.121 -0.400 -0.374 0.5860 0.7388 -0.3328 3 H(1) Bbb -0.0020 -1.046 -0.373 -0.349 0.2587 0.2186 0.9409 Bcc 0.0041 2.167 0.773 0.723 0.7679 -0.6374 -0.0630 Baa -0.0016 -0.871 -0.311 -0.291 0.2491 0.9093 -0.3333 4 H(1) Bbb -0.0012 -0.634 -0.226 -0.211 0.1463 0.3049 0.9411 Bcc 0.0028 1.505 0.537 0.502 0.9574 -0.2832 -0.0571 Baa -0.0232 -3.113 -1.111 -1.038 0.0608 0.8548 -0.5155 5 C(13) Bbb -0.0194 -2.608 -0.931 -0.870 -0.2029 0.5162 0.8321 Bcc 0.0426 5.722 2.042 1.909 0.9773 0.0540 0.2048 Baa -0.0204 -2.743 -0.979 -0.915 0.2929 -0.2788 0.9146 6 C(13) Bbb -0.0161 -2.165 -0.772 -0.722 0.3668 0.9161 0.1617 Bcc 0.0366 4.908 1.751 1.637 0.8830 -0.2881 -0.3706 Baa -0.0116 -6.180 -2.205 -2.062 0.8071 0.5890 -0.0407 7 H(1) Bbb -0.0078 -4.145 -1.479 -1.383 0.2515 -0.2807 0.9262 Bcc 0.0194 10.325 3.684 3.444 -0.5341 0.7578 0.3747 Baa -0.0083 -4.439 -1.584 -1.481 0.6246 0.6720 0.3980 8 H(1) Bbb -0.0062 -3.320 -1.185 -1.107 -0.3876 0.7091 -0.5890 Bcc 0.0145 7.759 2.769 2.588 -0.6780 0.2136 0.7033 Baa -0.5249 -70.435 -25.133 -23.494 -0.1091 0.9900 0.0899 9 C(13) Bbb -0.5154 -69.158 -24.677 -23.069 0.9608 0.1282 -0.2460 Bcc 1.0403 139.593 49.810 46.563 0.2550 -0.0595 0.9651 Baa -0.0117 -1.573 -0.561 -0.525 -0.2565 0.2496 0.9338 10 C(13) Bbb -0.0106 -1.420 -0.507 -0.474 -0.3571 0.8733 -0.3315 Bcc 0.0223 2.993 1.068 0.998 0.8981 0.4185 0.1349 Baa -0.0100 -5.337 -1.904 -1.780 0.0774 0.6973 0.7126 11 H(1) Bbb -0.0080 -4.257 -1.519 -1.420 -0.2851 0.7004 -0.6544 Bcc 0.0180 9.593 3.423 3.200 0.9554 0.1526 -0.2530 Baa -0.0104 -5.528 -1.972 -1.844 0.8218 -0.5654 0.0698 12 H(1) Bbb -0.0081 -4.299 -1.534 -1.434 -0.0221 0.0908 0.9956 Bcc 0.0184 9.826 3.506 3.278 0.5693 0.8198 -0.0621 Baa -0.0076 -4.050 -1.445 -1.351 -0.4993 0.8315 0.2434 13 H(1) Bbb -0.0060 -3.200 -1.142 -1.067 -0.2073 -0.3875 0.8983 Bcc 0.0136 7.250 2.587 2.418 0.8413 0.3980 0.3659 Baa -0.0088 -1.187 -0.424 -0.396 0.1426 0.9871 -0.0722 14 C(13) Bbb -0.0017 -0.224 -0.080 -0.075 -0.0930 0.0860 0.9919 Bcc 0.0105 1.411 0.503 0.471 0.9854 -0.1347 0.1041 Baa -0.0058 -3.108 -1.109 -1.037 -0.4828 0.2604 0.8361 15 H(1) Bbb -0.0043 -2.292 -0.818 -0.765 0.5176 0.8550 0.0326 Bcc 0.0101 5.400 1.927 1.801 0.7064 -0.4485 0.5476 Baa -0.0092 -4.924 -1.757 -1.643 -0.4824 -0.4506 0.7512 16 H(1) Bbb -0.0069 -3.657 -1.305 -1.220 -0.4236 0.8706 0.2502 Bcc 0.0161 8.581 3.062 2.862 0.7667 0.1976 0.6108 Baa -0.0030 -1.589 -0.567 -0.530 0.1084 0.9788 -0.1738 17 H(1) Bbb -0.0020 -1.051 -0.375 -0.351 -0.4716 0.2045 0.8578 Bcc 0.0049 2.640 0.942 0.880 0.8751 -0.0110 0.4838 Baa -0.0065 0.471 0.168 0.157 -0.4518 0.7212 -0.5251 18 O(17) Bbb -0.0020 0.143 0.051 0.048 -0.4548 0.3202 0.8311 Bcc 0.0085 -0.615 -0.219 -0.205 0.7675 0.6143 0.1833 Baa -0.0051 0.370 0.132 0.123 -0.1496 0.2390 0.9594 19 O(17) Bbb 0.0009 -0.064 -0.023 -0.021 0.7967 -0.5455 0.2602 Bcc 0.0042 -0.306 -0.109 -0.102 0.5856 0.8033 -0.1088 Baa -0.0025 -1.355 -0.483 -0.452 -0.0059 -0.2044 0.9789 20 H(1) Bbb -0.0023 -1.248 -0.445 -0.416 -0.6299 0.7610 0.1551 Bcc 0.0049 2.603 0.929 0.868 0.7767 0.6157 0.1333 Baa -0.3771 27.286 9.736 9.101 -0.3253 0.9292 0.1756 21 O(17) Bbb -0.3363 24.337 8.684 8.118 0.9207 0.3535 -0.1650 Bcc 0.7134 -51.623 -18.420 -17.220 0.2154 -0.1080 0.9705 Baa -0.0219 -11.667 -4.163 -3.892 -0.5669 0.7541 0.3316 22 H(1) Bbb -0.0140 -7.470 -2.666 -2.492 0.3962 -0.1033 0.9123 Bcc 0.0359 19.138 6.829 6.384 0.7222 0.6486 -0.2402 --------------------------------------------------------------------------------- 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,1.9987953 575,-1.5370802073,-1.5645657152\C,1.9929612152,-1.4911459925,-0.475989 0744\H,1.697818638,-2.46482965,-0.0876200981\H,3.0018647658,-1.2701583 75,-0.1302843317\C,1.0124312862,-0.4298439994,0.0112941249\C,-0.375425 4345,-0.6836275912,-0.6280807051\H,-0.5131334558,-1.7655003665,-0.6524 107116\H,-0.3009407586,-0.3593259574,-1.6769225379\C,-1.5881237808,-0. 1046988306,0.0262402082\C,-2.8631828762,-0.8659350963,0.0705810656\H,- 3.5499843035,-0.4167614244,0.7884509741\H,-2.6913153801,-1.9029091835, 0.3579268912\H,-3.3730084593,-0.8707533843,-0.9041571467\C,0.961284434 1,-0.3878978009,1.5301669801\H,0.5603573033,-1.327047694,1.910351652\H ,0.3047004064,0.4045575487,1.8862508115\H,1.9624105033,-0.2469523125,1 .9396386276\O,1.6356988133,0.7641904078,-0.5115509575\O,0.8942384423,1 .9299534115,-0.1755250193\H,1.3480688185,2.2474162402,0.6115663377\O,- 1.7760491288,1.2440293519,-0.0212598839\H,-0.9154574065,1.6705719058,- 0.1307274913\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0354727\S2=0. 754195\S2-1=0.\S2A=0.750014\RMSD=5.771e-09\RMSF=7.511e-06\Dipole=0.701 3696,-0.5516011,0.5421178\Quadrupole=-2.4150779,2.2767316,0.1383463,2. 3339619,2.3025359,2.5927683\PG=C01 [X(C6H13O3)]\\@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 6 days 13 hours 5 minutes 40.1 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 03:03:19 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-p010.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.9987953575,-1.5370802073,-1.5645657152 C,0,1.9929612152,-1.4911459925,-0.4759890744 H,0,1.697818638,-2.46482965,-0.0876200981 H,0,3.0018647658,-1.270158375,-0.1302843317 C,0,1.0124312862,-0.4298439994,0.0112941249 C,0,-0.3754254345,-0.6836275912,-0.6280807051 H,0,-0.5131334558,-1.7655003665,-0.6524107116 H,0,-0.3009407586,-0.3593259574,-1.6769225379 C,0,-1.5881237808,-0.1046988306,0.0262402082 C,0,-2.8631828762,-0.8659350963,0.0705810656 H,0,-3.5499843035,-0.4167614244,0.7884509741 H,0,-2.6913153801,-1.9029091835,0.3579268912 H,0,-3.3730084593,-0.8707533843,-0.9041571467 C,0,0.9612844341,-0.3878978009,1.5301669801 H,0,0.5603573033,-1.327047694,1.910351652 H,0,0.3047004064,0.4045575487,1.8862508115 H,0,1.9624105033,-0.2469523125,1.9396386276 O,0,1.6356988133,0.7641904078,-0.5115509575 O,0,0.8942384423,1.9299534115,-0.1755250193 H,0,1.3480688185,2.2474162402,0.6115663377 O,0,-1.7760491288,1.2440293519,-0.0212598839 H,0,-0.9154574065,1.6705719058,-0.1307274913 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.089 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5249 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.549 calculate D2E/DX2 analytically ! ! R6 R(5,14) 1.5203 calculate D2E/DX2 analytically ! ! R7 R(5,18) 1.4448 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0909 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.1004 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4946 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4857 calculate D2E/DX2 analytically ! ! R12 R(9,21) 1.3626 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0903 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.1 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0896 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.089 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0908 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4219 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9624 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9667 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6661 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.7063 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.6129 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6183 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.5145 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.6711 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.281 calculate D2E/DX2 analytically ! ! A8 A(2,5,14) 111.1057 calculate D2E/DX2 analytically ! ! A9 A(2,5,18) 100.4954 calculate D2E/DX2 analytically ! ! A10 A(6,5,14) 112.7529 calculate D2E/DX2 analytically ! ! A11 A(6,5,18) 111.8719 calculate D2E/DX2 analytically ! ! A12 A(14,5,18) 110.6856 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 106.5468 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 106.5295 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 118.8687 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.235 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 106.9467 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.9804 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 120.7268 calculate D2E/DX2 analytically ! ! A20 A(6,9,21) 118.688 calculate D2E/DX2 analytically ! ! A21 A(10,9,21) 112.945 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 110.437 calculate D2E/DX2 analytically ! ! A23 A(9,10,12) 111.1067 calculate D2E/DX2 analytically ! ! A24 A(9,10,13) 111.9355 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 108.5281 calculate D2E/DX2 analytically ! ! A26 A(11,10,13) 107.0543 calculate D2E/DX2 analytically ! ! A27 A(12,10,13) 107.6133 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 109.7052 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 111.5332 calculate D2E/DX2 analytically ! ! A30 A(5,14,17) 110.3484 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 106.9339 calculate D2E/DX2 analytically ! ! A32 A(15,14,17) 108.548 calculate D2E/DX2 analytically ! ! A33 A(16,14,17) 109.6698 calculate D2E/DX2 analytically ! ! A34 A(5,18,19) 111.5366 calculate D2E/DX2 analytically ! ! A35 A(18,19,20) 102.5811 calculate D2E/DX2 analytically ! ! A36 A(9,21,22) 108.5366 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 53.0761 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,14) 178.1216 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,18) -64.7113 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -66.6653 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,14) 58.3802 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,18) 175.5473 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 173.6162 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,14) -61.3383 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,18) 55.8289 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 38.2834 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -74.8206 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 159.0153 calculate D2E/DX2 analytically ! ! D13 D(14,5,6,7) -85.7995 calculate D2E/DX2 analytically ! ! D14 D(14,5,6,8) 161.0965 calculate D2E/DX2 analytically ! ! D15 D(14,5,6,9) 34.9325 calculate D2E/DX2 analytically ! ! D16 D(18,5,6,7) 148.6714 calculate D2E/DX2 analytically ! ! D17 D(18,5,6,8) 35.5675 calculate D2E/DX2 analytically ! ! D18 D(18,5,6,9) -90.5966 calculate D2E/DX2 analytically ! ! D19 D(2,5,14,15) -64.8549 calculate D2E/DX2 analytically ! ! D20 D(2,5,14,16) 176.8561 calculate D2E/DX2 analytically ! ! D21 D(2,5,14,17) 54.6966 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,15) 58.2169 calculate D2E/DX2 analytically ! ! D23 D(6,5,14,16) -60.0721 calculate D2E/DX2 analytically ! ! D24 D(6,5,14,17) 177.7684 calculate D2E/DX2 analytically ! ! D25 D(18,5,14,15) -175.6145 calculate D2E/DX2 analytically ! ! D26 D(18,5,14,16) 66.0964 calculate D2E/DX2 analytically ! ! D27 D(18,5,14,17) -56.0631 calculate D2E/DX2 analytically ! ! D28 D(2,5,18,19) -179.6712 calculate D2E/DX2 analytically ! ! D29 D(6,5,18,19) 64.465 calculate D2E/DX2 analytically ! ! D30 D(14,5,18,19) -62.1936 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -142.0866 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,21) 70.5366 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) -21.5579 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,21) -168.9346 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) 93.9015 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,21) -53.4752 calculate D2E/DX2 analytically ! ! D37 D(6,9,10,11) 165.6818 calculate D2E/DX2 analytically ! ! D38 D(6,9,10,12) 45.1952 calculate D2E/DX2 analytically ! ! D39 D(6,9,10,13) -75.1438 calculate D2E/DX2 analytically ! ! D40 D(21,9,10,11) -45.22 calculate D2E/DX2 analytically ! ! D41 D(21,9,10,12) -165.7066 calculate D2E/DX2 analytically ! ! D42 D(21,9,10,13) 73.9543 calculate D2E/DX2 analytically ! ! D43 D(6,9,21,22) -25.0379 calculate D2E/DX2 analytically ! ! D44 D(10,9,21,22) -174.823 calculate D2E/DX2 analytically ! ! D45 D(5,18,19,20) 96.3308 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.998795 -1.537080 -1.564566 2 6 0 1.992961 -1.491146 -0.475989 3 1 0 1.697819 -2.464830 -0.087620 4 1 0 3.001865 -1.270158 -0.130284 5 6 0 1.012431 -0.429844 0.011294 6 6 0 -0.375425 -0.683628 -0.628081 7 1 0 -0.513133 -1.765500 -0.652411 8 1 0 -0.300941 -0.359326 -1.676923 9 6 0 -1.588124 -0.104699 0.026240 10 6 0 -2.863183 -0.865935 0.070581 11 1 0 -3.549984 -0.416761 0.788451 12 1 0 -2.691315 -1.902909 0.357927 13 1 0 -3.373008 -0.870753 -0.904157 14 6 0 0.961284 -0.387898 1.530167 15 1 0 0.560357 -1.327048 1.910352 16 1 0 0.304700 0.404558 1.886251 17 1 0 1.962411 -0.246952 1.939639 18 8 0 1.635699 0.764190 -0.511551 19 8 0 0.894238 1.929953 -0.175525 20 1 0 1.348069 2.247416 0.611566 21 8 0 -1.776049 1.244029 -0.021260 22 1 0 -0.915457 1.670572 -0.130727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089561 0.000000 3 H 1.769936 1.089036 0.000000 4 H 1.770468 1.089144 1.769066 0.000000 5 C 2.163844 1.524876 2.149583 2.164259 0.000000 6 C 2.691154 2.506885 2.786238 3.463800 1.548984 7 H 2.682161 2.527233 2.386705 3.587923 2.133502 8 H 2.586216 2.825817 3.309693 3.759020 2.140092 9 C 4.177124 3.872808 4.047295 4.738227 2.620845 10 C 5.173294 4.926638 4.835724 5.882391 3.900522 11 H 6.130315 5.785962 5.701010 6.670764 4.628151 12 H 5.082022 4.775711 4.447332 5.749002 4.000977 13 H 5.453110 5.418657 5.377834 6.434082 4.501615 14 C 3.460407 2.511210 2.733745 2.774788 1.520313 15 H 3.766732 2.788172 2.565201 3.182513 2.148433 16 H 4.306745 3.467578 3.751044 3.761088 2.170846 17 H 3.734328 2.717390 3.016416 2.532192 2.157411 18 O 2.556663 2.283735 3.257322 2.479990 1.444835 19 O 3.894843 3.605744 4.468511 3.832082 2.370130 20 H 4.413775 3.946582 4.776657 3.957109 2.764182 21 O 4.936174 4.679039 5.082105 5.400138 3.252466 22 H 4.564843 4.309822 4.892097 4.898296 2.854588 6 7 8 9 10 6 C 0.000000 7 H 1.090873 0.000000 8 H 1.100358 1.752706 0.000000 9 C 1.494634 2.091515 2.149986 0.000000 10 C 2.590425 2.618142 3.142532 1.485672 0.000000 11 H 3.486489 3.621829 4.078927 2.127732 1.090317 12 H 2.796820 2.405024 3.498164 2.135558 1.089689 13 H 3.016080 3.007130 3.208789 2.153669 1.100027 14 C 2.555833 2.972430 3.446658 2.973463 4.121342 15 H 2.780884 2.812894 3.814034 3.108051 3.913823 16 H 2.822868 3.438431 3.694120 2.702178 3.866044 17 H 3.499906 3.892689 4.267892 4.035793 5.211801 18 O 2.480802 3.322146 2.524075 3.381896 4.820386 19 O 2.940690 3.983026 2.987214 3.215998 4.689965 20 H 3.619140 4.600566 3.840771 3.807398 5.265004 21 O 2.458829 3.324241 2.736405 1.362586 2.375341 22 H 2.466019 3.498658 2.624659 1.904916 3.204376 11 12 13 14 15 11 H 0.000000 12 H 1.769548 0.000000 13 H 1.761349 1.767175 0.000000 14 C 4.571928 4.124426 4.994515 0.000000 15 H 4.356856 3.648974 4.858089 1.089626 0.000000 16 H 4.091250 4.078761 4.789398 1.088983 1.750542 17 H 5.633877 5.186634 6.078075 1.090773 1.770090 18 O 5.475031 5.156788 5.283401 2.439417 3.375685 19 O 5.117366 5.275567 5.155993 2.878596 3.882063 20 H 5.578535 5.797082 5.857386 2.817501 3.883829 21 O 2.561387 3.299199 2.793223 3.544447 3.974966 22 H 3.484621 4.020227 3.618851 3.243151 3.915323 16 17 18 19 20 16 H 0.000000 17 H 1.781942 0.000000 18 O 2.765926 2.671606 0.000000 19 O 2.631598 3.217736 1.421858 0.000000 20 H 2.471754 2.891897 1.882573 0.962423 0.000000 21 O 2.944967 4.477078 3.480037 2.761291 3.341761 22 H 2.675776 4.030563 2.734036 1.828739 2.450979 21 22 21 O 0.000000 22 H 0.966716 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 1.997983 -1.550087 -1.542540 2 6 0 1.981936 -1.503251 -0.454104 3 1 0 1.676537 -2.474630 -0.067898 4 1 0 2.988910 -1.288747 -0.098821 5 6 0 1.003875 -0.435025 0.022902 6 6 0 -0.379407 -0.680021 -0.629677 7 1 0 -0.524118 -1.760967 -0.654550 8 1 0 -0.292618 -0.357057 -1.677986 9 6 0 -1.594466 -0.092471 0.012465 10 6 0 -2.874965 -0.845122 0.045029 11 1 0 -3.565648 -0.390793 0.755897 12 1 0 -2.712834 -1.882995 0.334778 13 1 0 -3.375368 -0.847301 -0.934590 14 6 0 0.938334 -0.391533 1.541179 15 1 0 0.527468 -1.327677 1.918153 16 1 0 0.283664 0.405581 1.890320 17 1 0 1.936378 -0.256966 1.960209 18 8 0 1.640153 0.754397 -0.494761 19 8 0 0.903306 1.925362 -0.166769 20 1 0 1.351626 2.240404 0.624442 21 8 0 -1.772883 1.257446 -0.037832 22 1 0 -0.908435 1.678133 -0.139284 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2412771 1.1998962 0.9553514 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 510.9936833996 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 = 510.9791327606 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.78D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p010.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 = 0.7542 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) = -462.035472736 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -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 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 0.11381813D+03 **** Warning!!: The largest beta MO coefficient is 0.10998588D+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= 7.12D+01 1.03D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 6.62D+00 4.68D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 3.25D-01 1.12D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 5.40D-03 1.43D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 6.16D-05 7.72D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 5.67D-07 6.44D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 6.59D-09 5.90D-06. 49 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 7.60D-11 5.08D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 7.67D-13 5.36D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 1.88D-14 6.00D-09. 2 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.68D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 520 with 69 vectors. Isotropic polarizability for W= 0.000000 91.14 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 -- -19.33011 -19.32235 -19.25771 -10.35972 -10.32310 Alpha occ. eigenvalues -- -10.28918 -10.28583 -10.28338 -10.27034 -1.25079 Alpha occ. eigenvalues -- -1.14277 -1.03716 -0.90152 -0.85716 -0.80408 Alpha occ. eigenvalues -- -0.79633 -0.69271 -0.67467 -0.62441 -0.60284 Alpha occ. eigenvalues -- -0.58178 -0.55937 -0.54944 -0.52512 -0.50323 Alpha occ. eigenvalues -- -0.49103 -0.48649 -0.47674 -0.46951 -0.46396 Alpha occ. eigenvalues -- -0.44769 -0.44577 -0.42979 -0.40561 -0.39487 Alpha occ. eigenvalues -- -0.37144 -0.22614 Alpha virt. eigenvalues -- 0.02644 0.03205 0.03589 0.03948 0.05057 Alpha virt. eigenvalues -- 0.05375 0.05528 0.05988 0.06144 0.07369 Alpha virt. eigenvalues -- 0.07548 0.07997 0.08201 0.09054 0.10120 Alpha virt. eigenvalues -- 0.11063 0.11181 0.11909 0.11941 0.12605 Alpha virt. eigenvalues -- 0.12788 0.13043 0.13627 0.13767 0.14282 Alpha virt. eigenvalues -- 0.14924 0.15194 0.15560 0.16147 0.16260 Alpha virt. eigenvalues -- 0.16458 0.17245 0.17490 0.17948 0.19007 Alpha virt. eigenvalues -- 0.19305 0.20215 0.20557 0.21374 0.21552 Alpha virt. eigenvalues -- 0.21865 0.22519 0.23102 0.23538 0.24066 Alpha virt. eigenvalues -- 0.24750 0.24994 0.25228 0.25834 0.26319 Alpha virt. eigenvalues -- 0.27111 0.27956 0.28236 0.28477 0.29083 Alpha virt. eigenvalues -- 0.29629 0.29917 0.30374 0.30871 0.31120 Alpha virt. eigenvalues -- 0.31289 0.32603 0.32772 0.33136 0.33949 Alpha virt. eigenvalues -- 0.34179 0.34716 0.35444 0.35622 0.35996 Alpha virt. eigenvalues -- 0.36674 0.36877 0.37252 0.37536 0.37758 Alpha virt. eigenvalues -- 0.38256 0.38345 0.38530 0.39261 0.40367 Alpha virt. eigenvalues -- 0.40691 0.40955 0.41541 0.41893 0.42306 Alpha virt. eigenvalues -- 0.42878 0.43152 0.43546 0.43574 0.44223 Alpha virt. eigenvalues -- 0.45151 0.45492 0.45910 0.46483 0.46568 Alpha virt. eigenvalues -- 0.47028 0.47489 0.47939 0.48056 0.48633 Alpha virt. eigenvalues -- 0.49399 0.49543 0.50145 0.50252 0.50434 Alpha virt. eigenvalues -- 0.51095 0.52014 0.52122 0.52495 0.52725 Alpha virt. eigenvalues -- 0.53426 0.54065 0.54971 0.55047 0.56015 Alpha virt. eigenvalues -- 0.56268 0.56776 0.57244 0.57893 0.58910 Alpha virt. eigenvalues -- 0.59343 0.59454 0.60246 0.60840 0.61439 Alpha virt. eigenvalues -- 0.62063 0.62775 0.63212 0.64048 0.64352 Alpha virt. eigenvalues -- 0.64680 0.65278 0.65638 0.66578 0.68018 Alpha virt. eigenvalues -- 0.68640 0.69530 0.70360 0.70589 0.70800 Alpha virt. eigenvalues -- 0.72380 0.73601 0.74408 0.74594 0.74920 Alpha virt. eigenvalues -- 0.75602 0.76331 0.77043 0.77815 0.78078 Alpha virt. eigenvalues -- 0.78821 0.79680 0.80226 0.80873 0.81233 Alpha virt. eigenvalues -- 0.81727 0.82143 0.82984 0.83640 0.84051 Alpha virt. eigenvalues -- 0.84377 0.85370 0.85743 0.86522 0.87039 Alpha virt. eigenvalues -- 0.87581 0.88502 0.88867 0.89126 0.89718 Alpha virt. eigenvalues -- 0.90228 0.90661 0.91813 0.92188 0.92741 Alpha virt. eigenvalues -- 0.93264 0.93763 0.94174 0.94481 0.95611 Alpha virt. eigenvalues -- 0.96174 0.96787 0.97057 0.97732 0.98742 Alpha virt. eigenvalues -- 0.98949 0.99350 0.99975 1.00470 1.00960 Alpha virt. eigenvalues -- 1.01563 1.02804 1.03042 1.03475 1.04251 Alpha virt. eigenvalues -- 1.05037 1.05558 1.06693 1.07178 1.07508 Alpha virt. eigenvalues -- 1.08704 1.08924 1.09262 1.10434 1.10859 Alpha virt. eigenvalues -- 1.11720 1.12139 1.13394 1.13611 1.13820 Alpha virt. eigenvalues -- 1.14677 1.15672 1.16083 1.16863 1.17434 Alpha virt. eigenvalues -- 1.17653 1.18501 1.18679 1.19092 1.20896 Alpha virt. eigenvalues -- 1.20972 1.21864 1.22876 1.23328 1.24307 Alpha virt. eigenvalues -- 1.24476 1.25697 1.25706 1.26141 1.26685 Alpha virt. eigenvalues -- 1.27626 1.28592 1.30369 1.31220 1.31375 Alpha virt. eigenvalues -- 1.32064 1.32302 1.32515 1.33167 1.34728 Alpha virt. eigenvalues -- 1.35140 1.36101 1.36681 1.37209 1.38572 Alpha virt. eigenvalues -- 1.38682 1.40356 1.40738 1.41115 1.42851 Alpha virt. eigenvalues -- 1.43251 1.44311 1.45017 1.45155 1.46009 Alpha virt. eigenvalues -- 1.47042 1.48322 1.48792 1.49572 1.50395 Alpha virt. eigenvalues -- 1.50989 1.51316 1.52150 1.52664 1.53397 Alpha virt. eigenvalues -- 1.54282 1.55206 1.55736 1.56277 1.57043 Alpha virt. eigenvalues -- 1.57297 1.58003 1.58331 1.59260 1.59736 Alpha virt. eigenvalues -- 1.60080 1.60685 1.61496 1.61809 1.62436 Alpha virt. eigenvalues -- 1.63050 1.63382 1.64884 1.65258 1.65754 Alpha virt. eigenvalues -- 1.65953 1.66986 1.67439 1.68371 1.68600 Alpha virt. eigenvalues -- 1.68984 1.69720 1.70372 1.71165 1.71298 Alpha virt. eigenvalues -- 1.72577 1.73301 1.73634 1.74972 1.75729 Alpha virt. eigenvalues -- 1.76279 1.76550 1.77331 1.79125 1.79532 Alpha virt. eigenvalues -- 1.80682 1.81875 1.82930 1.83719 1.84790 Alpha virt. eigenvalues -- 1.85282 1.85686 1.86823 1.87817 1.88358 Alpha virt. eigenvalues -- 1.89011 1.89578 1.91330 1.91394 1.92093 Alpha virt. eigenvalues -- 1.93037 1.94000 1.94686 1.95399 1.95792 Alpha virt. eigenvalues -- 1.97256 1.97899 1.98613 1.98937 2.00313 Alpha virt. eigenvalues -- 2.01200 2.03421 2.04426 2.05721 2.07105 Alpha virt. eigenvalues -- 2.07259 2.09053 2.09219 2.10178 2.10984 Alpha virt. eigenvalues -- 2.11579 2.13163 2.13682 2.13832 2.14605 Alpha virt. eigenvalues -- 2.15433 2.16961 2.17059 2.19325 2.20271 Alpha virt. eigenvalues -- 2.21270 2.22840 2.23168 2.24027 2.25165 Alpha virt. eigenvalues -- 2.25522 2.27288 2.27699 2.28501 2.30330 Alpha virt. eigenvalues -- 2.33538 2.34046 2.35556 2.36525 2.37112 Alpha virt. eigenvalues -- 2.37777 2.39601 2.39761 2.41293 2.43285 Alpha virt. eigenvalues -- 2.45598 2.45983 2.47734 2.48727 2.49183 Alpha virt. eigenvalues -- 2.51770 2.53988 2.56349 2.56699 2.57848 Alpha virt. eigenvalues -- 2.58377 2.60983 2.63650 2.65882 2.66386 Alpha virt. eigenvalues -- 2.67677 2.69061 2.72761 2.74279 2.74453 Alpha virt. eigenvalues -- 2.76104 2.78453 2.79714 2.82109 2.84821 Alpha virt. eigenvalues -- 2.86269 2.88117 2.88463 2.91754 2.92957 Alpha virt. eigenvalues -- 2.95530 2.98199 2.99776 3.00897 3.02186 Alpha virt. eigenvalues -- 3.04926 3.06431 3.08641 3.10058 3.14047 Alpha virt. eigenvalues -- 3.15732 3.16716 3.17558 3.19523 3.20167 Alpha virt. eigenvalues -- 3.21145 3.22849 3.24850 3.26495 3.29936 Alpha virt. eigenvalues -- 3.31480 3.31603 3.32288 3.34093 3.37210 Alpha virt. eigenvalues -- 3.38323 3.39524 3.41299 3.42543 3.43894 Alpha virt. eigenvalues -- 3.44947 3.45730 3.46056 3.47353 3.48267 Alpha virt. eigenvalues -- 3.50187 3.52215 3.52698 3.53802 3.54069 Alpha virt. eigenvalues -- 3.55615 3.56262 3.57254 3.58127 3.58610 Alpha virt. eigenvalues -- 3.60264 3.61148 3.61764 3.63450 3.63617 Alpha virt. eigenvalues -- 3.64499 3.65484 3.66565 3.68625 3.69604 Alpha virt. eigenvalues -- 3.70262 3.70462 3.72181 3.72478 3.72802 Alpha virt. eigenvalues -- 3.73637 3.75622 3.76641 3.77573 3.78980 Alpha virt. eigenvalues -- 3.79884 3.81015 3.82477 3.82761 3.85485 Alpha virt. eigenvalues -- 3.87347 3.88460 3.88646 3.90368 3.91021 Alpha virt. eigenvalues -- 3.91613 3.92801 3.93557 3.94729 3.96673 Alpha virt. eigenvalues -- 3.97809 3.99523 4.00624 4.00851 4.02004 Alpha virt. eigenvalues -- 4.02811 4.04033 4.05456 4.05923 4.08356 Alpha virt. eigenvalues -- 4.08938 4.09537 4.11903 4.12275 4.13367 Alpha virt. eigenvalues -- 4.15015 4.15879 4.18297 4.19960 4.20336 Alpha virt. eigenvalues -- 4.22602 4.23240 4.24349 4.25407 4.26630 Alpha virt. eigenvalues -- 4.27221 4.29383 4.30367 4.31129 4.31915 Alpha virt. eigenvalues -- 4.34404 4.35642 4.36921 4.37300 4.39113 Alpha virt. eigenvalues -- 4.40841 4.42360 4.42961 4.44672 4.46317 Alpha virt. eigenvalues -- 4.47473 4.48654 4.49632 4.51221 4.51742 Alpha virt. eigenvalues -- 4.53663 4.54287 4.55221 4.56418 4.57711 Alpha virt. eigenvalues -- 4.59401 4.60308 4.61695 4.62171 4.62851 Alpha virt. eigenvalues -- 4.64506 4.66746 4.67331 4.68589 4.69146 Alpha virt. eigenvalues -- 4.70042 4.73490 4.74388 4.75814 4.76415 Alpha virt. eigenvalues -- 4.76494 4.78611 4.80921 4.83233 4.85277 Alpha virt. eigenvalues -- 4.87085 4.87248 4.89794 4.90527 4.93257 Alpha virt. eigenvalues -- 4.94688 4.97690 4.99496 4.99766 5.02788 Alpha virt. eigenvalues -- 5.03859 5.04415 5.06101 5.07781 5.07988 Alpha virt. eigenvalues -- 5.08651 5.09860 5.11968 5.12786 5.15153 Alpha virt. eigenvalues -- 5.17126 5.17720 5.18554 5.19685 5.20818 Alpha virt. eigenvalues -- 5.23031 5.24423 5.25527 5.26692 5.29221 Alpha virt. eigenvalues -- 5.29463 5.30225 5.31769 5.34634 5.35951 Alpha virt. eigenvalues -- 5.37004 5.37629 5.38536 5.42717 5.43072 Alpha virt. eigenvalues -- 5.44094 5.46105 5.49151 5.50143 5.52962 Alpha virt. eigenvalues -- 5.54493 5.55737 5.57142 5.59322 5.60541 Alpha virt. eigenvalues -- 5.63627 5.69225 5.72808 5.75770 5.79091 Alpha virt. eigenvalues -- 5.82775 5.84673 5.85405 5.88728 5.88819 Alpha virt. eigenvalues -- 5.92898 5.94348 5.95950 5.97784 5.99316 Alpha virt. eigenvalues -- 6.03482 6.04414 6.05728 6.07588 6.10790 Alpha virt. eigenvalues -- 6.12776 6.25794 6.33178 6.36526 6.38875 Alpha virt. eigenvalues -- 6.45417 6.52904 6.54383 6.55788 6.57558 Alpha virt. eigenvalues -- 6.61277 6.62900 6.65050 6.67565 6.70279 Alpha virt. eigenvalues -- 6.71097 6.71460 6.73763 6.76357 6.78312 Alpha virt. eigenvalues -- 6.84242 6.86997 6.93118 6.97316 7.00003 Alpha virt. eigenvalues -- 7.03683 7.05013 7.07713 7.09373 7.11212 Alpha virt. eigenvalues -- 7.16438 7.17132 7.20109 7.28793 7.34600 Alpha virt. eigenvalues -- 7.39438 7.40357 7.42947 7.49184 7.67327 Alpha virt. eigenvalues -- 7.78055 7.83254 7.88385 7.98608 8.30311 Alpha virt. eigenvalues -- 8.35484 8.48599 15.59817 16.10721 16.29884 Alpha virt. eigenvalues -- 16.66300 17.56126 17.67178 18.24914 18.97770 Alpha virt. eigenvalues -- 19.82236 Beta occ. eigenvalues -- -19.33010 -19.32235 -19.25412 -10.35908 -10.31230 Beta occ. eigenvalues -- -10.28970 -10.28585 -10.28331 -10.27092 -1.25072 Beta occ. eigenvalues -- -1.13160 -1.03688 -0.89833 -0.84636 -0.80368 Beta occ. eigenvalues -- -0.79412 -0.68816 -0.66763 -0.62140 -0.59736 Beta occ. eigenvalues -- -0.57761 -0.55763 -0.53834 -0.51933 -0.49287 Beta occ. eigenvalues -- -0.48655 -0.48576 -0.47564 -0.46631 -0.46049 Beta occ. eigenvalues -- -0.44477 -0.44155 -0.41173 -0.39775 -0.39350 Beta occ. eigenvalues -- -0.37038 Beta virt. eigenvalues -- 0.02665 0.03291 0.03819 0.04287 0.04987 Beta virt. eigenvalues -- 0.05290 0.05783 0.06183 0.06363 0.06919 Beta virt. eigenvalues -- 0.07644 0.08070 0.08301 0.08791 0.09223 Beta virt. eigenvalues -- 0.10520 0.11214 0.11598 0.12108 0.12119 Beta virt. eigenvalues -- 0.12813 0.12913 0.13245 0.13870 0.13988 Beta virt. eigenvalues -- 0.14618 0.15129 0.15540 0.15827 0.16485 Beta virt. eigenvalues -- 0.16672 0.16824 0.17477 0.17818 0.18386 Beta virt. eigenvalues -- 0.19177 0.19512 0.20423 0.20753 0.21607 Beta virt. eigenvalues -- 0.21727 0.22190 0.22829 0.23360 0.23737 Beta virt. eigenvalues -- 0.24314 0.25075 0.25398 0.25497 0.26280 Beta virt. eigenvalues -- 0.26462 0.27323 0.28250 0.28458 0.28656 Beta virt. eigenvalues -- 0.29405 0.29840 0.30244 0.30675 0.31210 Beta virt. eigenvalues -- 0.31438 0.31483 0.32823 0.32994 0.33694 Beta virt. eigenvalues -- 0.34152 0.34367 0.34884 0.35621 0.35762 Beta virt. eigenvalues -- 0.36180 0.36855 0.37034 0.37539 0.37720 Beta virt. eigenvalues -- 0.37926 0.38410 0.38594 0.38760 0.39473 Beta virt. eigenvalues -- 0.40573 0.40830 0.41184 0.41641 0.42064 Beta virt. eigenvalues -- 0.42549 0.43027 0.43344 0.43639 0.44109 Beta virt. eigenvalues -- 0.44429 0.45373 0.45668 0.46033 0.46604 Beta virt. eigenvalues -- 0.46808 0.47131 0.47693 0.48098 0.48181 Beta virt. eigenvalues -- 0.48794 0.49513 0.49648 0.50297 0.50515 Beta virt. eigenvalues -- 0.50683 0.51164 0.52192 0.52300 0.52639 Beta virt. eigenvalues -- 0.52906 0.53571 0.54236 0.55045 0.55182 Beta virt. eigenvalues -- 0.56084 0.56389 0.56990 0.57391 0.58136 Beta virt. eigenvalues -- 0.59016 0.59453 0.59614 0.60434 0.60978 Beta virt. eigenvalues -- 0.61488 0.62194 0.62876 0.63363 0.64052 Beta virt. eigenvalues -- 0.64417 0.64789 0.65378 0.65682 0.66743 Beta virt. eigenvalues -- 0.68034 0.68719 0.69589 0.70478 0.70721 Beta virt. eigenvalues -- 0.70955 0.72461 0.73758 0.74556 0.74624 Beta virt. eigenvalues -- 0.75057 0.75697 0.76382 0.77095 0.77894 Beta virt. eigenvalues -- 0.78249 0.78886 0.79689 0.80330 0.80920 Beta virt. eigenvalues -- 0.81295 0.82121 0.82207 0.83011 0.83778 Beta virt. eigenvalues -- 0.84194 0.84466 0.85476 0.85804 0.86670 Beta virt. eigenvalues -- 0.87136 0.87687 0.88630 0.88910 0.89224 Beta virt. eigenvalues -- 0.89734 0.90287 0.90716 0.91868 0.92308 Beta virt. eigenvalues -- 0.92765 0.93269 0.93878 0.94264 0.94546 Beta virt. eigenvalues -- 0.95755 0.96247 0.96868 0.97168 0.97804 Beta virt. eigenvalues -- 0.98689 0.99056 0.99457 1.00053 1.00554 Beta virt. eigenvalues -- 1.01046 1.01689 1.02736 1.03151 1.03553 Beta virt. eigenvalues -- 1.04388 1.05096 1.05696 1.06837 1.07266 Beta virt. eigenvalues -- 1.07625 1.08742 1.08949 1.09386 1.10533 Beta virt. eigenvalues -- 1.11022 1.11820 1.12254 1.13427 1.13713 Beta virt. eigenvalues -- 1.13909 1.14792 1.15713 1.16076 1.16903 Beta virt. eigenvalues -- 1.17449 1.17686 1.18497 1.18776 1.19143 Beta virt. eigenvalues -- 1.20969 1.21238 1.21935 1.22964 1.23390 Beta virt. eigenvalues -- 1.24301 1.24522 1.25726 1.25756 1.26167 Beta virt. eigenvalues -- 1.26954 1.27697 1.28671 1.30398 1.31258 Beta virt. eigenvalues -- 1.31364 1.32169 1.32324 1.32655 1.33197 Beta virt. eigenvalues -- 1.34762 1.35118 1.36244 1.36699 1.37292 Beta virt. eigenvalues -- 1.38654 1.38770 1.40434 1.40768 1.41201 Beta virt. eigenvalues -- 1.42885 1.43316 1.44503 1.45137 1.45359 Beta virt. eigenvalues -- 1.46258 1.47125 1.48390 1.48852 1.49628 Beta virt. eigenvalues -- 1.50474 1.51094 1.51399 1.52232 1.52800 Beta virt. eigenvalues -- 1.53591 1.54304 1.55301 1.55765 1.56412 Beta virt. eigenvalues -- 1.57227 1.57365 1.58052 1.58374 1.59329 Beta virt. eigenvalues -- 1.59780 1.60155 1.60724 1.61610 1.61935 Beta virt. eigenvalues -- 1.62555 1.63257 1.63482 1.65077 1.65339 Beta virt. eigenvalues -- 1.65889 1.66074 1.67061 1.67554 1.68482 Beta virt. eigenvalues -- 1.68814 1.69268 1.69825 1.70509 1.71378 Beta virt. eigenvalues -- 1.71518 1.73023 1.73351 1.73897 1.75020 Beta virt. eigenvalues -- 1.75901 1.76461 1.76634 1.77379 1.79247 Beta virt. eigenvalues -- 1.79580 1.80967 1.81980 1.83076 1.83870 Beta virt. eigenvalues -- 1.84920 1.85493 1.85726 1.86972 1.87893 Beta virt. eigenvalues -- 1.88471 1.89050 1.89722 1.91402 1.91479 Beta virt. eigenvalues -- 1.92255 1.93146 1.94093 1.94893 1.95591 Beta virt. eigenvalues -- 1.95933 1.97456 1.98064 1.98865 1.99070 Beta virt. eigenvalues -- 2.00423 2.01430 2.03646 2.04480 2.05851 Beta virt. eigenvalues -- 2.07214 2.07364 2.09228 2.09280 2.10289 Beta virt. eigenvalues -- 2.11100 2.11703 2.13226 2.13764 2.13939 Beta virt. eigenvalues -- 2.14720 2.15503 2.17030 2.17226 2.19538 Beta virt. eigenvalues -- 2.20332 2.21376 2.22876 2.23245 2.24139 Beta virt. eigenvalues -- 2.25362 2.25646 2.27413 2.27812 2.28682 Beta virt. eigenvalues -- 2.30463 2.33710 2.34116 2.35724 2.36629 Beta virt. eigenvalues -- 2.37351 2.37957 2.39789 2.39912 2.41428 Beta virt. eigenvalues -- 2.43399 2.45783 2.46233 2.48009 2.48933 Beta virt. eigenvalues -- 2.49320 2.52156 2.54118 2.56453 2.56891 Beta virt. eigenvalues -- 2.57963 2.58508 2.61188 2.63867 2.66171 Beta virt. eigenvalues -- 2.66767 2.67809 2.69140 2.72916 2.74453 Beta virt. eigenvalues -- 2.74539 2.76361 2.78726 2.79893 2.82330 Beta virt. eigenvalues -- 2.85155 2.86468 2.88188 2.88942 2.92155 Beta virt. eigenvalues -- 2.93094 2.95813 2.98528 2.99997 3.01072 Beta virt. eigenvalues -- 3.02556 3.05067 3.06566 3.08942 3.10286 Beta virt. eigenvalues -- 3.14389 3.16128 3.17259 3.18007 3.20180 Beta virt. eigenvalues -- 3.20773 3.22128 3.23435 3.25361 3.26794 Beta virt. eigenvalues -- 3.30059 3.31727 3.31935 3.32707 3.34693 Beta virt. eigenvalues -- 3.37590 3.38469 3.39912 3.41549 3.43034 Beta virt. eigenvalues -- 3.44107 3.45241 3.45911 3.46397 3.47552 Beta virt. eigenvalues -- 3.48574 3.50533 3.52868 3.52929 3.53975 Beta virt. eigenvalues -- 3.54385 3.55977 3.56353 3.57654 3.58773 Beta virt. eigenvalues -- 3.58977 3.60563 3.61460 3.62004 3.63758 Beta virt. eigenvalues -- 3.63940 3.64893 3.65819 3.66787 3.68871 Beta virt. eigenvalues -- 3.69784 3.70668 3.71255 3.72521 3.72866 Beta virt. eigenvalues -- 3.73143 3.74037 3.76542 3.76906 3.78177 Beta virt. eigenvalues -- 3.79272 3.80204 3.81841 3.82990 3.83123 Beta virt. eigenvalues -- 3.85806 3.87814 3.88744 3.89202 3.90766 Beta virt. eigenvalues -- 3.91690 3.91849 3.93387 3.93971 3.95166 Beta virt. eigenvalues -- 3.96985 3.98093 3.99967 4.01066 4.01336 Beta virt. eigenvalues -- 4.02296 4.03156 4.04254 4.05825 4.06315 Beta virt. eigenvalues -- 4.08662 4.09219 4.09822 4.12057 4.12538 Beta virt. eigenvalues -- 4.13851 4.15353 4.16294 4.18563 4.20185 Beta virt. eigenvalues -- 4.20643 4.22851 4.23440 4.24656 4.25696 Beta virt. eigenvalues -- 4.26958 4.27505 4.29722 4.30620 4.31450 Beta virt. eigenvalues -- 4.32061 4.34915 4.35860 4.37313 4.37614 Beta virt. eigenvalues -- 4.39455 4.41043 4.42662 4.43302 4.44764 Beta virt. eigenvalues -- 4.46621 4.47877 4.48807 4.49759 4.51428 Beta virt. eigenvalues -- 4.52058 4.53900 4.54731 4.55484 4.56655 Beta virt. eigenvalues -- 4.57912 4.59629 4.60486 4.61852 4.62459 Beta virt. eigenvalues -- 4.63085 4.64723 4.66889 4.67503 4.69024 Beta virt. eigenvalues -- 4.69337 4.70190 4.73645 4.74626 4.75930 Beta virt. eigenvalues -- 4.76514 4.76739 4.78950 4.81219 4.83315 Beta virt. eigenvalues -- 4.85542 4.87251 4.87422 4.90000 4.90698 Beta virt. eigenvalues -- 4.93431 4.94809 4.97915 4.99676 5.00063 Beta virt. eigenvalues -- 5.02952 5.04101 5.04552 5.06417 5.07938 Beta virt. eigenvalues -- 5.08254 5.08747 5.10070 5.12112 5.13010 Beta virt. eigenvalues -- 5.15357 5.17354 5.17978 5.18669 5.19841 Beta virt. eigenvalues -- 5.21060 5.23218 5.24653 5.25845 5.26827 Beta virt. eigenvalues -- 5.29375 5.29765 5.30420 5.31961 5.34856 Beta virt. eigenvalues -- 5.36157 5.37154 5.37788 5.38765 5.42928 Beta virt. eigenvalues -- 5.43203 5.44267 5.46269 5.49246 5.50247 Beta virt. eigenvalues -- 5.53201 5.54729 5.55899 5.57229 5.59670 Beta virt. eigenvalues -- 5.60641 5.63824 5.69451 5.72994 5.75846 Beta virt. eigenvalues -- 5.79393 5.83077 5.84782 5.85498 5.88791 Beta virt. eigenvalues -- 5.89041 5.93167 5.94413 5.96138 5.97841 Beta virt. eigenvalues -- 5.99456 6.03617 6.04597 6.06068 6.07735 Beta virt. eigenvalues -- 6.10935 6.12898 6.25878 6.33441 6.36540 Beta virt. eigenvalues -- 6.39406 6.45448 6.53021 6.54478 6.55876 Beta virt. eigenvalues -- 6.57635 6.61303 6.63074 6.65085 6.67991 Beta virt. eigenvalues -- 6.70745 6.71306 6.71495 6.74155 6.76415 Beta virt. eigenvalues -- 6.78736 6.84442 6.87040 6.93186 6.97375 Beta virt. eigenvalues -- 7.00195 7.03704 7.05116 7.08417 7.09543 Beta virt. eigenvalues -- 7.11715 7.17029 7.17254 7.20544 7.28974 Beta virt. eigenvalues -- 7.35294 7.40177 7.40845 7.43067 7.49225 Beta virt. eigenvalues -- 7.67502 7.78213 7.83322 7.88428 7.98991 Beta virt. eigenvalues -- 8.30315 8.35778 8.48604 15.60020 16.10795 Beta virt. eigenvalues -- 16.31102 16.66986 17.56171 17.67259 18.24919 Beta virt. eigenvalues -- 18.97928 19.82423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419691 0.449253 -0.002192 -0.010476 -0.054514 -0.019479 2 C 0.449253 7.334407 0.446359 0.477658 -1.019851 -0.039279 3 H -0.002192 0.446359 0.349806 0.013023 -0.085211 0.004935 4 H -0.010476 0.477658 0.013023 0.379064 -0.079441 0.006546 5 C -0.054514 -1.019851 -0.085211 -0.079441 6.722051 -0.421787 6 C -0.019479 -0.039279 0.004935 0.006546 -0.421787 6.657565 7 H -0.013818 0.016660 0.003155 0.001327 0.035781 0.287354 8 H -0.029427 -0.132612 -0.004495 -0.004323 -0.072367 0.401149 9 C 0.004493 -0.068846 -0.005407 -0.004472 0.151983 -0.202874 10 C 0.000767 -0.001374 0.001110 0.000566 -0.009634 -0.078602 11 H 0.000092 0.000629 0.000191 0.000010 -0.002553 0.008965 12 H -0.000119 -0.002219 -0.000204 0.000036 0.005724 -0.015739 13 H 0.000088 0.001966 0.000068 0.000076 -0.003716 -0.019795 14 C 0.008975 -0.097083 -0.012518 -0.047627 -0.447622 -0.138811 15 H -0.002404 -0.043356 -0.005896 -0.002254 0.069886 0.006174 16 H 0.001238 0.072485 0.003362 0.001490 -0.096081 -0.075213 17 H 0.001392 -0.064176 -0.003295 -0.019480 -0.101514 0.015263 18 O 0.026555 0.064986 0.002993 0.001347 -0.615559 0.233730 19 O -0.004236 0.033065 0.002296 0.002486 -0.127689 0.043824 20 H -0.000786 -0.005895 0.000057 -0.000379 0.006058 -0.001411 21 O -0.001005 0.001848 0.000844 0.000094 -0.014417 0.073658 22 H -0.000791 -0.008856 -0.000620 -0.000403 0.018574 -0.049339 7 8 9 10 11 12 1 H -0.013818 -0.029427 0.004493 0.000767 0.000092 -0.000119 2 C 0.016660 -0.132612 -0.068846 -0.001374 0.000629 -0.002219 3 H 0.003155 -0.004495 -0.005407 0.001110 0.000191 -0.000204 4 H 0.001327 -0.004323 -0.004472 0.000566 0.000010 0.000036 5 C 0.035781 -0.072367 0.151983 -0.009634 -0.002553 0.005724 6 C 0.287354 0.401149 -0.202874 -0.078602 0.008965 -0.015739 7 H 0.575763 -0.099667 -0.060592 0.007680 -0.001946 -0.006766 8 H -0.099667 0.644852 -0.078652 -0.026801 -0.000824 0.002358 9 C -0.060592 -0.078652 6.563591 -0.547196 -0.073659 -0.037019 10 C 0.007680 -0.026801 -0.547196 6.568281 0.416708 0.442074 11 H -0.001946 -0.000824 -0.073659 0.416708 0.354264 0.001028 12 H -0.006766 0.002358 -0.037019 0.442074 0.001028 0.369866 13 H 0.006334 -0.010536 -0.055242 0.397858 -0.010114 0.000483 14 C 0.011449 0.021298 0.016203 -0.008469 -0.001433 0.003461 15 H -0.008443 0.006778 -0.021452 0.001767 0.000120 0.001249 16 H 0.006287 -0.002217 -0.046808 -0.005343 -0.000448 -0.000886 17 H -0.000005 0.004352 0.030740 -0.004494 -0.000859 -0.000262 18 O -0.000089 -0.015218 -0.033534 0.003513 0.000209 -0.000051 19 O 0.000443 0.001094 0.013022 -0.009053 0.000648 -0.001220 20 H -0.001180 0.001340 0.002219 -0.000578 -0.000011 0.000176 21 O 0.007897 -0.019465 -0.330920 -0.041979 0.009969 -0.007668 22 H -0.009023 0.038893 0.089023 -0.011969 -0.007819 0.003773 13 14 15 16 17 18 1 H 0.000088 0.008975 -0.002404 0.001238 0.001392 0.026555 2 C 0.001966 -0.097083 -0.043356 0.072485 -0.064176 0.064986 3 H 0.000068 -0.012518 -0.005896 0.003362 -0.003295 0.002993 4 H 0.000076 -0.047627 -0.002254 0.001490 -0.019480 0.001347 5 C -0.003716 -0.447622 0.069886 -0.096081 -0.101514 -0.615559 6 C -0.019795 -0.138811 0.006174 -0.075213 0.015263 0.233730 7 H 0.006334 0.011449 -0.008443 0.006287 -0.000005 -0.000089 8 H -0.010536 0.021298 0.006778 -0.002217 0.004352 -0.015218 9 C -0.055242 0.016203 -0.021452 -0.046808 0.030740 -0.033534 10 C 0.397858 -0.008469 0.001767 -0.005343 -0.004494 0.003513 11 H -0.010114 -0.001433 0.000120 -0.000448 -0.000859 0.000209 12 H 0.000483 0.003461 0.001249 -0.000886 -0.000262 -0.000051 13 H 0.390222 0.001870 -0.000561 -0.000232 0.000535 -0.000400 14 C 0.001870 6.693812 0.399599 0.382895 0.479358 0.076103 15 H -0.000561 0.399599 0.375539 -0.014373 -0.018749 -0.004396 16 H -0.000232 0.382895 -0.014373 0.493719 -0.064039 -0.000289 17 H 0.000535 0.479358 -0.018749 -0.064039 0.536381 0.006893 18 O -0.000400 0.076103 -0.004396 -0.000289 0.006893 9.088612 19 O 0.000252 -0.035536 -0.006452 0.016007 0.002818 -0.285011 20 H -0.000260 0.018179 -0.000431 -0.010637 0.004882 0.050465 21 O 0.023078 0.013164 0.000280 -0.000337 0.001013 0.027810 22 H -0.007520 0.000906 -0.000605 0.011454 0.000777 0.004944 19 20 21 22 1 H -0.004236 -0.000786 -0.001005 -0.000791 2 C 0.033065 -0.005895 0.001848 -0.008856 3 H 0.002296 0.000057 0.000844 -0.000620 4 H 0.002486 -0.000379 0.000094 -0.000403 5 C -0.127689 0.006058 -0.014417 0.018574 6 C 0.043824 -0.001411 0.073658 -0.049339 7 H 0.000443 -0.001180 0.007897 -0.009023 8 H 0.001094 0.001340 -0.019465 0.038893 9 C 0.013022 0.002219 -0.330920 0.089023 10 C -0.009053 -0.000578 -0.041979 -0.011969 11 H 0.000648 -0.000011 0.009969 -0.007819 12 H -0.001220 0.000176 -0.007668 0.003773 13 H 0.000252 -0.000260 0.023078 -0.007520 14 C -0.035536 0.018179 0.013164 0.000906 15 H -0.006452 -0.000431 0.000280 -0.000605 16 H 0.016007 -0.010637 -0.000337 0.011454 17 H 0.002818 0.004882 0.001013 0.000777 18 O -0.285011 0.050465 0.027810 0.004944 19 O 8.611896 0.157343 -0.077150 -0.047007 20 H 0.157343 0.635532 0.001036 0.009185 21 O -0.077150 0.001036 9.219511 -0.020792 22 H -0.047007 0.009185 -0.020792 0.684174 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001325 -0.005418 -0.000692 0.001310 0.002318 0.001297 2 C -0.005418 0.044637 0.004124 0.004851 -0.030193 -0.002311 3 H -0.000692 0.004124 -0.000049 0.000933 -0.003791 -0.000792 4 H 0.001310 0.004851 0.000933 -0.005279 -0.001389 -0.000643 5 C 0.002318 -0.030193 -0.003791 -0.001389 0.051825 0.043422 6 C 0.001297 -0.002311 -0.000792 -0.000643 0.043422 -0.129878 7 H -0.001742 0.006390 0.000055 0.001389 -0.010442 0.005504 8 H 0.002390 -0.009678 -0.000508 -0.001577 0.021408 -0.011420 9 C -0.000624 -0.019809 -0.000741 -0.000500 -0.052630 0.046638 10 C 0.000196 0.004265 0.000444 -0.000030 -0.002876 0.032099 11 H 0.000046 0.000245 0.000002 -0.000005 0.000490 -0.000146 12 H 0.000012 0.000342 0.000073 -0.000028 -0.000681 0.010088 13 H -0.000047 -0.000275 -0.000001 -0.000009 -0.000435 -0.002006 14 C -0.001004 0.006346 0.000316 0.002175 -0.016551 0.006737 15 H -0.000135 0.003736 0.000369 -0.000105 0.003961 0.005995 16 H -0.000050 0.005886 0.000313 -0.000078 0.002848 0.005962 17 H 0.000510 -0.014810 -0.000992 -0.000125 -0.000834 -0.006164 18 O 0.000423 0.000093 -0.000011 -0.000449 0.000067 -0.002160 19 O 0.000124 -0.000568 -0.000015 -0.000167 0.000379 0.000725 20 H -0.000064 0.000156 0.000037 0.000055 -0.000351 0.000249 21 O -0.000043 0.000998 0.000002 0.000045 -0.000988 0.005691 22 H 0.000084 -0.000102 -0.000023 -0.000004 -0.002941 0.016309 7 8 9 10 11 12 1 H -0.001742 0.002390 -0.000624 0.000196 0.000046 0.000012 2 C 0.006390 -0.009678 -0.019809 0.004265 0.000245 0.000342 3 H 0.000055 -0.000508 -0.000741 0.000444 0.000002 0.000073 4 H 0.001389 -0.001577 -0.000500 -0.000030 -0.000005 -0.000028 5 C -0.010442 0.021408 -0.052630 -0.002876 0.000490 -0.000681 6 C 0.005504 -0.011420 0.046638 0.032099 -0.000146 0.010088 7 H 0.005447 0.004725 -0.023283 0.003379 0.000446 0.001037 8 H 0.004725 -0.014788 0.049738 -0.000943 -0.001228 0.001050 9 C -0.023283 0.049738 1.268752 -0.130744 -0.018394 -0.028520 10 C 0.003379 -0.000943 -0.130744 -0.033954 0.014567 0.004332 11 H 0.000446 -0.001228 -0.018394 0.014567 0.010156 0.003821 12 H 0.001037 0.001050 -0.028520 0.004332 0.003821 -0.002285 13 H 0.000335 -0.000105 0.015836 0.001082 -0.004281 0.000256 14 C 0.000594 0.001128 -0.014305 0.002402 0.001129 -0.000012 15 H 0.001045 -0.000196 -0.023238 0.002143 0.000138 -0.000014 16 H 0.002410 -0.001278 -0.042914 0.005472 0.001137 0.000303 17 H -0.002089 0.001626 0.034077 -0.003924 -0.000360 -0.000152 18 O 0.000372 -0.001603 0.003268 0.000030 -0.000046 -0.000020 19 O -0.000027 0.000569 -0.002135 0.000386 0.000096 -0.000011 20 H -0.000054 0.000190 -0.000330 0.000050 0.000014 0.000010 21 O 0.001929 -0.005487 -0.136958 0.020862 0.001051 0.002547 22 H -0.000298 0.002370 -0.033142 0.000473 0.000495 -0.000517 13 14 15 16 17 18 1 H -0.000047 -0.001004 -0.000135 -0.000050 0.000510 0.000423 2 C -0.000275 0.006346 0.003736 0.005886 -0.014810 0.000093 3 H -0.000001 0.000316 0.000369 0.000313 -0.000992 -0.000011 4 H -0.000009 0.002175 -0.000105 -0.000078 -0.000125 -0.000449 5 C -0.000435 -0.016551 0.003961 0.002848 -0.000834 0.000067 6 C -0.002006 0.006737 0.005995 0.005962 -0.006164 -0.002160 7 H 0.000335 0.000594 0.001045 0.002410 -0.002089 0.000372 8 H -0.000105 0.001128 -0.000196 -0.001278 0.001626 -0.001603 9 C 0.015836 -0.014305 -0.023238 -0.042914 0.034077 0.003268 10 C 0.001082 0.002402 0.002143 0.005472 -0.003924 0.000030 11 H -0.004281 0.001129 0.000138 0.001137 -0.000360 -0.000046 12 H 0.000256 -0.000012 -0.000014 0.000303 -0.000152 -0.000020 13 H 0.027385 -0.000550 -0.000029 -0.000657 0.000240 0.000075 14 C -0.000550 0.039391 -0.003867 0.009414 -0.020019 0.000206 15 H -0.000029 -0.003867 0.001308 0.006081 -0.010568 -0.000654 16 H -0.000657 0.009414 0.006081 0.014922 -0.023521 0.000304 17 H 0.000240 -0.020019 -0.010568 -0.023521 0.054145 0.000143 18 O 0.000075 0.000206 -0.000654 0.000304 0.000143 -0.000477 19 O -0.000039 -0.000473 0.000056 0.000073 0.000720 0.000309 20 H -0.000008 -0.000313 0.000084 -0.000150 -0.000106 -0.000768 21 O 0.000870 0.003782 0.001523 0.005204 -0.003487 0.000010 22 H 0.000613 -0.000834 -0.000186 -0.001118 0.000617 0.000398 19 20 21 22 1 H 0.000124 -0.000064 -0.000043 0.000084 2 C -0.000568 0.000156 0.000998 -0.000102 3 H -0.000015 0.000037 0.000002 -0.000023 4 H -0.000167 0.000055 0.000045 -0.000004 5 C 0.000379 -0.000351 -0.000988 -0.002941 6 C 0.000725 0.000249 0.005691 0.016309 7 H -0.000027 -0.000054 0.001929 -0.000298 8 H 0.000569 0.000190 -0.005487 0.002370 9 C -0.002135 -0.000330 -0.136958 -0.033142 10 C 0.000386 0.000050 0.020862 0.000473 11 H 0.000096 0.000014 0.001051 0.000495 12 H -0.000011 0.000010 0.002547 -0.000517 13 H -0.000039 -0.000008 0.000870 0.000613 14 C -0.000473 -0.000313 0.003782 -0.000834 15 H 0.000056 0.000084 0.001523 -0.000186 16 H 0.000073 -0.000150 0.005204 -0.001118 17 H 0.000720 -0.000106 -0.003487 0.000617 18 O 0.000309 -0.000768 0.000010 0.000398 19 O -0.000568 0.001602 0.000922 -0.000513 20 H 0.001602 -0.001090 -0.000121 0.000288 21 O 0.000922 -0.000121 0.205822 0.014559 22 H -0.000513 0.000288 0.014559 -0.020448 Mulliken charges and spin densities: 1 2 1 H 0.226704 -0.002434 2 C -1.415770 -0.001094 3 H 0.291642 -0.000948 4 H 0.285132 0.000371 5 C 2.141899 0.002617 6 C -0.676834 0.025194 7 H 0.241401 -0.002877 8 H 0.374492 0.036384 9 C 0.695403 0.890042 10 C -1.094832 -0.080286 11 H 0.306833 0.009371 12 H 0.241924 -0.008368 13 H 0.285545 0.038251 14 C -1.338173 0.015694 15 H 0.267980 -0.012555 16 H 0.327968 -0.009435 17 H 0.192469 0.004927 18 O -0.633612 -0.000490 19 O -0.291841 0.001443 20 H 0.135097 -0.000620 21 O -0.866470 0.118733 22 H 0.303041 -0.023920 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.612291 -0.004105 5 C 2.141899 0.002617 6 C -0.060942 0.058702 9 C 0.695403 0.890042 10 C -0.260530 -0.041032 14 C -0.549755 -0.001369 18 O -0.633612 -0.000490 19 O -0.156743 0.000822 21 O -0.563429 0.094814 APT charges: 1 1 H 0.005651 2 C -0.001982 3 H 0.003133 4 H -0.002483 5 C 0.445106 6 C 0.036176 7 H 0.003119 8 H -0.053974 9 C 0.311526 10 C 0.088571 11 H -0.010550 12 H -0.001755 13 H -0.059283 14 C -0.045846 15 H 0.015756 16 H 0.011616 17 H -0.012799 18 O -0.290684 19 O -0.372586 20 H 0.244772 21 O -0.679397 22 H 0.365914 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.004319 5 C 0.445106 6 C -0.014679 9 C 0.311526 10 C 0.016982 14 C -0.031273 18 O -0.290684 19 O -0.127814 21 O -0.313483 Electronic spatial extent (au): = 1354.7699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7599 Y= -1.4128 Z= 1.3961 Tot= 2.6538 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.6708 YY= -53.3793 ZZ= -56.1643 XY= 3.1501 XZ= 3.0844 YZ= 3.4949 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2660 YY= 3.0255 ZZ= 0.2405 XY= 3.1501 XZ= 3.0844 YZ= 3.4949 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.5906 YYY= 21.0882 ZZZ= -3.1937 XYY= 11.1112 XXY= -2.0939 XXZ= 5.0076 XZZ= 3.1393 YZZ= 6.1767 YYZ= 7.7897 XYZ= 5.5548 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1046.7719 YYYY= -448.2507 ZZZZ= -246.2313 XXXY= 17.2646 XXXZ= 2.3992 YYYX= 23.6792 YYYZ= 12.6101 ZZZX= -2.0040 ZZZY= 1.3498 XXYY= -260.7528 XXZZ= -212.7358 YYZZ= -119.1655 XXYZ= 8.7954 YYXZ= 8.9089 ZZXY= 2.5136 N-N= 5.109791327606D+02 E-N=-2.102372624561D+03 KE= 4.593182852436D+02 Exact polarizability: 99.935 -1.273 92.050 -0.008 2.067 81.442 Approx polarizability: 95.686 -1.666 100.836 -1.175 1.760 89.729 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.09128 -0.03257 -0.03045 2 C(13) -0.00160 -1.79440 -0.64029 -0.59855 3 H(1) 0.00007 0.31215 0.11138 0.10412 4 H(1) 0.00006 0.27519 0.09819 0.09179 5 C(13) 0.03175 35.69589 12.73718 11.90687 6 C(13) -0.01162 -13.06704 -4.66264 -4.35869 7 H(1) 0.00031 1.37931 0.49217 0.46009 8 H(1) 0.01718 76.81044 27.40787 25.62120 9 C(13) 0.09325 104.83627 37.40819 34.96961 10 C(13) -0.01357 -15.25257 -5.44250 -5.08771 11 H(1) 0.00707 31.58550 11.27049 10.53579 12 H(1) 0.00347 15.52982 5.54143 5.18019 13 H(1) 0.02387 106.69250 38.07054 35.58879 14 C(13) 0.00209 2.34612 0.83715 0.78258 15 H(1) 0.00025 1.12898 0.40285 0.37659 16 H(1) 0.00036 1.62395 0.57947 0.54169 17 H(1) 0.00029 1.31779 0.47022 0.43957 18 O(17) 0.00112 -0.67659 -0.24142 -0.22569 19 O(17) -0.00080 0.48225 0.17208 0.16086 20 H(1) 0.00002 0.08526 0.03042 0.02844 21 O(17) 0.01752 -10.62247 -3.79036 -3.54328 22 H(1) -0.00165 -7.38173 -2.63398 -2.46228 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002369 -0.001341 -0.001028 2 Atom 0.003042 -0.002079 -0.000963 3 Atom 0.001543 0.000410 -0.001953 4 Atom 0.002458 -0.001235 -0.001224 5 Atom 0.039840 -0.022005 -0.017834 6 Atom 0.024588 -0.012092 -0.012496 7 Atom -0.002517 0.006484 -0.003967 8 Atom 0.002505 -0.006222 0.003717 9 Atom -0.414298 -0.519189 0.933487 10 Atom 0.015873 -0.004895 -0.010979 11 Atom 0.015702 -0.008358 -0.007344 12 Atom -0.001032 0.008998 -0.007966 13 Atom 0.007466 -0.003996 -0.003470 14 Atom 0.010015 -0.008440 -0.001575 15 Atom 0.002541 -0.001500 -0.001041 16 Atom 0.006077 -0.006441 0.000364 17 Atom 0.003316 -0.002934 -0.000381 18 Atom 0.003264 -0.000386 -0.002878 19 Atom 0.001895 0.002699 -0.004594 20 Atom 0.002015 0.000388 -0.002403 21 Atom -0.291938 -0.359281 0.651220 22 Atom 0.009485 0.002504 -0.011989 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002119 -0.001423 0.000721 2 Atom -0.002331 -0.001540 0.000800 3 Atom -0.003008 -0.000264 0.000276 4 Atom -0.001187 -0.000182 0.000200 5 Atom 0.003081 0.012541 0.002344 6 Atom -0.013056 -0.018402 0.006726 7 Atom -0.012791 -0.005302 0.007793 8 Atom -0.003888 -0.010423 0.002559 9 Atom -0.022577 0.383000 -0.090167 10 Atom 0.012436 0.004258 0.001591 11 Atom 0.003674 -0.006386 -0.002008 12 Atom 0.013426 -0.001068 -0.001257 13 Atom 0.007220 0.006222 0.002530 14 Atom -0.002627 0.001323 0.000341 15 Atom -0.004375 0.006194 -0.003873 16 Atom 0.002958 0.011603 0.003572 17 Atom -0.000174 0.002947 0.000135 18 Atom 0.006415 0.000398 0.002897 19 Atom 0.001790 0.000646 -0.001666 20 Atom 0.003452 0.000748 0.000632 21 Atom -0.012099 0.221800 -0.116642 22 Atom 0.026724 -0.007172 -0.009735 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0023 -1.231 -0.439 -0.411 0.3901 0.9170 -0.0831 1 H(1) Bbb -0.0015 -0.823 -0.294 -0.275 0.3177 -0.0494 0.9469 Bcc 0.0039 2.055 0.733 0.685 0.8642 -0.3958 -0.3106 Baa -0.0030 -0.403 -0.144 -0.134 0.3311 0.9363 -0.1172 2 C(13) Bbb -0.0015 -0.200 -0.071 -0.067 0.3237 0.0040 0.9461 Bcc 0.0045 0.603 0.215 0.201 0.8863 -0.3512 -0.3018 Baa -0.0021 -1.121 -0.400 -0.374 0.5860 0.7388 -0.3328 3 H(1) Bbb -0.0020 -1.046 -0.373 -0.349 0.2587 0.2186 0.9409 Bcc 0.0041 2.167 0.773 0.723 0.7679 -0.6374 -0.0630 Baa -0.0016 -0.871 -0.311 -0.291 0.2491 0.9093 -0.3333 4 H(1) Bbb -0.0012 -0.634 -0.226 -0.211 0.1463 0.3049 0.9411 Bcc 0.0028 1.505 0.537 0.502 0.9574 -0.2832 -0.0571 Baa -0.0232 -3.113 -1.111 -1.038 0.0608 0.8548 -0.5155 5 C(13) Bbb -0.0194 -2.608 -0.931 -0.870 -0.2029 0.5162 0.8321 Bcc 0.0426 5.722 2.042 1.909 0.9773 0.0540 0.2048 Baa -0.0204 -2.743 -0.979 -0.915 0.2929 -0.2788 0.9146 6 C(13) Bbb -0.0161 -2.165 -0.772 -0.722 0.3668 0.9161 0.1617 Bcc 0.0366 4.908 1.751 1.637 0.8830 -0.2881 -0.3706 Baa -0.0116 -6.180 -2.205 -2.062 0.8071 0.5890 -0.0407 7 H(1) Bbb -0.0078 -4.145 -1.479 -1.383 0.2515 -0.2807 0.9262 Bcc 0.0194 10.325 3.684 3.444 -0.5341 0.7578 0.3747 Baa -0.0083 -4.439 -1.584 -1.481 0.6246 0.6720 0.3980 8 H(1) Bbb -0.0062 -3.320 -1.185 -1.107 -0.3876 0.7091 -0.5890 Bcc 0.0145 7.759 2.769 2.588 -0.6780 0.2136 0.7033 Baa -0.5249 -70.435 -25.133 -23.494 -0.1091 0.9900 0.0899 9 C(13) Bbb -0.5154 -69.158 -24.677 -23.069 0.9608 0.1282 -0.2460 Bcc 1.0403 139.593 49.810 46.563 0.2550 -0.0595 0.9651 Baa -0.0117 -1.573 -0.561 -0.525 -0.2565 0.2496 0.9338 10 C(13) Bbb -0.0106 -1.420 -0.507 -0.474 -0.3571 0.8733 -0.3315 Bcc 0.0223 2.993 1.068 0.999 0.8981 0.4185 0.1349 Baa -0.0100 -5.337 -1.904 -1.780 0.0774 0.6973 0.7126 11 H(1) Bbb -0.0080 -4.257 -1.519 -1.420 -0.2851 0.7004 -0.6544 Bcc 0.0180 9.593 3.423 3.200 0.9554 0.1526 -0.2530 Baa -0.0104 -5.528 -1.972 -1.844 0.8218 -0.5654 0.0698 12 H(1) Bbb -0.0081 -4.299 -1.534 -1.434 -0.0221 0.0908 0.9956 Bcc 0.0184 9.826 3.506 3.278 0.5693 0.8198 -0.0621 Baa -0.0076 -4.050 -1.445 -1.351 -0.4993 0.8315 0.2434 13 H(1) Bbb -0.0060 -3.200 -1.142 -1.067 -0.2073 -0.3875 0.8983 Bcc 0.0136 7.250 2.587 2.418 0.8413 0.3980 0.3659 Baa -0.0088 -1.187 -0.424 -0.396 0.1426 0.9871 -0.0722 14 C(13) Bbb -0.0017 -0.224 -0.080 -0.075 -0.0930 0.0860 0.9919 Bcc 0.0105 1.411 0.503 0.471 0.9854 -0.1347 0.1041 Baa -0.0058 -3.108 -1.109 -1.037 -0.4828 0.2604 0.8361 15 H(1) Bbb -0.0043 -2.292 -0.818 -0.765 0.5176 0.8550 0.0326 Bcc 0.0101 5.400 1.927 1.801 0.7064 -0.4485 0.5476 Baa -0.0092 -4.924 -1.757 -1.643 -0.4824 -0.4506 0.7512 16 H(1) Bbb -0.0069 -3.657 -1.305 -1.220 -0.4236 0.8706 0.2502 Bcc 0.0161 8.581 3.062 2.862 0.7667 0.1976 0.6108 Baa -0.0030 -1.589 -0.567 -0.530 0.1084 0.9788 -0.1738 17 H(1) Bbb -0.0020 -1.051 -0.375 -0.351 -0.4716 0.2045 0.8578 Bcc 0.0049 2.640 0.942 0.880 0.8751 -0.0110 0.4838 Baa -0.0065 0.471 0.168 0.157 -0.4518 0.7212 -0.5251 18 O(17) Bbb -0.0020 0.143 0.051 0.048 -0.4548 0.3201 0.8311 Bcc 0.0085 -0.615 -0.219 -0.205 0.7675 0.6143 0.1834 Baa -0.0051 0.370 0.132 0.123 -0.1496 0.2390 0.9594 19 O(17) Bbb 0.0009 -0.064 -0.023 -0.021 0.7967 -0.5455 0.2601 Bcc 0.0042 -0.306 -0.109 -0.102 0.5856 0.8033 -0.1088 Baa -0.0025 -1.355 -0.483 -0.452 -0.0059 -0.2044 0.9789 20 H(1) Bbb -0.0023 -1.248 -0.445 -0.416 -0.6299 0.7610 0.1551 Bcc 0.0049 2.603 0.929 0.868 0.7767 0.6157 0.1333 Baa -0.3771 27.286 9.736 9.101 -0.3253 0.9292 0.1756 21 O(17) Bbb -0.3363 24.337 8.684 8.118 0.9207 0.3535 -0.1650 Bcc 0.7134 -51.623 -18.420 -17.220 0.2154 -0.1080 0.9705 Baa -0.0219 -11.667 -4.163 -3.892 -0.5669 0.7541 0.3316 22 H(1) Bbb -0.0140 -7.470 -2.666 -2.492 0.3962 -0.1033 0.9123 Bcc 0.0359 19.138 6.829 6.384 0.7222 0.6486 -0.2402 --------------------------------------------------------------------------------- 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 --- -2.4595 0.0003 0.0012 0.0015 3.4812 9.7054 Low frequencies --- 52.6821 88.1079 144.2927 Diagonal vibrational polarizability: 27.6845334 29.5844992 25.6341175 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 -- 52.6737 88.0968 144.2886 Red. masses -- 4.2149 2.6053 1.6116 Frc consts -- 0.0069 0.0119 0.0198 IR Inten -- 2.0238 3.4784 2.6574 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.10 -0.09 -0.05 0.03 -0.05 0.11 0.03 0.04 2 6 0.02 0.02 -0.08 0.03 0.03 -0.05 0.04 0.02 0.04 3 1 0.03 -0.01 -0.15 0.11 0.02 -0.03 0.04 0.01 0.01 4 1 0.02 0.01 -0.07 0.04 0.09 -0.13 0.01 0.05 0.10 5 6 0.01 -0.02 0.00 0.01 -0.01 0.02 -0.02 0.00 -0.02 6 6 0.00 0.00 0.00 -0.03 -0.12 0.15 -0.01 -0.08 -0.03 7 1 -0.02 0.00 0.06 -0.03 -0.13 0.37 0.01 -0.08 0.03 8 1 0.02 -0.06 -0.02 -0.08 -0.33 0.08 0.01 -0.13 -0.05 9 6 0.02 0.07 -0.05 -0.02 -0.01 0.06 0.01 -0.04 -0.06 10 6 0.06 0.01 0.25 -0.08 0.08 -0.13 -0.04 0.04 0.05 11 1 0.11 0.13 0.21 -0.21 0.22 -0.34 0.21 -0.18 0.43 12 1 0.15 0.09 0.47 -0.22 0.10 0.03 -0.03 -0.08 -0.38 13 1 -0.04 -0.24 0.30 0.15 -0.01 -0.25 -0.34 0.46 0.21 14 6 0.01 -0.12 0.00 0.15 0.02 0.02 -0.05 0.05 -0.03 15 1 0.04 -0.16 -0.06 0.30 -0.02 0.08 0.07 0.01 0.00 16 1 -0.01 -0.16 0.05 0.09 -0.05 0.07 -0.17 -0.03 -0.07 17 1 0.01 -0.12 0.01 0.18 0.14 -0.08 -0.08 0.19 -0.01 18 8 -0.01 0.02 0.07 -0.10 0.01 -0.08 -0.05 0.01 -0.06 19 8 -0.03 -0.01 0.14 -0.02 0.01 0.11 0.03 0.02 0.08 20 1 -0.11 -0.10 0.22 0.08 -0.07 0.09 0.08 -0.08 0.10 21 8 -0.06 0.05 -0.33 0.04 0.00 -0.07 0.07 -0.03 -0.02 22 1 -0.06 0.07 -0.28 0.07 -0.03 0.03 0.08 -0.05 0.02 4 5 6 A A A Frequencies -- 169.0871 196.6649 225.0510 Red. masses -- 1.9149 2.8390 1.1396 Frc consts -- 0.0323 0.0647 0.0340 IR Inten -- 1.3402 0.0238 0.5552 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.00 -0.04 -0.23 -0.17 0.00 0.28 0.25 0.00 2 6 0.02 0.01 -0.04 -0.12 -0.09 0.00 0.01 -0.02 0.01 3 1 0.10 0.01 0.02 -0.18 -0.03 0.10 -0.21 -0.08 -0.31 4 1 0.05 0.06 -0.15 -0.06 -0.16 -0.11 -0.06 -0.23 0.32 5 6 0.03 -0.01 0.05 0.02 0.03 0.01 0.01 -0.01 0.01 6 6 0.02 0.01 0.07 -0.01 0.09 0.03 0.01 0.03 0.00 7 1 0.02 0.01 0.09 0.00 0.09 -0.06 -0.02 0.03 -0.04 8 1 0.03 -0.02 0.06 0.00 0.17 0.06 0.01 0.06 0.01 9 6 0.00 0.02 0.02 -0.05 0.01 0.02 0.00 0.03 0.01 10 6 -0.02 0.05 -0.04 0.02 -0.11 -0.05 0.01 0.01 -0.01 11 1 0.11 -0.21 0.27 0.03 -0.39 0.14 0.00 -0.01 0.00 12 1 -0.02 -0.07 -0.50 0.16 -0.17 -0.35 0.02 0.01 -0.03 13 1 -0.20 0.50 0.05 -0.07 0.12 0.00 0.02 0.03 -0.01 14 6 0.09 -0.09 0.05 0.13 0.11 0.01 0.04 0.01 0.01 15 1 -0.02 -0.05 0.02 0.16 0.14 0.11 0.43 -0.15 0.05 16 1 0.20 -0.02 0.11 0.17 0.14 0.03 -0.27 -0.24 0.00 17 1 0.12 -0.23 0.03 0.17 0.12 -0.09 0.00 0.41 -0.04 18 8 0.03 0.00 0.08 0.04 -0.02 -0.05 0.01 -0.02 0.00 19 8 -0.11 -0.03 -0.11 0.12 -0.01 0.11 -0.04 -0.04 -0.03 20 1 -0.20 0.11 -0.12 0.26 -0.05 0.04 -0.13 -0.06 0.03 21 8 -0.02 0.02 -0.04 -0.17 0.00 -0.07 -0.03 0.02 0.01 22 1 -0.03 0.02 -0.07 -0.19 0.07 0.01 -0.03 0.03 -0.03 7 8 9 A A A Frequencies -- 258.3270 279.9590 314.6326 Red. masses -- 1.2285 2.9238 2.4493 Frc consts -- 0.0483 0.1350 0.1429 IR Inten -- 1.8015 10.6596 11.3636 Atom AN X Y Z X Y Z X Y Z 1 1 -0.31 -0.38 0.03 -0.28 0.06 -0.10 0.23 -0.06 0.08 2 6 -0.01 -0.04 0.02 -0.05 0.07 -0.10 0.19 0.06 0.07 3 1 0.22 0.05 0.41 0.09 0.06 -0.02 0.40 0.05 0.19 4 1 0.07 0.19 -0.34 0.01 0.15 -0.32 0.14 0.33 0.06 5 6 0.01 -0.01 -0.01 -0.03 0.03 0.04 0.03 -0.03 -0.02 6 6 0.02 0.03 -0.04 -0.03 -0.03 0.05 -0.02 0.03 0.00 7 1 0.00 0.03 -0.09 0.04 -0.04 0.09 -0.05 0.04 -0.03 8 1 0.05 0.07 -0.02 -0.06 -0.07 0.04 -0.03 0.06 0.01 9 6 0.02 0.02 -0.03 -0.06 -0.07 0.02 -0.06 0.04 0.02 10 6 0.03 0.02 0.00 -0.09 -0.04 0.01 -0.07 0.04 0.01 11 1 0.03 0.03 -0.01 -0.08 -0.01 0.01 -0.06 0.06 0.00 12 1 0.04 0.03 0.03 -0.12 -0.04 0.03 -0.10 0.04 0.03 13 1 0.02 -0.02 0.00 -0.09 -0.03 0.01 -0.06 0.04 0.01 14 6 0.01 0.02 -0.01 -0.06 -0.04 0.04 -0.02 -0.09 -0.03 15 1 0.29 -0.09 0.03 0.33 -0.22 0.02 0.08 -0.17 -0.11 16 1 -0.21 -0.16 -0.03 -0.39 -0.31 0.04 -0.11 -0.18 -0.01 17 1 -0.02 0.31 -0.04 -0.12 0.36 0.05 -0.05 -0.01 0.02 18 8 0.00 0.00 0.01 0.09 0.00 0.11 0.02 -0.05 -0.06 19 8 -0.07 -0.05 0.02 0.19 0.13 -0.11 0.06 -0.05 0.00 20 1 -0.20 -0.13 0.13 -0.03 0.02 0.06 0.43 0.17 -0.29 21 8 0.02 0.02 0.03 0.00 -0.06 -0.03 -0.17 0.04 0.02 22 1 0.02 0.02 -0.02 0.01 -0.09 -0.09 -0.20 0.11 0.11 10 11 12 A A A Frequencies -- 324.9445 333.7025 362.0091 Red. masses -- 2.1936 1.4042 3.0136 Frc consts -- 0.1365 0.0921 0.2327 IR Inten -- 12.2131 74.1938 10.3948 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.01 -0.04 0.10 -0.02 0.02 0.07 -0.15 0.16 2 6 -0.04 0.01 -0.03 0.05 0.01 0.02 -0.05 -0.01 0.15 3 1 0.00 0.00 -0.02 0.07 0.01 0.04 -0.13 0.04 0.25 4 1 -0.02 0.02 -0.10 0.02 0.06 0.07 -0.08 -0.01 0.25 5 6 -0.03 -0.01 0.01 0.01 0.00 -0.04 -0.06 0.03 0.02 6 6 0.00 -0.02 0.08 -0.02 0.01 0.04 -0.02 0.00 -0.03 7 1 -0.05 -0.01 0.22 -0.03 0.01 0.06 -0.04 0.00 0.02 8 1 -0.06 -0.14 0.04 -0.11 0.01 0.03 0.07 -0.06 -0.04 9 6 0.07 0.08 0.11 0.01 0.02 0.12 -0.03 0.03 -0.12 10 6 0.17 -0.06 -0.04 0.02 -0.01 -0.02 0.03 -0.06 -0.01 11 1 0.04 -0.31 0.00 -0.05 -0.10 -0.03 0.04 -0.12 0.04 12 1 0.33 -0.09 -0.22 0.02 -0.03 -0.12 0.19 -0.03 0.02 13 1 0.24 0.03 -0.08 0.11 0.10 -0.06 -0.07 -0.18 0.04 14 6 -0.13 -0.05 0.01 -0.04 -0.01 -0.04 0.12 -0.19 0.04 15 1 -0.03 -0.13 -0.07 -0.16 0.02 -0.09 0.23 -0.30 -0.10 16 1 -0.29 -0.16 -0.04 -0.01 0.02 -0.04 0.16 -0.29 0.34 17 1 -0.20 0.08 0.12 -0.06 -0.12 0.03 0.19 -0.26 -0.10 18 8 -0.07 -0.02 -0.05 0.01 0.00 -0.05 -0.11 0.04 -0.08 19 8 -0.01 0.01 0.00 0.05 0.01 -0.03 0.05 0.16 -0.06 20 1 0.34 0.23 -0.29 -0.52 -0.50 0.50 -0.09 -0.09 0.12 21 8 0.04 0.07 -0.03 -0.03 0.01 -0.01 0.03 0.05 0.03 22 1 0.04 0.09 0.08 -0.05 0.02 -0.18 0.04 0.02 0.01 13 14 15 A A A Frequencies -- 381.9664 419.0098 480.5693 Red. masses -- 2.4601 2.1953 2.8682 Frc consts -- 0.2115 0.2271 0.3903 IR Inten -- 4.4535 0.6724 2.8324 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.20 0.08 -0.03 0.27 -0.04 -0.23 0.10 -0.06 2 6 -0.03 -0.05 0.08 0.03 0.11 -0.03 -0.04 -0.02 -0.05 3 1 -0.14 0.03 0.19 0.24 0.01 -0.13 -0.11 -0.03 -0.13 4 1 -0.04 -0.10 0.11 0.00 0.28 -0.07 0.05 -0.19 -0.20 5 6 0.00 0.03 -0.04 -0.09 -0.06 0.09 0.09 0.03 0.11 6 6 0.00 0.06 -0.04 -0.04 0.07 -0.05 0.16 0.03 0.03 7 1 0.07 0.06 -0.39 -0.06 0.09 -0.49 0.14 0.03 -0.08 8 1 -0.14 0.45 0.07 0.06 0.50 0.09 0.30 0.11 0.07 9 6 0.06 -0.09 0.22 -0.01 0.00 0.03 0.09 -0.05 -0.07 10 6 -0.04 0.05 0.01 0.01 -0.03 0.00 0.03 0.10 0.00 11 1 -0.07 0.13 -0.07 -0.04 -0.10 -0.01 0.17 0.33 -0.01 12 1 -0.26 0.01 -0.04 0.06 -0.03 -0.03 -0.20 0.09 0.08 13 1 0.14 0.24 -0.08 0.03 -0.04 -0.02 -0.01 0.16 0.03 14 6 0.01 -0.06 -0.04 0.03 0.03 0.11 -0.06 -0.03 0.14 15 1 0.10 -0.14 -0.13 0.03 0.08 0.23 -0.14 -0.07 -0.04 16 1 -0.05 -0.15 0.04 0.10 0.09 0.12 -0.15 -0.09 0.10 17 1 0.01 -0.02 -0.05 0.08 0.02 -0.01 -0.15 -0.08 0.37 18 8 -0.01 0.06 -0.02 -0.11 -0.11 -0.02 -0.08 0.00 -0.15 19 8 -0.03 0.06 0.01 0.04 -0.05 -0.02 0.02 0.02 -0.01 20 1 0.17 0.21 -0.17 0.02 -0.14 0.03 -0.03 -0.18 0.10 21 8 0.05 -0.11 -0.10 0.08 0.00 -0.04 -0.11 -0.08 0.03 22 1 0.05 -0.09 -0.01 0.12 -0.06 -0.05 -0.20 0.08 -0.04 16 17 18 A A A Frequencies -- 515.9802 565.5697 670.2194 Red. masses -- 3.7978 3.2654 1.0620 Frc consts -- 0.5957 0.6154 0.2811 IR Inten -- 2.4092 10.6071 74.7601 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.06 -0.02 -0.11 0.21 0.08 -0.01 0.01 0.00 2 6 0.04 -0.07 -0.02 -0.17 0.22 0.08 0.00 0.01 0.00 3 1 0.13 -0.11 -0.04 -0.13 0.21 0.09 0.00 0.00 0.00 4 1 0.00 0.03 0.01 -0.20 0.29 0.11 0.00 0.01 0.00 5 6 -0.10 -0.16 -0.01 -0.11 0.14 -0.03 0.00 0.00 -0.01 6 6 0.00 -0.12 -0.12 0.00 -0.03 -0.07 0.01 0.00 0.00 7 1 -0.14 -0.10 -0.11 0.07 -0.04 0.24 0.02 0.00 0.00 8 1 0.03 -0.11 -0.11 -0.08 -0.29 -0.16 -0.01 0.02 0.01 9 6 0.14 0.00 0.03 0.10 -0.04 0.01 0.00 0.00 0.00 10 6 0.14 0.11 -0.01 0.11 0.07 0.00 0.01 0.01 0.00 11 1 0.16 0.20 -0.06 0.15 0.19 -0.04 0.03 0.03 0.01 12 1 -0.03 0.08 -0.04 -0.06 0.05 -0.01 0.01 0.01 0.02 13 1 0.22 0.23 -0.05 0.15 0.17 -0.03 -0.01 -0.01 0.02 14 6 0.04 0.04 -0.03 0.02 -0.01 -0.03 0.00 0.01 0.00 15 1 0.09 0.17 0.35 0.14 -0.10 -0.12 -0.01 0.01 -0.01 16 1 0.15 0.18 -0.15 0.11 -0.08 0.27 0.00 0.00 0.03 17 1 0.13 0.17 -0.29 0.12 -0.10 -0.22 0.00 0.00 0.00 18 8 -0.12 -0.04 0.15 0.06 -0.06 0.01 0.01 -0.01 0.00 19 8 0.05 0.16 -0.03 0.02 -0.16 0.00 0.00 0.00 -0.03 20 1 0.00 0.09 0.03 0.03 -0.08 -0.04 -0.11 -0.12 0.09 21 8 -0.15 -0.03 0.03 -0.05 -0.07 0.01 -0.01 -0.01 -0.05 22 1 -0.27 0.20 -0.01 -0.12 0.04 -0.09 0.10 0.01 0.97 19 20 21 A A A Frequencies -- 766.3959 845.9732 864.2579 Red. masses -- 3.9046 3.5085 2.6629 Frc consts -- 1.3512 1.4794 1.1719 IR Inten -- 1.8387 3.4853 5.2674 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.02 0.03 -0.26 0.08 0.04 0.19 -0.27 -0.06 2 6 -0.05 0.04 0.03 -0.03 0.09 0.04 0.10 -0.07 -0.07 3 1 -0.04 0.06 0.07 -0.30 0.18 0.04 -0.06 0.03 0.06 4 1 -0.09 0.11 0.10 0.08 -0.23 -0.11 0.10 -0.17 0.00 5 6 -0.01 -0.02 0.01 0.09 0.04 0.03 -0.01 0.13 -0.06 6 6 0.14 0.13 0.26 0.19 -0.17 -0.15 0.05 0.20 -0.08 7 1 0.15 0.14 0.06 0.22 -0.17 -0.23 0.14 0.17 0.55 8 1 0.26 0.26 0.31 0.29 -0.06 -0.09 -0.13 -0.37 -0.27 9 6 0.00 -0.02 -0.08 0.05 0.02 0.11 0.02 0.00 0.03 10 6 0.00 0.00 -0.03 -0.17 -0.09 0.04 -0.05 -0.04 0.01 11 1 0.16 0.13 0.05 -0.34 -0.22 -0.04 -0.02 0.03 -0.01 12 1 -0.04 0.02 0.08 -0.18 -0.12 -0.06 -0.18 -0.07 0.01 13 1 -0.18 -0.05 0.07 0.04 -0.03 -0.05 -0.02 0.04 0.00 14 6 0.02 -0.01 -0.29 0.03 0.01 -0.07 -0.03 0.03 0.07 15 1 -0.04 0.03 -0.26 -0.02 -0.01 -0.18 0.06 -0.01 0.06 16 1 -0.03 0.02 -0.45 -0.02 -0.02 -0.09 0.04 0.01 0.26 17 1 -0.01 0.04 -0.25 -0.01 -0.02 0.03 0.03 -0.01 -0.05 18 8 -0.14 -0.10 0.10 -0.09 -0.05 0.06 -0.13 -0.09 0.07 19 8 0.03 0.01 -0.02 0.03 -0.02 -0.02 0.03 -0.02 -0.02 20 1 0.02 -0.02 0.00 0.01 -0.04 0.00 0.05 -0.05 -0.01 21 8 0.02 -0.05 0.00 -0.02 0.18 0.00 0.03 -0.03 -0.01 22 1 0.00 -0.02 -0.03 -0.02 0.17 0.03 0.04 -0.05 0.00 22 23 24 A A A Frequencies -- 899.0162 951.1859 987.2273 Red. masses -- 2.2487 1.4014 1.9268 Frc consts -- 1.0708 0.7471 1.1064 IR Inten -- 11.8372 0.8678 2.8170 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.17 -0.02 -0.22 0.31 0.03 0.30 -0.31 -0.07 2 6 0.08 0.02 -0.02 0.05 -0.09 0.06 0.01 -0.03 -0.09 3 1 -0.29 0.19 0.10 0.25 -0.28 -0.27 -0.01 0.05 0.11 4 1 0.18 -0.35 -0.08 0.14 -0.06 -0.23 -0.09 0.05 0.15 5 6 0.09 0.13 0.00 -0.05 0.03 0.06 -0.09 0.05 -0.08 6 6 -0.15 -0.09 0.02 0.00 -0.01 0.00 0.08 -0.10 0.10 7 1 -0.13 -0.08 -0.27 0.03 -0.01 -0.01 0.21 -0.11 -0.28 8 1 -0.21 0.22 0.10 0.04 0.00 0.01 -0.01 0.25 0.19 9 6 -0.05 0.00 -0.04 0.00 0.00 0.00 0.02 -0.02 0.02 10 6 0.08 0.07 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.05 11 1 0.06 -0.01 0.01 -0.02 -0.02 -0.01 0.19 0.08 0.08 12 1 0.25 0.10 -0.01 0.01 0.00 -0.01 0.02 0.03 0.11 13 1 0.06 -0.02 -0.01 0.03 0.01 -0.01 -0.25 -0.11 0.08 14 6 0.05 0.06 -0.01 -0.04 0.08 -0.07 -0.09 0.03 0.06 15 1 -0.06 -0.05 -0.39 0.14 -0.13 -0.40 0.12 -0.05 0.09 16 1 -0.10 -0.09 0.06 0.04 -0.08 0.44 0.09 0.01 0.42 17 1 -0.06 -0.08 0.30 0.08 -0.19 -0.28 0.07 -0.06 -0.28 18 8 -0.08 -0.05 0.08 0.02 -0.01 0.00 0.00 0.06 0.01 19 8 0.03 -0.03 -0.02 -0.01 0.02 0.01 0.03 -0.05 -0.01 20 1 0.01 -0.01 -0.02 0.00 0.01 0.00 0.00 0.01 -0.02 21 8 -0.01 -0.04 0.01 0.00 0.00 0.00 -0.01 0.07 0.00 22 1 -0.02 -0.03 -0.01 0.00 0.00 -0.02 -0.03 0.09 -0.03 25 26 27 A A A Frequencies -- 1012.6880 1014.6478 1024.0949 Red. masses -- 2.1990 2.9068 1.3720 Frc consts -- 1.3287 1.7632 0.8478 IR Inten -- 10.7101 3.4887 0.3657 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.08 0.03 -0.09 0.11 0.03 -0.29 0.11 0.04 2 6 0.02 0.00 0.04 0.00 -0.03 0.04 0.05 0.05 0.05 3 1 -0.05 -0.02 -0.06 0.09 -0.11 -0.09 -0.21 0.10 -0.03 4 1 0.10 -0.15 -0.11 0.05 -0.02 -0.08 0.20 -0.29 -0.17 5 6 0.01 -0.03 0.02 0.01 -0.03 0.03 0.03 -0.02 0.01 6 6 0.05 0.02 -0.03 -0.08 0.02 0.01 -0.03 0.01 -0.01 7 1 0.09 0.01 0.06 -0.20 0.03 0.03 -0.10 0.02 0.05 8 1 0.05 -0.07 -0.05 -0.08 -0.01 -0.01 -0.24 0.00 -0.03 9 6 -0.04 0.03 0.03 0.02 -0.03 -0.04 0.02 0.00 0.06 10 6 -0.04 0.13 0.00 0.06 -0.13 0.02 0.01 -0.04 -0.10 11 1 -0.25 -0.32 0.08 0.22 0.34 -0.11 0.39 0.19 0.13 12 1 0.58 0.21 -0.03 -0.62 -0.23 0.00 -0.04 0.04 0.20 13 1 0.00 -0.26 -0.02 0.09 0.33 0.00 -0.43 -0.14 0.14 14 6 -0.05 -0.05 -0.02 0.02 -0.01 -0.02 -0.04 -0.04 -0.01 15 1 0.05 0.03 0.28 -0.03 0.01 -0.03 0.04 0.02 0.23 16 1 0.09 0.08 -0.06 -0.03 -0.01 -0.10 0.08 0.07 -0.05 17 1 0.05 0.07 -0.27 -0.02 0.01 0.07 0.04 0.05 -0.22 18 8 -0.07 0.15 0.01 -0.10 0.21 0.04 0.02 -0.03 -0.02 19 8 0.08 -0.11 -0.03 0.11 -0.15 -0.05 -0.02 0.02 0.01 20 1 -0.02 0.01 -0.02 -0.05 0.05 -0.04 0.01 -0.02 0.01 21 8 0.00 -0.09 0.00 0.00 0.07 -0.01 0.00 0.02 0.00 22 1 -0.03 -0.04 0.02 0.06 -0.02 0.06 0.00 0.02 -0.03 28 29 30 A A A Frequencies -- 1039.0768 1145.5024 1190.3664 Red. masses -- 1.4644 1.6262 1.9016 Frc consts -- 0.9315 1.2572 1.5875 IR Inten -- 4.1682 11.0403 32.1115 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.10 0.00 -0.04 0.24 0.03 -0.07 0.17 0.03 2 6 0.07 0.05 0.00 -0.03 -0.07 0.05 -0.02 -0.02 0.04 3 1 -0.26 0.17 0.06 0.23 -0.22 -0.14 0.08 -0.09 -0.08 4 1 0.16 -0.29 -0.07 -0.01 0.13 -0.10 -0.01 0.10 -0.07 5 6 -0.01 0.01 0.00 0.03 0.12 -0.04 0.05 0.04 -0.08 6 6 -0.01 0.00 0.06 0.02 -0.03 0.00 -0.03 0.00 0.07 7 1 0.00 0.00 -0.05 0.57 -0.10 -0.05 -0.24 0.03 -0.04 8 1 0.06 0.08 0.08 -0.43 0.08 -0.01 -0.49 0.18 0.07 9 6 -0.03 0.00 -0.09 -0.08 -0.07 -0.01 0.19 0.03 -0.09 10 6 0.03 -0.01 0.09 0.05 0.02 0.01 -0.10 -0.01 0.02 11 1 -0.23 -0.02 -0.16 0.05 0.07 -0.02 -0.26 -0.21 -0.01 12 1 -0.19 -0.12 -0.18 0.07 0.02 -0.03 -0.07 -0.05 -0.07 13 1 0.40 0.26 -0.11 0.10 0.07 -0.02 -0.03 -0.13 -0.01 14 6 -0.08 -0.04 -0.01 0.01 -0.07 0.01 -0.01 -0.02 0.03 15 1 0.09 0.01 0.30 -0.05 0.07 0.28 0.01 0.01 0.11 16 1 0.14 0.09 0.08 0.05 0.07 -0.24 0.03 0.03 0.02 17 1 0.07 0.05 -0.40 -0.02 0.15 0.02 -0.01 0.03 0.01 18 8 0.03 -0.02 -0.03 -0.02 -0.03 0.01 -0.01 -0.01 0.02 19 8 -0.02 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 20 1 0.00 -0.02 0.01 0.02 -0.03 0.00 0.03 -0.06 0.00 21 8 0.00 0.01 0.00 -0.01 0.06 0.00 0.03 -0.03 0.00 22 1 0.03 -0.05 0.02 0.07 -0.11 -0.02 -0.26 0.53 0.03 31 32 33 A A A Frequencies -- 1232.7908 1255.8448 1283.8614 Red. masses -- 2.6191 2.5748 1.8987 Frc consts -- 2.3452 2.3926 1.8439 IR Inten -- 22.2717 23.1438 36.4543 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.16 -0.03 0.32 0.00 -0.05 0.08 -0.21 -0.04 2 6 0.06 -0.05 -0.03 -0.09 -0.04 -0.07 0.01 0.03 -0.07 3 1 0.14 -0.09 -0.04 0.22 -0.03 0.18 -0.02 0.12 0.15 4 1 0.10 -0.18 -0.06 -0.24 0.29 0.19 -0.05 -0.12 0.18 5 6 -0.17 0.21 0.15 0.26 0.09 0.16 -0.03 -0.09 0.20 6 6 -0.11 -0.03 -0.01 -0.07 -0.03 -0.05 -0.02 0.04 -0.03 7 1 0.08 -0.05 0.01 -0.36 0.01 -0.01 0.42 -0.03 0.15 8 1 0.53 0.03 0.06 0.11 -0.02 -0.03 -0.63 0.05 -0.06 9 6 0.10 0.01 0.02 0.00 0.01 0.02 0.05 -0.11 -0.04 10 6 -0.04 -0.02 -0.02 0.01 -0.01 -0.01 -0.02 0.03 0.01 11 1 0.01 -0.04 0.04 0.05 0.01 0.01 -0.04 -0.04 0.02 12 1 -0.03 -0.01 0.04 -0.02 0.00 0.03 0.09 0.02 -0.06 13 1 -0.07 -0.07 0.01 -0.03 0.00 0.01 0.05 -0.08 -0.03 14 6 0.05 -0.09 -0.05 -0.11 -0.03 -0.05 0.01 0.03 -0.03 15 1 -0.18 0.09 0.13 0.18 -0.07 0.11 0.02 -0.05 -0.23 16 1 -0.01 0.04 -0.43 0.20 0.16 0.07 -0.08 -0.02 -0.09 17 1 -0.02 0.22 0.00 0.07 0.03 -0.45 0.06 -0.10 -0.13 18 8 0.04 0.00 -0.03 -0.03 -0.02 0.00 0.01 0.02 -0.03 19 8 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.04 -0.01 0.02 0.01 -0.05 0.01 -0.06 0.05 0.02 21 8 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 22 1 -0.14 0.31 0.04 0.04 -0.09 0.01 -0.07 0.19 0.01 34 35 36 A A A Frequencies -- 1361.1405 1372.1253 1388.4644 Red. masses -- 1.4651 2.2888 1.1673 Frc consts -- 1.5992 2.5389 1.3259 IR Inten -- 1.9273 48.7797 67.5324 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.06 0.01 0.03 -0.04 -0.01 0.04 -0.05 0.00 2 6 -0.01 0.01 0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 3 1 -0.04 0.03 0.02 0.08 0.00 0.05 0.05 -0.02 -0.01 4 1 -0.01 0.01 0.01 -0.02 -0.08 0.06 0.02 -0.06 -0.01 5 6 0.07 -0.07 -0.05 0.01 -0.03 0.05 -0.03 0.02 0.02 6 6 -0.14 0.03 0.01 0.02 -0.05 -0.03 0.05 0.00 0.00 7 1 0.55 -0.06 0.10 0.54 -0.11 -0.04 -0.28 0.04 -0.06 8 1 0.46 -0.01 0.04 -0.24 0.09 -0.01 -0.11 -0.06 -0.03 9 6 0.01 -0.05 0.01 -0.08 0.27 0.01 -0.01 -0.04 0.00 10 6 -0.03 -0.01 -0.01 0.07 -0.05 0.00 0.00 0.01 0.00 11 1 0.12 0.09 0.07 -0.15 0.02 -0.23 0.03 0.01 0.02 12 1 0.14 0.02 0.02 -0.31 -0.08 0.07 0.06 0.01 -0.01 13 1 0.11 0.04 -0.06 -0.31 0.16 0.17 0.05 0.00 -0.03 14 6 -0.02 0.02 -0.02 0.00 0.01 0.00 0.01 0.00 0.01 15 1 0.13 0.00 0.11 0.00 -0.01 -0.05 -0.05 0.01 -0.04 16 1 0.05 -0.01 0.17 -0.04 -0.01 -0.03 -0.05 -0.02 -0.08 17 1 -0.05 -0.10 0.10 0.03 -0.03 -0.06 0.03 0.00 -0.05 18 8 -0.01 0.01 0.02 0.00 0.02 0.01 0.01 0.04 0.03 19 8 -0.02 0.01 -0.02 -0.01 0.00 -0.01 -0.04 0.01 -0.03 20 1 0.22 -0.30 -0.03 0.18 -0.25 -0.02 0.54 -0.74 -0.08 21 8 0.02 0.01 0.00 0.03 -0.13 0.01 0.00 0.02 0.00 22 1 -0.15 0.34 0.00 -0.13 0.20 -0.01 0.03 -0.06 -0.03 37 38 39 A A A Frequencies -- 1408.1452 1413.9848 1425.2870 Red. masses -- 1.3037 1.3278 1.2633 Frc consts -- 1.5231 1.5641 1.5120 IR Inten -- 14.3470 43.2304 11.0571 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.25 0.05 -0.17 0.23 -0.04 -0.19 0.29 -0.03 2 6 -0.06 0.06 0.04 0.05 -0.06 -0.03 0.05 -0.07 -0.01 3 1 0.25 -0.14 -0.20 -0.23 0.12 0.18 -0.33 0.13 0.16 4 1 0.09 -0.25 -0.18 -0.08 0.24 0.14 -0.07 0.32 0.08 5 6 0.02 -0.01 -0.04 -0.02 0.02 0.03 0.00 0.00 -0.03 6 6 0.00 0.00 0.01 0.04 -0.01 0.00 -0.03 0.01 0.01 7 1 0.01 0.00 -0.08 -0.09 0.01 -0.13 0.09 -0.01 -0.05 8 1 0.03 -0.07 -0.01 -0.16 -0.10 -0.05 0.13 -0.07 -0.01 9 6 -0.02 0.02 0.00 -0.04 0.05 0.00 0.00 -0.02 0.01 10 6 -0.05 -0.04 0.00 -0.08 -0.07 0.00 0.03 0.02 0.00 11 1 0.16 0.18 0.06 0.25 0.31 0.07 -0.08 -0.10 -0.03 12 1 0.24 0.03 0.06 0.42 0.05 0.11 -0.15 -0.02 -0.04 13 1 0.17 0.18 -0.10 0.28 0.34 -0.16 -0.10 -0.11 0.06 14 6 -0.01 0.00 0.10 0.01 -0.01 -0.02 0.00 0.00 0.11 15 1 -0.04 -0.15 -0.34 -0.04 0.04 0.05 -0.11 -0.14 -0.38 16 1 -0.07 0.13 -0.31 0.00 -0.04 0.05 -0.08 0.12 -0.34 17 1 0.16 0.01 -0.33 -0.02 0.03 0.04 0.18 0.07 -0.37 18 8 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 19 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.08 0.10 0.02 -0.04 0.04 0.01 0.03 -0.05 0.00 21 8 0.01 -0.01 0.00 0.02 -0.03 0.00 0.00 0.01 0.00 22 1 -0.06 0.14 0.02 -0.10 0.20 0.01 -0.01 0.02 0.01 40 41 42 A A A Frequencies -- 1454.4401 1473.0069 1479.8375 Red. masses -- 1.1139 1.0753 1.2705 Frc consts -- 1.3883 1.3746 1.6393 IR Inten -- 4.9143 10.6301 21.5003 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.01 0.00 0.00 0.03 0.00 0.02 0.24 -0.02 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 3 1 -0.05 -0.01 -0.04 0.03 0.01 0.04 0.21 0.05 0.29 4 1 -0.02 0.07 0.04 0.00 -0.04 0.01 0.01 -0.25 0.07 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 6 6 0.01 -0.05 -0.06 -0.02 0.01 0.02 -0.04 0.00 0.02 7 1 -0.03 -0.05 0.64 0.10 0.00 -0.11 0.21 -0.03 -0.12 8 1 0.03 0.65 0.18 -0.03 -0.09 -0.02 -0.02 -0.06 -0.01 9 6 0.02 0.03 -0.01 0.04 0.01 -0.03 0.09 0.08 -0.01 10 6 -0.03 -0.01 -0.01 -0.01 0.00 -0.05 -0.06 0.00 0.01 11 1 0.09 0.00 0.10 -0.02 -0.49 0.26 0.18 0.14 0.14 12 1 0.04 0.02 0.07 -0.17 0.16 0.64 -0.01 -0.07 -0.24 13 1 0.13 0.05 -0.08 0.15 0.33 -0.11 0.15 -0.26 -0.09 14 6 0.00 0.00 0.02 0.00 0.00 0.00 0.02 -0.01 0.01 15 1 0.00 -0.02 -0.03 -0.02 0.01 0.00 -0.28 0.09 -0.06 16 1 -0.05 0.00 -0.07 -0.01 -0.01 0.01 -0.03 -0.11 0.15 17 1 0.04 -0.04 -0.06 0.00 0.01 -0.01 0.03 0.22 -0.11 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 0.04 -0.04 -0.01 0.02 -0.02 0.00 0.04 -0.03 -0.01 21 8 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.04 -0.01 0.01 22 1 0.07 -0.18 -0.02 0.08 -0.17 0.00 0.19 -0.43 -0.02 43 44 45 A A A Frequencies -- 1487.0825 1490.6603 1500.6237 Red. masses -- 1.0481 1.1675 1.1812 Frc consts -- 1.3656 1.5285 1.5672 IR Inten -- 1.1944 17.4166 10.1538 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 -0.22 0.00 0.09 0.34 -0.03 0.01 -0.07 0.01 2 6 0.02 0.02 -0.01 -0.03 0.00 -0.02 0.01 0.00 0.01 3 1 0.09 -0.08 -0.19 0.27 0.07 0.40 -0.08 -0.01 -0.09 4 1 -0.09 0.00 0.30 0.04 -0.33 0.02 0.00 0.09 -0.04 5 6 0.01 -0.01 0.00 0.00 -0.01 -0.03 0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.04 0.01 0.01 7 1 0.00 0.00 0.03 -0.16 0.02 0.18 0.09 -0.01 -0.01 8 1 0.00 0.02 0.00 0.07 0.12 0.03 0.02 -0.01 0.01 9 6 -0.01 -0.01 0.00 -0.06 -0.07 0.01 0.10 -0.01 -0.01 10 6 0.01 0.00 0.00 0.04 0.00 0.00 -0.02 -0.04 0.01 11 1 -0.01 -0.02 0.00 -0.15 -0.05 -0.15 -0.33 0.16 -0.41 12 1 0.00 0.01 0.02 0.07 0.05 0.13 0.42 0.06 0.09 13 1 0.00 0.02 0.00 -0.14 0.19 0.08 -0.36 0.39 0.18 14 6 -0.01 -0.04 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 15 1 -0.14 -0.09 -0.28 -0.30 0.11 -0.03 -0.08 0.03 0.00 16 1 0.40 0.21 0.21 -0.07 -0.15 0.17 -0.03 -0.04 0.03 17 1 -0.12 0.55 0.09 0.04 0.19 -0.12 0.02 0.04 -0.05 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 0.02 -0.03 0.00 -0.03 0.05 0.00 0.03 -0.03 -0.01 21 8 0.00 0.00 0.00 0.02 0.01 0.00 -0.03 0.02 0.00 22 1 -0.03 0.05 0.00 -0.12 0.29 0.01 0.15 -0.33 -0.01 46 47 48 A A A Frequencies -- 1504.0722 1515.6248 2963.3655 Red. masses -- 1.0619 1.0577 1.0615 Frc consts -- 1.4154 1.4316 5.4922 IR Inten -- 7.3791 10.0765 46.0041 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 0.19 -0.03 0.45 0.22 0.01 0.00 0.00 0.00 2 6 0.01 0.00 -0.03 -0.02 -0.02 0.01 0.00 0.00 0.00 3 1 0.31 0.01 0.25 -0.19 0.11 0.19 0.00 0.00 0.00 4 1 -0.05 -0.30 0.31 0.14 0.03 -0.45 0.00 0.00 0.00 5 6 -0.03 0.02 -0.03 -0.03 -0.03 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.04 7 1 -0.04 0.01 -0.02 0.03 -0.01 0.06 -0.01 -0.10 0.00 8 1 0.03 0.00 0.00 -0.06 0.06 0.01 0.03 0.15 -0.47 9 6 0.02 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.05 11 1 -0.05 0.04 -0.07 0.00 0.01 -0.01 0.09 -0.06 -0.12 12 1 0.07 0.01 0.00 0.02 0.00 0.00 -0.03 0.15 -0.06 13 1 -0.06 0.05 0.03 0.00 0.02 0.00 0.36 -0.01 0.74 14 6 -0.03 0.01 0.02 -0.02 -0.02 -0.01 0.00 0.00 0.00 15 1 0.45 -0.21 -0.02 0.18 -0.17 -0.20 0.00 0.00 0.00 16 1 0.13 0.26 -0.29 0.36 0.28 0.01 0.00 0.00 0.00 17 1 -0.06 -0.25 0.19 -0.14 0.22 0.22 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.01 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 0.00 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 21 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.04 -0.09 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2969.8382 3053.5497 3059.7759 Red. masses -- 1.0675 1.0364 1.0351 Frc consts -- 5.5472 5.6934 5.7095 IR Inten -- 60.7677 14.8543 14.5646 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 0.13 0.00 0.02 0.58 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.03 -0.02 3 1 0.00 0.00 0.00 0.04 0.12 -0.05 0.16 0.48 -0.20 4 1 0.01 0.00 0.00 -0.13 -0.03 -0.05 -0.51 -0.12 -0.19 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 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.16 -0.01 0.00 0.01 0.00 0.00 -0.04 0.00 8 1 -0.07 -0.26 0.80 0.00 0.00 -0.01 0.00 -0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.22 0.00 0.45 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 0.00 0.01 15 1 0.00 0.00 0.00 -0.19 -0.44 0.17 0.04 0.10 -0.04 16 1 0.00 0.00 0.00 -0.29 0.36 0.14 0.07 -0.09 -0.04 17 1 0.01 0.00 0.00 0.62 0.08 0.25 -0.15 -0.02 -0.06 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 52 53 54 A A A Frequencies -- 3078.7867 3093.7826 3128.9642 Red. masses -- 1.0729 1.0891 1.1020 Frc consts -- 5.9917 6.1416 6.3565 IR Inten -- 16.6437 12.1210 20.1537 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.01 4 1 0.00 0.00 0.00 -0.05 -0.01 -0.02 -0.01 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 -0.01 -0.08 0.01 0.00 -0.01 0.00 7 1 -0.01 -0.10 0.00 0.13 0.96 0.02 0.01 0.08 0.00 8 1 0.00 -0.01 0.03 0.01 0.04 -0.16 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.02 0.07 -0.01 0.00 0.01 0.04 -0.08 -0.01 11 1 0.47 -0.32 -0.48 0.08 -0.05 -0.09 -0.39 0.25 0.41 12 1 -0.10 0.59 -0.15 0.00 0.00 0.00 -0.12 0.73 -0.21 13 1 -0.11 0.00 -0.20 -0.01 0.00 -0.01 0.00 -0.02 -0.03 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 -0.01 -0.03 0.01 16 1 0.00 0.00 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 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 -- 3131.1775 3138.7781 3140.6085 Red. masses -- 1.1020 1.1016 1.1031 Frc consts -- 6.3657 6.3945 6.4107 IR Inten -- 11.3403 13.1481 19.4901 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 0.00 0.01 0.14 -0.02 0.03 0.76 2 6 0.01 0.01 0.00 0.00 0.01 -0.02 -0.04 0.00 -0.08 3 1 -0.04 -0.12 0.05 -0.04 -0.13 0.05 -0.07 -0.19 0.06 4 1 -0.14 -0.03 -0.05 -0.01 0.00 -0.01 0.55 0.12 0.18 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.03 -0.01 0.00 0.01 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 -0.08 -0.05 0.00 0.05 -0.08 0.00 -0.01 0.01 0.00 15 1 0.26 0.62 -0.25 0.17 0.35 -0.14 0.00 0.00 0.00 16 1 0.08 -0.13 -0.05 -0.50 0.61 0.27 0.07 -0.09 -0.04 17 1 0.59 0.07 0.25 -0.26 -0.05 -0.11 0.09 0.01 0.04 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 -- 3144.4031 3720.2618 3827.4025 Red. masses -- 1.1024 1.0656 1.0682 Frc consts -- 6.4219 8.6892 9.2197 IR Inten -- 21.7600 343.2382 41.4528 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.02 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.22 0.69 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.49 0.10 0.18 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.02 -0.01 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 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.08 0.18 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.07 0.01 0.03 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 0.00 0.00 0.00 -0.03 -0.02 -0.05 20 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.48 0.32 0.82 21 8 0.00 0.00 0.00 0.05 0.03 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.88 -0.46 0.11 -0.02 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 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 -- 805.228951504.081171889.08635 X 0.99994 -0.00171 0.01041 Y 0.00142 0.99961 0.02801 Z -0.01046 -0.02799 0.99955 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10756 0.05759 0.04585 Rotational constants (GHZ): 2.24128 1.19990 0.95535 Zero-point vibrational energy 496575.1 (Joules/Mol) 118.68429 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.79 126.75 207.60 243.28 282.96 (Kelvin) 323.80 371.67 402.80 452.69 467.52 480.12 520.85 549.56 602.86 691.43 742.38 813.73 964.30 1102.67 1217.17 1243.47 1293.48 1368.54 1420.40 1457.03 1459.85 1473.44 1495.00 1648.12 1712.67 1773.71 1806.88 1847.19 1958.38 1974.18 1997.69 2026.00 2034.41 2050.67 2092.61 2119.33 2129.15 2139.58 2144.73 2159.06 2164.02 2180.64 4263.62 4272.93 4393.37 4402.33 4429.68 4451.26 4501.88 4505.06 4516.00 4518.63 4524.09 5352.62 5506.77 Zero-point correction= 0.189135 (Hartree/Particle) Thermal correction to Energy= 0.200378 Thermal correction to Enthalpy= 0.201322 Thermal correction to Gibbs Free Energy= 0.152470 Sum of electronic and zero-point Energies= -461.846337 Sum of electronic and thermal Energies= -461.835095 Sum of electronic and thermal Enthalpies= -461.834151 Sum of electronic and thermal Free Energies= -461.883003 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.739 41.478 102.818 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.216 Vibrational 123.962 35.516 31.654 Vibration 1 0.596 1.977 4.714 Vibration 2 0.601 1.958 3.702 Vibration 3 0.616 1.909 2.746 Vibration 4 0.625 1.881 2.446 Vibration 5 0.636 1.845 2.164 Vibration 6 0.650 1.803 1.918 Vibration 7 0.667 1.749 1.673 Vibration 8 0.680 1.711 1.534 Vibration 9 0.702 1.646 1.338 Vibration 10 0.709 1.626 1.285 Vibration 11 0.715 1.608 1.242 Vibration 12 0.736 1.551 1.113 Vibration 13 0.751 1.509 1.031 Vibration 14 0.782 1.429 0.895 Vibration 15 0.837 1.293 0.709 Vibration 16 0.871 1.215 0.619 Vibration 17 0.921 1.106 0.513 Q Log10(Q) Ln(Q) Total Bot 0.739205D-70 -70.131235 -161.483136 Total V=0 0.732575D+17 16.864852 38.832757 Vib (Bot) 0.113113D-83 -83.946489 -193.293934 Vib (Bot) 1 0.392356D+01 0.593680 1.366998 Vib (Bot) 2 0.233462D+01 0.368216 0.847849 Vib (Bot) 3 0.140758D+01 0.148472 0.341869 Vib (Bot) 4 0.119220D+01 0.076350 0.175801 Vib (Bot) 5 0.101517D+01 0.006537 0.015052 Vib (Bot) 6 0.877049D+00 -0.056976 -0.131192 Vib (Bot) 7 0.752500D+00 -0.123493 -0.284354 Vib (Bot) 8 0.686765D+00 -0.163192 -0.375763 Vib (Bot) 9 0.599371D+00 -0.222304 -0.511874 Vib (Bot) 10 0.576787D+00 -0.238984 -0.550282 Vib (Bot) 11 0.558639D+00 -0.252869 -0.582252 Vib (Bot) 12 0.505636D+00 -0.296162 -0.681937 Vib (Bot) 13 0.472703D+00 -0.325412 -0.749288 Vib (Bot) 14 0.419375D+00 -0.377398 -0.868990 Vib (Bot) 15 0.347848D+00 -0.458611 -1.055990 Vib (Bot) 16 0.313981D+00 -0.503097 -1.158423 Vib (Bot) 17 0.273314D+00 -0.563338 -1.297133 Vib (V=0) 0.112098D+04 3.049598 7.021960 Vib (V=0) 1 0.445529D+01 0.648876 1.494091 Vib (V=0) 2 0.288756D+01 0.460531 1.060412 Vib (V=0) 3 0.199374D+01 0.299669 0.690014 Vib (V=0) 4 0.179280D+01 0.253533 0.583781 Vib (V=0) 5 0.163162D+01 0.212619 0.489573 Vib (V=0) 6 0.150956D+01 0.178851 0.411820 Vib (V=0) 7 0.140347D+01 0.147203 0.338947 Vib (V=0) 8 0.134950D+01 0.130172 0.299732 Vib (V=0) 9 0.128054D+01 0.107394 0.247284 Vib (V=0) 10 0.126334D+01 0.101519 0.233757 Vib (V=0) 11 0.124972D+01 0.096812 0.222918 Vib (V=0) 12 0.121110D+01 0.083181 0.191532 Vib (V=0) 13 0.118808D+01 0.074844 0.172335 Vib (V=0) 14 0.115259D+01 0.061675 0.142013 Vib (V=0) 15 0.110910D+01 0.044969 0.103545 Vib (V=0) 16 0.109041D+01 0.037590 0.086554 Vib (V=0) 17 0.106983D+01 0.029313 0.067495 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.541462D+06 5.733568 13.202027 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001239 0.000001764 -0.000001300 2 6 0.000004802 -0.000005992 -0.000006060 3 1 0.000000423 -0.000002376 0.000002285 4 1 0.000001955 0.000002707 0.000002731 5 6 -0.000017549 -0.000003791 -0.000011469 6 6 0.000027982 0.000001115 0.000012126 7 1 0.000000761 -0.000004328 0.000003444 8 1 -0.000002525 0.000003119 -0.000003434 9 6 0.000003192 0.000025435 0.000003638 10 6 -0.000007893 -0.000010720 0.000003786 11 1 -0.000000468 -0.000002070 0.000005012 12 1 0.000003351 -0.000001012 -0.000002215 13 1 -0.000001438 0.000006804 -0.000001706 14 6 -0.000002392 0.000000518 -0.000009084 15 1 0.000000101 -0.000001058 -0.000000424 16 1 -0.000004372 0.000006441 0.000000521 17 1 0.000003424 0.000001376 0.000002054 18 8 -0.000006223 0.000002726 0.000002933 19 8 0.000005170 -0.000006658 -0.000002941 20 1 -0.000000671 0.000008165 0.000005971 21 8 -0.000005765 -0.000018694 -0.000016523 22 1 -0.000000626 -0.000003470 0.000010657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027982 RMS 0.000007511 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021247 RMS 0.000004725 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 --- 0.00163 0.00212 0.00272 0.00315 0.00323 Eigenvalues --- 0.01040 0.01105 0.01432 0.03684 0.03994 Eigenvalues --- 0.04225 0.04427 0.04469 0.04525 0.04598 Eigenvalues --- 0.04874 0.05620 0.05683 0.07211 0.07541 Eigenvalues --- 0.08434 0.11788 0.12108 0.12207 0.12573 Eigenvalues --- 0.13236 0.13419 0.14069 0.14388 0.14623 Eigenvalues --- 0.15084 0.17609 0.17876 0.19089 0.19377 Eigenvalues --- 0.20410 0.21303 0.24622 0.25923 0.27133 Eigenvalues --- 0.28847 0.30812 0.31060 0.32365 0.32675 Eigenvalues --- 0.33260 0.33910 0.33993 0.34225 0.34252 Eigenvalues --- 0.34342 0.34420 0.34771 0.34832 0.34891 Eigenvalues --- 0.38146 0.45430 0.50775 0.52547 0.69948 Angle between quadratic step and forces= 73.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00079266 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05897 0.00000 0.00000 0.00000 0.00000 2.05897 R2 2.05798 0.00000 0.00000 0.00001 0.00001 2.05799 R3 2.05818 0.00000 0.00000 0.00001 0.00001 2.05819 R4 2.88160 0.00001 0.00000 0.00003 0.00003 2.88163 R5 2.92716 -0.00002 0.00000 -0.00009 -0.00009 2.92707 R6 2.87297 -0.00001 0.00000 -0.00002 -0.00002 2.87296 R7 2.73034 0.00000 0.00000 0.00000 0.00000 2.73035 R8 2.06145 0.00000 0.00000 0.00001 0.00001 2.06146 R9 2.07938 0.00000 0.00000 0.00001 0.00001 2.07938 R10 2.82445 0.00001 0.00000 0.00004 0.00004 2.82449 R11 2.80751 0.00001 0.00000 0.00002 0.00002 2.80754 R12 2.57491 -0.00002 0.00000 -0.00005 -0.00005 2.57486 R13 2.06040 0.00000 0.00000 0.00004 0.00004 2.06044 R14 2.05921 0.00000 0.00000 -0.00003 -0.00003 2.05919 R15 2.07875 0.00000 0.00000 -0.00001 -0.00001 2.07874 R16 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 R17 2.05788 0.00001 0.00000 0.00002 0.00002 2.05790 R18 2.06126 0.00000 0.00000 0.00001 0.00001 2.06127 R19 2.68692 0.00000 0.00000 -0.00002 -0.00002 2.68691 R20 1.81872 0.00001 0.00000 0.00001 0.00001 1.81873 R21 1.82683 0.00000 0.00000 0.00000 0.00000 1.82682 A1 1.89658 0.00000 0.00000 0.00001 0.00001 1.89660 A2 1.89728 0.00000 0.00000 0.00003 0.00003 1.89731 A3 1.93056 0.00000 0.00000 -0.00001 -0.00001 1.93055 A4 1.89575 0.00000 0.00000 0.00000 0.00000 1.89575 A5 1.91139 0.00000 0.00000 0.00000 0.00000 1.91139 A6 1.93157 0.00000 0.00000 -0.00002 -0.00002 1.93155 A7 1.90731 0.00000 0.00000 0.00001 0.00001 1.90732 A8 1.93916 0.00001 0.00000 0.00002 0.00002 1.93918 A9 1.75398 0.00000 0.00000 0.00001 0.00001 1.75399 A10 1.96791 0.00000 0.00000 -0.00005 -0.00005 1.96786 A11 1.95253 0.00001 0.00000 0.00004 0.00004 1.95257 A12 1.93183 0.00000 0.00000 -0.00003 -0.00003 1.93179 A13 1.85959 0.00000 0.00000 -0.00004 -0.00004 1.85955 A14 1.85929 0.00000 0.00000 0.00003 0.00003 1.85932 A15 2.07465 0.00001 0.00000 -0.00001 -0.00001 2.07464 A16 1.85415 0.00000 0.00000 0.00005 0.00005 1.85420 A17 1.86657 0.00000 0.00000 0.00002 0.00002 1.86659 A18 1.93697 0.00000 0.00000 -0.00004 -0.00004 1.93693 A19 2.10708 0.00000 0.00000 0.00017 0.00017 2.10725 A20 2.07150 0.00000 0.00000 -0.00001 -0.00001 2.07149 A21 1.97126 -0.00001 0.00000 -0.00009 -0.00009 1.97117 A22 1.92749 0.00000 0.00000 0.00006 0.00006 1.92755 A23 1.93918 0.00000 0.00000 -0.00001 -0.00001 1.93917 A24 1.95364 -0.00001 0.00000 -0.00009 -0.00009 1.95355 A25 1.89417 0.00000 0.00000 -0.00001 -0.00001 1.89417 A26 1.86845 0.00000 0.00000 -0.00007 -0.00007 1.86838 A27 1.87821 0.00000 0.00000 0.00012 0.00012 1.87833 A28 1.91472 0.00000 0.00000 0.00000 0.00000 1.91472 A29 1.94662 0.00000 0.00000 -0.00003 -0.00003 1.94659 A30 1.92594 0.00000 0.00000 0.00002 0.00002 1.92597 A31 1.86635 0.00000 0.00000 0.00001 0.00001 1.86636 A32 1.89452 0.00000 0.00000 0.00000 0.00000 1.89452 A33 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A34 1.94668 0.00001 0.00000 0.00001 0.00001 1.94669 A35 1.79038 0.00001 0.00000 0.00005 0.00005 1.79043 A36 1.89432 -0.00001 0.00000 -0.00002 -0.00002 1.89431 D1 0.92635 0.00000 0.00000 0.00002 0.00002 0.92637 D2 3.10881 0.00000 0.00000 -0.00002 -0.00002 3.10879 D3 -1.12942 0.00000 0.00000 -0.00004 -0.00004 -1.12946 D4 -1.16353 0.00000 0.00000 0.00001 0.00001 -1.16352 D5 1.01893 0.00000 0.00000 -0.00003 -0.00003 1.01890 D6 3.06388 0.00000 0.00000 -0.00005 -0.00005 3.06383 D7 3.03018 0.00000 0.00000 0.00002 0.00002 3.03020 D8 -1.07055 0.00000 0.00000 -0.00001 -0.00001 -1.07056 D9 0.97440 0.00000 0.00000 -0.00003 -0.00003 0.97437 D10 0.66817 0.00000 0.00000 0.00022 0.00022 0.66839 D11 -1.30587 0.00000 0.00000 0.00017 0.00017 -1.30570 D12 2.77534 0.00000 0.00000 0.00020 0.00020 2.77554 D13 -1.49748 0.00000 0.00000 0.00022 0.00022 -1.49727 D14 2.81166 0.00000 0.00000 0.00016 0.00016 2.81183 D15 0.60969 0.00000 0.00000 0.00020 0.00020 0.60988 D16 2.59481 0.00000 0.00000 0.00026 0.00026 2.59507 D17 0.62077 0.00000 0.00000 0.00021 0.00021 0.62098 D18 -1.58121 0.00000 0.00000 0.00025 0.00025 -1.58096 D19 -1.13193 0.00000 0.00000 -0.00002 -0.00002 -1.13195 D20 3.08672 0.00000 0.00000 -0.00001 -0.00001 3.08671 D21 0.95464 0.00000 0.00000 0.00000 0.00000 0.95463 D22 1.01608 0.00000 0.00000 -0.00002 -0.00002 1.01606 D23 -1.04846 0.00000 0.00000 -0.00001 -0.00001 -1.04847 D24 3.10264 0.00000 0.00000 -0.00001 -0.00001 3.10264 D25 -3.06505 0.00000 0.00000 -0.00003 -0.00003 -3.06508 D26 1.15360 0.00000 0.00000 -0.00002 -0.00002 1.15358 D27 -0.97849 0.00000 0.00000 -0.00001 -0.00001 -0.97850 D28 -3.13585 0.00000 0.00000 0.00015 0.00015 -3.13570 D29 1.12513 0.00000 0.00000 0.00012 0.00012 1.12524 D30 -1.08548 0.00001 0.00000 0.00017 0.00017 -1.08531 D31 -2.47988 0.00000 0.00000 0.00043 0.00043 -2.47945 D32 1.23110 0.00000 0.00000 0.00032 0.00032 1.23141 D33 -0.37626 0.00000 0.00000 0.00038 0.00038 -0.37588 D34 -2.94847 0.00000 0.00000 0.00027 0.00027 -2.94820 D35 1.63889 0.00000 0.00000 0.00043 0.00043 1.63932 D36 -0.93332 0.00000 0.00000 0.00032 0.00032 -0.93300 D37 2.89169 0.00000 0.00000 -0.00261 -0.00261 2.88909 D38 0.78880 0.00000 0.00000 -0.00263 -0.00263 0.78617 D39 -1.31151 -0.00001 0.00000 -0.00272 -0.00272 -1.31423 D40 -0.78924 0.00000 0.00000 -0.00248 -0.00248 -0.79172 D41 -2.89213 0.00000 0.00000 -0.00251 -0.00251 -2.89464 D42 1.29075 0.00000 0.00000 -0.00260 -0.00260 1.28815 D43 -0.43699 -0.00001 0.00000 -0.00088 -0.00088 -0.43788 D44 -3.05124 -0.00001 0.00000 -0.00106 -0.00106 -3.05230 D45 1.68129 0.00000 0.00000 0.00008 0.00008 1.68137 Item Value Threshold Converged? 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Job cpu time: 7 days 10 hours 9 minutes 32.8 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 17:53:40 2018.