Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9496762/Gau-74458.inp" -scrdir="/scratch/9496762/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 74474. 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 3-Apr-2018 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=25-mhhp-r060-avtz.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; ---- M060 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 2.1908 -1.01253 -1.78299 6 2.36163 -1.0314 -0.69924 1 2.01883 -2.00067 -0.32193 1 3.43897 -0.95976 -0.52323 6 1.64443 0.14019 -0.01048 6 0.13288 0.1747 -0.33935 1 0.02406 0.26684 -1.43048 1 -0.27444 1.09615 0.09 6 -0.69306 -1.02884 0.13594 1 -0.62279 -1.14302 1.22396 1 -0.30837 -1.95921 -0.3023 6 -2.16849 -0.95439 -0.24664 1 -2.32348 -0.76899 -1.31249 1 -2.70441 -1.85687 0.06264 6 1.90717 0.13237 1.49796 1 1.57327 -0.80224 1.95839 1 1.39023 0.96724 1.98087 1 2.97958 0.24174 1.68443 8 2.22426 1.38027 -0.46774 1 2.05566 1.47481 -1.41554 8 -2.84498 0.12371 0.47438 8 -2.94743 1.22861 -0.24921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0973 estimate D2E/DX2 ! ! R2 R(2,3) 1.0951 estimate D2E/DX2 ! ! R3 R(2,4) 1.094 estimate D2E/DX2 ! ! R4 R(2,5) 1.5367 estimate D2E/DX2 ! ! R5 R(5,6) 1.5473 estimate D2E/DX2 ! ! R6 R(5,15) 1.5312 estimate D2E/DX2 ! ! R7 R(5,19) 1.4433 estimate D2E/DX2 ! ! R8 R(6,7) 1.1004 estimate D2E/DX2 ! ! R9 R(6,8) 1.0951 estimate D2E/DX2 ! ! R10 R(6,9) 1.5351 estimate D2E/DX2 ! ! R11 R(9,10) 1.0963 estimate D2E/DX2 ! ! R12 R(9,11) 1.098 estimate D2E/DX2 ! ! R13 R(9,12) 1.526 estimate D2E/DX2 ! ! R14 R(12,13) 1.0929 estimate D2E/DX2 ! ! R15 R(12,14) 1.0942 estimate D2E/DX2 ! ! R16 R(12,21) 1.4628 estimate D2E/DX2 ! ! R17 R(15,16) 1.0941 estimate D2E/DX2 ! ! R18 R(15,17) 1.0943 estimate D2E/DX2 ! ! R19 R(15,18) 1.094 estimate D2E/DX2 ! ! R20 R(19,20) 0.9673 estimate D2E/DX2 ! ! R21 R(21,22) 1.3247 estimate D2E/DX2 ! ! A1 A(1,2,3) 107.8645 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1247 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.9105 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.1069 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.9792 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.7296 estimate D2E/DX2 ! ! A7 A(2,5,6) 112.1897 estimate D2E/DX2 ! ! A8 A(2,5,15) 110.9517 estimate D2E/DX2 ! ! A9 A(2,5,19) 109.0004 estimate D2E/DX2 ! ! A10 A(6,5,15) 112.1563 estimate D2E/DX2 ! ! A11 A(6,5,19) 107.8155 estimate D2E/DX2 ! ! A12 A(15,5,19) 104.3334 estimate D2E/DX2 ! ! A13 A(5,6,7) 108.0123 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.3838 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.2511 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.3507 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.6296 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.7657 estimate D2E/DX2 ! ! A19 A(6,9,10) 110.7602 estimate D2E/DX2 ! ! A20 A(6,9,11) 110.6237 estimate D2E/DX2 ! ! A21 A(6,9,12) 113.8483 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.5836 estimate D2E/DX2 ! ! A23 A(10,9,12) 108.4141 estimate D2E/DX2 ! ! A24 A(11,9,12) 106.2607 estimate D2E/DX2 ! ! A25 A(9,12,13) 112.9472 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.2489 estimate D2E/DX2 ! ! A27 A(9,12,21) 111.0697 estimate D2E/DX2 ! ! A28 A(13,12,14) 110.2501 estimate D2E/DX2 ! ! A29 A(13,12,21) 106.8634 estimate D2E/DX2 ! ! A30 A(14,12,21) 104.0073 estimate D2E/DX2 ! ! A31 A(5,15,16) 111.5051 estimate D2E/DX2 ! ! A32 A(5,15,17) 110.4749 estimate D2E/DX2 ! ! A33 A(5,15,18) 109.6099 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.7747 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.2312 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.1558 estimate D2E/DX2 ! ! A37 A(5,19,20) 108.928 estimate D2E/DX2 ! ! A38 A(12,21,22) 112.4108 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 54.9137 estimate D2E/DX2 ! ! D2 D(1,2,5,15) -178.765 estimate D2E/DX2 ! ! D3 D(1,2,5,19) -64.4212 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -65.6396 estimate D2E/DX2 ! ! D5 D(3,2,5,15) 60.6818 estimate D2E/DX2 ! ! D6 D(3,2,5,19) 175.0255 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 174.3077 estimate D2E/DX2 ! ! D8 D(4,2,5,15) -59.371 estimate D2E/DX2 ! ! D9 D(4,2,5,19) 54.9728 estimate D2E/DX2 ! ! D10 D(2,5,6,7) -59.1739 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -173.5037 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 63.1631 estimate D2E/DX2 ! ! D13 D(15,5,6,7) 175.1599 estimate D2E/DX2 ! ! D14 D(15,5,6,8) 60.83 estimate D2E/DX2 ! ! D15 D(15,5,6,9) -62.5031 estimate D2E/DX2 ! ! D16 D(19,5,6,7) 60.8529 estimate D2E/DX2 ! ! D17 D(19,5,6,8) -53.4769 estimate D2E/DX2 ! ! D18 D(19,5,6,9) -176.8101 estimate D2E/DX2 ! ! D19 D(2,5,15,16) -58.7063 estimate D2E/DX2 ! ! D20 D(2,5,15,17) -179.7958 estimate D2E/DX2 ! ! D21 D(2,5,15,18) 61.1181 estimate D2E/DX2 ! ! D22 D(6,5,15,16) 67.6336 estimate D2E/DX2 ! ! D23 D(6,5,15,17) -53.4559 estimate D2E/DX2 ! ! D24 D(6,5,15,18) -172.542 estimate D2E/DX2 ! ! D25 D(19,5,15,16) -175.9426 estimate D2E/DX2 ! ! D26 D(19,5,15,17) 62.9678 estimate D2E/DX2 ! ! D27 D(19,5,15,18) -56.1183 estimate D2E/DX2 ! ! D28 D(2,5,19,20) 64.2242 estimate D2E/DX2 ! ! D29 D(6,5,19,20) -57.7957 estimate D2E/DX2 ! ! D30 D(15,5,19,20) -177.2001 estimate D2E/DX2 ! ! D31 D(5,6,9,10) 58.9401 estimate D2E/DX2 ! ! D32 D(5,6,9,11) -59.016 estimate D2E/DX2 ! ! D33 D(5,6,9,12) -178.5854 estimate D2E/DX2 ! ! D34 D(7,6,9,10) -179.0478 estimate D2E/DX2 ! ! D35 D(7,6,9,11) 62.9961 estimate D2E/DX2 ! ! D36 D(7,6,9,12) -56.5733 estimate D2E/DX2 ! ! D37 D(8,6,9,10) -63.1466 estimate D2E/DX2 ! ! D38 D(8,6,9,11) 178.8972 estimate D2E/DX2 ! ! D39 D(8,6,9,12) 59.3278 estimate D2E/DX2 ! ! D40 D(6,9,12,13) 52.1936 estimate D2E/DX2 ! ! D41 D(6,9,12,14) 176.7988 estimate D2E/DX2 ! ! D42 D(6,9,12,21) -67.853 estimate D2E/DX2 ! ! D43 D(10,9,12,13) 175.9481 estimate D2E/DX2 ! ! D44 D(10,9,12,14) -59.4467 estimate D2E/DX2 ! ! D45 D(10,9,12,21) 55.9015 estimate D2E/DX2 ! ! D46 D(11,9,12,13) -69.8182 estimate D2E/DX2 ! ! D47 D(11,9,12,14) 54.787 estimate D2E/DX2 ! ! D48 D(11,9,12,21) 170.1352 estimate D2E/DX2 ! ! D49 D(9,12,21,22) 97.6838 estimate D2E/DX2 ! ! D50 D(13,12,21,22) -25.9148 estimate D2E/DX2 ! ! D51 D(14,12,21,22) -142.5542 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.190803 -1.012528 -1.782991 2 6 0 2.361629 -1.031401 -0.699235 3 1 0 2.018830 -2.000667 -0.321928 4 1 0 3.438967 -0.959757 -0.523231 5 6 0 1.644433 0.140187 -0.010478 6 6 0 0.132876 0.174698 -0.339353 7 1 0 0.024064 0.266839 -1.430483 8 1 0 -0.274435 1.096153 0.089997 9 6 0 -0.693062 -1.028839 0.135940 10 1 0 -0.622785 -1.143022 1.223962 11 1 0 -0.308372 -1.959205 -0.302304 12 6 0 -2.168494 -0.954389 -0.246644 13 1 0 -2.323480 -0.768985 -1.312488 14 1 0 -2.704408 -1.856873 0.062643 15 6 0 1.907172 0.132371 1.497964 16 1 0 1.573267 -0.802239 1.958392 17 1 0 1.390229 0.967235 1.980871 18 1 0 2.979577 0.241740 1.684426 19 8 0 2.224255 1.380270 -0.467735 20 1 0 2.055662 1.474807 -1.415539 21 8 0 -2.844980 0.123714 0.474378 22 8 0 -2.947431 1.228608 -0.249205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097299 0.000000 3 H 1.772202 1.095148 0.000000 4 H 1.774174 1.093969 1.772232 0.000000 5 C 2.183821 1.536677 2.195548 2.166367 0.000000 6 C 2.780047 2.559596 2.879121 3.500148 1.547306 7 H 2.540827 2.772068 3.217075 3.740215 2.158252 8 H 3.745934 3.478248 3.875441 4.288609 2.146164 9 C 3.463992 3.166806 2.916925 4.184847 2.617622 10 H 4.120082 3.552165 3.178594 4.425392 2.882836 11 H 3.055243 2.854344 2.327654 3.884618 2.882023 12 C 4.622468 4.553327 4.316717 5.614281 3.973951 13 H 4.545265 4.732355 4.621029 5.819374 4.273893 14 H 5.299281 5.189084 4.741049 6.236114 4.786023 15 C 3.486532 2.527564 2.806123 2.761226 1.531173 16 H 3.797831 2.781548 2.614310 3.108714 2.183960 17 H 4.327475 3.481542 3.808735 3.765787 2.171198 18 H 3.770721 2.772109 3.158620 2.555070 2.160005 19 O 2.730659 2.426648 3.390309 2.637107 1.443289 20 H 2.517959 2.624459 3.643660 2.938852 1.981039 21 O 5.634347 5.460809 5.366912 6.454233 4.515549 22 O 5.811767 5.787598 5.924294 6.756487 4.725131 6 7 8 9 10 6 C 0.000000 7 H 1.100407 0.000000 8 H 1.095136 1.757476 0.000000 9 C 1.535115 2.155628 2.166322 0.000000 10 H 2.179762 3.074443 2.533995 1.096252 0.000000 11 H 2.179361 2.517652 3.080627 1.098010 1.759119 12 C 2.565100 2.774920 2.811674 1.526045 2.141841 13 H 2.805568 2.568622 3.105526 2.196299 3.076661 14 H 3.512700 3.766183 3.824380 2.176356 2.488252 15 C 2.554536 3.484247 2.769595 3.156697 2.846469 16 H 2.882493 3.876523 3.241727 2.917006 2.340548 17 H 2.755447 3.740895 2.522525 3.424644 3.013025 18 H 3.493406 4.293989 3.723012 4.183355 3.886722 19 O 2.417385 2.647159 2.575896 3.831314 4.163469 20 H 2.558430 2.363641 2.799887 4.028748 4.581929 21 O 3.087456 3.446795 2.775083 2.464482 2.665454 22 O 3.256861 3.339191 2.697686 3.213500 3.633019 11 12 13 14 15 11 H 0.000000 12 C 2.114901 0.000000 13 H 2.549070 1.092895 0.000000 14 H 2.425829 1.094230 1.794322 0.000000 15 C 3.538967 4.564620 5.158440 5.223400 0.000000 16 H 3.160677 4.345815 5.087671 4.796313 1.094067 17 H 4.081934 4.617247 5.258546 5.331157 1.094270 18 H 4.427399 5.626934 6.174583 6.272324 1.093975 19 O 4.194480 4.979534 5.100470 5.920483 2.349844 20 H 4.315135 5.011068 4.921596 5.995280 3.211337 21 O 3.372857 1.462810 2.064404 2.027809 4.861147 22 O 4.138793 2.317806 2.347395 3.110708 5.274609 16 17 18 19 20 16 H 0.000000 17 H 1.779058 0.000000 18 H 1.772754 1.772075 0.000000 19 O 3.327645 2.619517 2.549227 0.000000 20 H 4.098909 3.498004 3.461771 0.967312 0.000000 21 O 4.751904 4.573625 5.950093 5.306944 5.423424 22 O 5.425360 4.884347 6.312073 5.178522 5.143140 21 22 21 O 0.000000 22 O 1.324711 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 -2.190803 1.012528 -1.782991 2 6 0 -2.361629 1.031401 -0.699235 3 1 0 -2.018830 2.000667 -0.321928 4 1 0 -3.438967 0.959757 -0.523231 5 6 0 -1.644433 -0.140187 -0.010478 6 6 0 -0.132876 -0.174698 -0.339353 7 1 0 -0.024064 -0.266839 -1.430483 8 1 0 0.274435 -1.096153 0.089997 9 6 0 0.693062 1.028839 0.135940 10 1 0 0.622785 1.143022 1.223962 11 1 0 0.308372 1.959205 -0.302304 12 6 0 2.168494 0.954389 -0.246644 13 1 0 2.323480 0.768985 -1.312488 14 1 0 2.704408 1.856873 0.062643 15 6 0 -1.907172 -0.132371 1.497964 16 1 0 -1.573267 0.802239 1.958392 17 1 0 -1.390229 -0.967235 1.980871 18 1 0 -2.979577 -0.241740 1.684426 19 8 0 -2.224255 -1.380270 -0.467735 20 1 0 -2.055662 -1.474807 -1.415539 21 8 0 2.844980 -0.123714 0.474378 22 8 0 2.947431 -1.228608 -0.249205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8548101 0.7553271 0.7054262 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 483.9745927855 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 = 483.9597910935 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.74D-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) = -462.043059399 A.U. after 19 cycles NFock= 19 Conv=0.40D-08 -V/T= 2.0066 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -19.37414 -19.32572 -19.25143 -10.35930 -10.35406 Alpha occ. eigenvalues -- -10.30880 -10.29298 -10.28253 -10.27649 -1.29300 Alpha occ. eigenvalues -- -1.12298 -0.99021 -0.91151 -0.86168 -0.79501 Alpha occ. eigenvalues -- -0.78601 -0.71817 -0.66263 -0.61934 -0.61186 Alpha occ. eigenvalues -- -0.58520 -0.57713 -0.55678 -0.53869 -0.52868 Alpha occ. eigenvalues -- -0.50140 -0.48579 -0.47811 -0.47303 -0.46117 Alpha occ. eigenvalues -- -0.44533 -0.43338 -0.43076 -0.40517 -0.37256 Alpha occ. eigenvalues -- -0.37219 -0.35697 Alpha virt. eigenvalues -- 0.02463 0.03328 0.03541 0.04264 0.05129 Alpha virt. eigenvalues -- 0.05230 0.05814 0.05919 0.06419 0.07606 Alpha virt. eigenvalues -- 0.07821 0.08404 0.08732 0.10062 0.10572 Alpha virt. eigenvalues -- 0.10772 0.11305 0.11784 0.11912 0.12452 Alpha virt. eigenvalues -- 0.12890 0.13226 0.13546 0.13796 0.14297 Alpha virt. eigenvalues -- 0.14466 0.14971 0.15359 0.15522 0.16157 Alpha virt. eigenvalues -- 0.16981 0.17473 0.17800 0.18571 0.18971 Alpha virt. eigenvalues -- 0.19108 0.19580 0.20629 0.20798 0.21004 Alpha virt. eigenvalues -- 0.21546 0.22418 0.22860 0.23908 0.24062 Alpha virt. eigenvalues -- 0.24146 0.25233 0.25285 0.25868 0.26412 Alpha virt. eigenvalues -- 0.26583 0.26998 0.27400 0.28010 0.28603 Alpha virt. eigenvalues -- 0.28901 0.29281 0.30197 0.30305 0.30683 Alpha virt. eigenvalues -- 0.31031 0.31360 0.32223 0.32443 0.32949 Alpha virt. eigenvalues -- 0.33215 0.33919 0.34374 0.34821 0.35147 Alpha virt. eigenvalues -- 0.35269 0.36367 0.36776 0.37114 0.37348 Alpha virt. eigenvalues -- 0.37739 0.38012 0.38446 0.38689 0.39796 Alpha virt. eigenvalues -- 0.39973 0.40362 0.40560 0.41403 0.41547 Alpha virt. eigenvalues -- 0.42236 0.42656 0.42810 0.43510 0.44006 Alpha virt. eigenvalues -- 0.44241 0.44883 0.45256 0.45777 0.46468 Alpha virt. eigenvalues -- 0.46939 0.47124 0.47863 0.48153 0.48774 Alpha virt. eigenvalues -- 0.48997 0.49661 0.50084 0.50753 0.51238 Alpha virt. eigenvalues -- 0.51673 0.52098 0.52846 0.52925 0.53283 Alpha virt. eigenvalues -- 0.54235 0.54432 0.54948 0.55613 0.55958 Alpha virt. eigenvalues -- 0.56572 0.57042 0.57785 0.58370 0.58481 Alpha virt. eigenvalues -- 0.58944 0.59672 0.60175 0.60705 0.61234 Alpha virt. eigenvalues -- 0.61949 0.62256 0.62629 0.63124 0.64188 Alpha virt. eigenvalues -- 0.65030 0.65733 0.66768 0.67222 0.67988 Alpha virt. eigenvalues -- 0.68394 0.69376 0.70043 0.70607 0.71289 Alpha virt. eigenvalues -- 0.71872 0.72478 0.73156 0.73626 0.74157 Alpha virt. eigenvalues -- 0.74747 0.75786 0.76291 0.77917 0.78009 Alpha virt. eigenvalues -- 0.78815 0.79192 0.79977 0.80257 0.80686 Alpha virt. eigenvalues -- 0.81586 0.82166 0.82953 0.83705 0.83948 Alpha virt. eigenvalues -- 0.84072 0.84598 0.84995 0.85489 0.86135 Alpha virt. eigenvalues -- 0.86620 0.87533 0.88026 0.88342 0.89596 Alpha virt. eigenvalues -- 0.90241 0.90365 0.91006 0.91422 0.91929 Alpha virt. eigenvalues -- 0.92778 0.93129 0.93563 0.94106 0.94668 Alpha virt. eigenvalues -- 0.95021 0.95732 0.95935 0.96684 0.97059 Alpha virt. eigenvalues -- 0.98304 0.98906 0.99321 0.99596 0.99844 Alpha virt. eigenvalues -- 1.00541 1.02366 1.02848 1.03339 1.03790 Alpha virt. eigenvalues -- 1.04482 1.04892 1.05233 1.06076 1.06919 Alpha virt. eigenvalues -- 1.07358 1.07903 1.08632 1.09459 1.09773 Alpha virt. eigenvalues -- 1.10006 1.10769 1.11105 1.12113 1.12493 Alpha virt. eigenvalues -- 1.13608 1.14422 1.15025 1.16085 1.16622 Alpha virt. eigenvalues -- 1.17504 1.17668 1.18064 1.18913 1.19657 Alpha virt. eigenvalues -- 1.19719 1.20628 1.21262 1.22412 1.22746 Alpha virt. eigenvalues -- 1.23546 1.24364 1.25027 1.25384 1.26437 Alpha virt. eigenvalues -- 1.27583 1.27784 1.28715 1.29595 1.29757 Alpha virt. eigenvalues -- 1.31022 1.31854 1.33063 1.33383 1.34374 Alpha virt. eigenvalues -- 1.35012 1.36390 1.36698 1.37726 1.38006 Alpha virt. eigenvalues -- 1.39027 1.39917 1.40219 1.40956 1.41655 Alpha virt. eigenvalues -- 1.42295 1.42930 1.44197 1.44470 1.44722 Alpha virt. eigenvalues -- 1.45571 1.46475 1.46889 1.47621 1.48829 Alpha virt. eigenvalues -- 1.49609 1.50439 1.51119 1.51316 1.51760 Alpha virt. eigenvalues -- 1.53112 1.53541 1.54041 1.55296 1.56755 Alpha virt. eigenvalues -- 1.56889 1.57711 1.58233 1.58690 1.59596 Alpha virt. eigenvalues -- 1.60198 1.61185 1.61539 1.61660 1.62604 Alpha virt. eigenvalues -- 1.63188 1.63462 1.63681 1.64959 1.65895 Alpha virt. eigenvalues -- 1.66620 1.67041 1.67741 1.68024 1.68423 Alpha virt. eigenvalues -- 1.69808 1.69858 1.70844 1.71684 1.71896 Alpha virt. eigenvalues -- 1.73084 1.73790 1.74242 1.75306 1.75592 Alpha virt. eigenvalues -- 1.76154 1.77170 1.79196 1.79310 1.79973 Alpha virt. eigenvalues -- 1.80573 1.81238 1.82073 1.83496 1.84106 Alpha virt. eigenvalues -- 1.85084 1.85599 1.86437 1.86882 1.87452 Alpha virt. eigenvalues -- 1.87971 1.89317 1.90828 1.91436 1.92256 Alpha virt. eigenvalues -- 1.92646 1.93164 1.94208 1.94908 1.96752 Alpha virt. eigenvalues -- 1.97348 1.98759 1.99401 2.00272 2.01380 Alpha virt. eigenvalues -- 2.01536 2.02771 2.03500 2.03869 2.04926 Alpha virt. eigenvalues -- 2.06348 2.06704 2.07498 2.08768 2.09503 Alpha virt. eigenvalues -- 2.10098 2.11254 2.11866 2.13067 2.14197 Alpha virt. eigenvalues -- 2.15451 2.16240 2.16353 2.17662 2.17961 Alpha virt. eigenvalues -- 2.19393 2.19860 2.21229 2.21649 2.22306 Alpha virt. eigenvalues -- 2.23041 2.23228 2.25328 2.25626 2.27231 Alpha virt. eigenvalues -- 2.28676 2.30164 2.30734 2.32605 2.33872 Alpha virt. eigenvalues -- 2.35225 2.36381 2.37644 2.37937 2.39788 Alpha virt. eigenvalues -- 2.41433 2.42260 2.42608 2.43755 2.45063 Alpha virt. eigenvalues -- 2.45671 2.47203 2.47718 2.48290 2.49820 Alpha virt. eigenvalues -- 2.52794 2.53856 2.54298 2.57814 2.59618 Alpha virt. eigenvalues -- 2.60864 2.62920 2.63266 2.65479 2.69133 Alpha virt. eigenvalues -- 2.71017 2.71493 2.74270 2.75773 2.76359 Alpha virt. eigenvalues -- 2.79467 2.80059 2.81037 2.84733 2.85813 Alpha virt. eigenvalues -- 2.87621 2.91156 2.94259 2.95242 2.96619 Alpha virt. eigenvalues -- 2.97162 2.98791 3.01006 3.02878 3.04026 Alpha virt. eigenvalues -- 3.07065 3.09987 3.10868 3.16326 3.18414 Alpha virt. eigenvalues -- 3.22023 3.23292 3.26590 3.27579 3.28396 Alpha virt. eigenvalues -- 3.29942 3.30981 3.31118 3.33221 3.35254 Alpha virt. eigenvalues -- 3.35996 3.37207 3.38675 3.40679 3.41554 Alpha virt. eigenvalues -- 3.42283 3.43776 3.46094 3.46510 3.48723 Alpha virt. eigenvalues -- 3.49963 3.50212 3.50797 3.51751 3.52271 Alpha virt. eigenvalues -- 3.54135 3.54484 3.55676 3.56798 3.58564 Alpha virt. eigenvalues -- 3.59259 3.60158 3.61293 3.62340 3.63413 Alpha virt. eigenvalues -- 3.64622 3.66489 3.66627 3.67622 3.69077 Alpha virt. eigenvalues -- 3.69528 3.70749 3.70981 3.72211 3.74605 Alpha virt. eigenvalues -- 3.75219 3.75894 3.76423 3.78095 3.78359 Alpha virt. eigenvalues -- 3.79792 3.80426 3.81731 3.82701 3.83488 Alpha virt. eigenvalues -- 3.85309 3.85916 3.88012 3.88439 3.89178 Alpha virt. eigenvalues -- 3.90481 3.90951 3.91222 3.93761 3.95613 Alpha virt. eigenvalues -- 3.96258 3.97696 3.98001 3.98606 4.00637 Alpha virt. eigenvalues -- 4.01692 4.02568 4.04023 4.05889 4.06549 Alpha virt. eigenvalues -- 4.07563 4.08282 4.10376 4.11926 4.12716 Alpha virt. eigenvalues -- 4.12986 4.13917 4.14483 4.16349 4.19338 Alpha virt. eigenvalues -- 4.20374 4.21238 4.22075 4.23623 4.24071 Alpha virt. eigenvalues -- 4.25654 4.26209 4.27023 4.28971 4.31324 Alpha virt. eigenvalues -- 4.32667 4.33762 4.36886 4.38092 4.39659 Alpha virt. eigenvalues -- 4.40150 4.42161 4.42369 4.44506 4.45572 Alpha virt. eigenvalues -- 4.46420 4.48676 4.48971 4.49382 4.51563 Alpha virt. eigenvalues -- 4.53931 4.54756 4.55994 4.57583 4.58340 Alpha virt. eigenvalues -- 4.58930 4.60703 4.62350 4.63358 4.64147 Alpha virt. eigenvalues -- 4.65584 4.66759 4.67460 4.67905 4.70146 Alpha virt. eigenvalues -- 4.72137 4.73288 4.74681 4.75550 4.78286 Alpha virt. eigenvalues -- 4.80530 4.81513 4.83783 4.84902 4.86611 Alpha virt. eigenvalues -- 4.87631 4.89604 4.90048 4.90671 4.93804 Alpha virt. eigenvalues -- 4.94923 4.96597 4.97723 4.99124 5.02131 Alpha virt. eigenvalues -- 5.03008 5.05043 5.06831 5.07490 5.09111 Alpha virt. eigenvalues -- 5.09652 5.10947 5.12629 5.13187 5.15028 Alpha virt. eigenvalues -- 5.15983 5.17128 5.19242 5.19737 5.20906 Alpha virt. eigenvalues -- 5.23789 5.25087 5.25676 5.27908 5.30087 Alpha virt. eigenvalues -- 5.30999 5.32828 5.33929 5.34421 5.34848 Alpha virt. eigenvalues -- 5.35617 5.37542 5.39166 5.40518 5.42263 Alpha virt. eigenvalues -- 5.44297 5.45738 5.47615 5.49542 5.51123 Alpha virt. eigenvalues -- 5.53000 5.56360 5.58086 5.59941 5.60628 Alpha virt. eigenvalues -- 5.63243 5.64468 5.69711 5.71789 5.77612 Alpha virt. eigenvalues -- 5.79764 5.82630 5.85286 5.87066 5.87685 Alpha virt. eigenvalues -- 5.89654 5.90215 5.91888 5.93122 5.95279 Alpha virt. eigenvalues -- 5.96559 5.98707 6.02943 6.05187 6.09647 Alpha virt. eigenvalues -- 6.10115 6.13891 6.17337 6.19364 6.23009 Alpha virt. eigenvalues -- 6.26223 6.30674 6.36886 6.42515 6.46823 Alpha virt. eigenvalues -- 6.50799 6.53695 6.56716 6.58720 6.59524 Alpha virt. eigenvalues -- 6.61986 6.64684 6.65519 6.67648 6.68077 Alpha virt. eigenvalues -- 6.68495 6.71471 6.77335 6.78620 6.79339 Alpha virt. eigenvalues -- 6.80459 6.86928 6.91008 6.96082 7.03909 Alpha virt. eigenvalues -- 7.04485 7.08880 7.11753 7.15749 7.16183 Alpha virt. eigenvalues -- 7.19372 7.24387 7.30408 7.34703 7.44056 Alpha virt. eigenvalues -- 7.53470 7.63518 7.76275 7.81813 7.94279 Alpha virt. eigenvalues -- 8.21383 8.29941 13.15190 14.52001 16.35451 Alpha virt. eigenvalues -- 17.14518 17.30542 17.51046 17.88403 18.18940 Alpha virt. eigenvalues -- 19.36019 Beta occ. eigenvalues -- -19.36535 -19.30868 -19.25142 -10.35959 -10.35403 Beta occ. eigenvalues -- -10.30852 -10.29298 -10.28253 -10.27649 -1.26441 Beta occ. eigenvalues -- -1.12296 -0.96094 -0.90666 -0.85558 -0.79498 Beta occ. eigenvalues -- -0.78030 -0.71379 -0.66234 -0.60249 -0.60215 Beta occ. eigenvalues -- -0.58079 -0.55493 -0.54497 -0.53664 -0.51800 Beta occ. eigenvalues -- -0.49589 -0.47765 -0.47257 -0.46096 -0.44911 Beta occ. eigenvalues -- -0.44332 -0.43225 -0.43018 -0.40332 -0.36169 Beta occ. eigenvalues -- -0.35242 Beta virt. eigenvalues -- -0.03518 0.02510 0.03337 0.03574 0.04272 Beta virt. eigenvalues -- 0.05167 0.05241 0.05822 0.05941 0.06447 Beta virt. eigenvalues -- 0.07632 0.07840 0.08467 0.08752 0.10072 Beta virt. eigenvalues -- 0.10589 0.10802 0.11392 0.11830 0.11950 Beta virt. eigenvalues -- 0.12461 0.12903 0.13404 0.13577 0.13996 Beta virt. eigenvalues -- 0.14311 0.14550 0.15066 0.15472 0.15593 Beta virt. eigenvalues -- 0.16212 0.17011 0.17478 0.17887 0.18590 Beta virt. eigenvalues -- 0.19068 0.19185 0.19626 0.20762 0.20800 Beta virt. eigenvalues -- 0.21278 0.21570 0.22828 0.23057 0.23925 Beta virt. eigenvalues -- 0.24127 0.24193 0.25252 0.25447 0.25898 Beta virt. eigenvalues -- 0.26515 0.26716 0.27121 0.27430 0.28132 Beta virt. eigenvalues -- 0.28639 0.28998 0.29321 0.30288 0.30411 Beta virt. eigenvalues -- 0.30719 0.31112 0.31432 0.32239 0.32454 Beta virt. eigenvalues -- 0.32988 0.33232 0.34004 0.34405 0.34831 Beta virt. eigenvalues -- 0.35218 0.35295 0.36387 0.36838 0.37147 Beta virt. eigenvalues -- 0.37376 0.37760 0.38026 0.38487 0.38783 Beta virt. eigenvalues -- 0.39803 0.39985 0.40383 0.40600 0.41453 Beta virt. eigenvalues -- 0.41555 0.42270 0.42666 0.42835 0.43517 Beta virt. eigenvalues -- 0.44044 0.44269 0.44893 0.45312 0.45792 Beta virt. eigenvalues -- 0.46498 0.46980 0.47179 0.47912 0.48182 Beta virt. eigenvalues -- 0.48807 0.49009 0.49690 0.50096 0.50756 Beta virt. eigenvalues -- 0.51263 0.51692 0.52148 0.52857 0.52947 Beta virt. eigenvalues -- 0.53283 0.54251 0.54463 0.54997 0.55700 Beta virt. eigenvalues -- 0.55987 0.56624 0.57131 0.57818 0.58422 Beta virt. eigenvalues -- 0.58481 0.59027 0.59689 0.60294 0.60755 Beta virt. eigenvalues -- 0.61247 0.61964 0.62275 0.62695 0.63214 Beta virt. eigenvalues -- 0.64215 0.65107 0.65761 0.66809 0.67254 Beta virt. eigenvalues -- 0.68035 0.68475 0.69422 0.70068 0.70654 Beta virt. eigenvalues -- 0.71337 0.71896 0.72483 0.73185 0.73662 Beta virt. eigenvalues -- 0.74208 0.74782 0.75811 0.76470 0.77930 Beta virt. eigenvalues -- 0.78173 0.78885 0.79252 0.80030 0.80331 Beta virt. eigenvalues -- 0.80759 0.81656 0.82249 0.83043 0.83778 Beta virt. eigenvalues -- 0.83995 0.84252 0.84625 0.85098 0.85531 Beta virt. eigenvalues -- 0.86237 0.86812 0.87565 0.88143 0.88401 Beta virt. eigenvalues -- 0.89647 0.90365 0.90450 0.91056 0.91545 Beta virt. eigenvalues -- 0.91961 0.92824 0.93247 0.93643 0.94126 Beta virt. eigenvalues -- 0.94822 0.95180 0.95777 0.96021 0.96771 Beta virt. eigenvalues -- 0.97177 0.98387 0.98972 0.99431 0.99653 Beta virt. eigenvalues -- 0.99885 1.00568 1.02381 1.02928 1.03423 Beta virt. eigenvalues -- 1.03835 1.04527 1.05036 1.05293 1.06261 Beta virt. eigenvalues -- 1.06947 1.07507 1.08024 1.08663 1.09500 Beta virt. eigenvalues -- 1.09816 1.10061 1.10922 1.11234 1.12132 Beta virt. eigenvalues -- 1.12618 1.13682 1.14452 1.15073 1.16098 Beta virt. eigenvalues -- 1.16682 1.17546 1.17770 1.18105 1.18953 Beta virt. eigenvalues -- 1.19731 1.19772 1.20768 1.21374 1.22435 Beta virt. eigenvalues -- 1.22872 1.23592 1.24395 1.25052 1.25467 Beta virt. eigenvalues -- 1.26464 1.27594 1.27913 1.28775 1.29644 Beta virt. eigenvalues -- 1.29787 1.31036 1.31866 1.33186 1.33446 Beta virt. eigenvalues -- 1.34398 1.35039 1.36438 1.36823 1.37779 Beta virt. eigenvalues -- 1.38049 1.39141 1.39937 1.40272 1.40981 Beta virt. eigenvalues -- 1.41724 1.42365 1.43001 1.44250 1.44515 Beta virt. eigenvalues -- 1.44790 1.45602 1.46554 1.46929 1.47671 Beta virt. eigenvalues -- 1.48856 1.49641 1.50547 1.51157 1.51364 Beta virt. eigenvalues -- 1.51840 1.53144 1.53622 1.54206 1.55388 Beta virt. eigenvalues -- 1.56806 1.56935 1.57779 1.58292 1.58736 Beta virt. eigenvalues -- 1.59649 1.60274 1.61305 1.61576 1.61774 Beta virt. eigenvalues -- 1.62619 1.63240 1.63556 1.63776 1.65035 Beta virt. eigenvalues -- 1.65938 1.66666 1.67081 1.67781 1.68083 Beta virt. eigenvalues -- 1.68527 1.69887 1.69924 1.70899 1.71719 Beta virt. eigenvalues -- 1.71923 1.73168 1.73873 1.74294 1.75346 Beta virt. eigenvalues -- 1.75672 1.76193 1.77287 1.79254 1.79383 Beta virt. eigenvalues -- 1.80011 1.80588 1.81313 1.82096 1.83514 Beta virt. eigenvalues -- 1.84137 1.85118 1.85718 1.86506 1.86924 Beta virt. eigenvalues -- 1.87563 1.88061 1.89399 1.90901 1.91573 Beta virt. eigenvalues -- 1.92318 1.92758 1.93231 1.94294 1.94964 Beta virt. eigenvalues -- 1.96924 1.97483 1.98859 1.99558 2.00431 Beta virt. eigenvalues -- 2.01568 2.02024 2.02836 2.03701 2.03975 Beta virt. eigenvalues -- 2.05026 2.06484 2.06844 2.07819 2.08966 Beta virt. eigenvalues -- 2.09969 2.10299 2.11500 2.12255 2.13475 Beta virt. eigenvalues -- 2.14438 2.15732 2.16436 2.17154 2.17893 Beta virt. eigenvalues -- 2.18164 2.19757 2.20083 2.21370 2.22055 Beta virt. eigenvalues -- 2.22500 2.23327 2.23827 2.25702 2.25747 Beta virt. eigenvalues -- 2.27348 2.28945 2.30397 2.31287 2.32850 Beta virt. eigenvalues -- 2.34030 2.35553 2.36710 2.38005 2.38228 Beta virt. eigenvalues -- 2.39898 2.41819 2.42493 2.42787 2.44218 Beta virt. eigenvalues -- 2.45544 2.45863 2.47350 2.47819 2.48513 Beta virt. eigenvalues -- 2.50252 2.53047 2.54211 2.54473 2.58009 Beta virt. eigenvalues -- 2.59859 2.60969 2.63163 2.63460 2.65626 Beta virt. eigenvalues -- 2.69219 2.71317 2.71682 2.74608 2.76141 Beta virt. eigenvalues -- 2.76738 2.79739 2.80221 2.81400 2.84965 Beta virt. eigenvalues -- 2.85862 2.87822 2.91335 2.94481 2.95512 Beta virt. eigenvalues -- 2.96705 2.97731 2.98993 3.01429 3.03090 Beta virt. eigenvalues -- 3.04110 3.07125 3.10098 3.11057 3.16510 Beta virt. eigenvalues -- 3.18588 3.22479 3.23580 3.26887 3.27875 Beta virt. eigenvalues -- 3.28988 3.30390 3.31083 3.31674 3.33415 Beta virt. eigenvalues -- 3.35463 3.36106 3.37276 3.38765 3.40714 Beta virt. eigenvalues -- 3.41621 3.42391 3.43848 3.46131 3.46571 Beta virt. eigenvalues -- 3.48759 3.49984 3.50234 3.50865 3.51779 Beta virt. eigenvalues -- 3.52305 3.54166 3.54592 3.55719 3.56809 Beta virt. eigenvalues -- 3.58591 3.59278 3.60210 3.61338 3.62408 Beta virt. eigenvalues -- 3.63431 3.64721 3.66543 3.66655 3.67650 Beta virt. eigenvalues -- 3.69109 3.69563 3.70763 3.71015 3.72265 Beta virt. eigenvalues -- 3.74624 3.75253 3.75909 3.76460 3.78125 Beta virt. eigenvalues -- 3.78415 3.79861 3.80504 3.81763 3.82745 Beta virt. eigenvalues -- 3.83543 3.85369 3.85975 3.88054 3.88484 Beta virt. eigenvalues -- 3.89247 3.90525 3.90987 3.91256 3.93822 Beta virt. eigenvalues -- 3.95637 3.96441 3.97732 3.98064 3.98666 Beta virt. eigenvalues -- 4.00853 4.01742 4.02640 4.04127 4.05908 Beta virt. eigenvalues -- 4.06623 4.07622 4.08317 4.10506 4.11987 Beta virt. eigenvalues -- 4.12862 4.13181 4.13952 4.14659 4.16430 Beta virt. eigenvalues -- 4.19474 4.20414 4.21375 4.22284 4.23758 Beta virt. eigenvalues -- 4.24238 4.25748 4.26253 4.27090 4.29126 Beta virt. eigenvalues -- 4.31456 4.32979 4.34053 4.37444 4.38173 Beta virt. eigenvalues -- 4.40222 4.40593 4.42246 4.43325 4.44909 Beta virt. eigenvalues -- 4.45862 4.47065 4.48935 4.49103 4.49454 Beta virt. eigenvalues -- 4.51666 4.53987 4.54863 4.56664 4.57740 Beta virt. eigenvalues -- 4.58457 4.58987 4.60837 4.62371 4.63638 Beta virt. eigenvalues -- 4.64724 4.65766 4.66856 4.67663 4.67972 Beta virt. eigenvalues -- 4.70283 4.72147 4.73550 4.74760 4.75748 Beta virt. eigenvalues -- 4.78342 4.80737 4.81794 4.84015 4.84990 Beta virt. eigenvalues -- 4.86660 4.87667 4.89726 4.90120 4.90724 Beta virt. eigenvalues -- 4.93891 4.94998 4.96687 4.97773 4.99153 Beta virt. eigenvalues -- 5.02174 5.03070 5.05178 5.06925 5.07605 Beta virt. eigenvalues -- 5.09265 5.09679 5.10980 5.12696 5.13259 Beta virt. eigenvalues -- 5.15058 5.16095 5.17153 5.19260 5.19796 Beta virt. eigenvalues -- 5.20969 5.23926 5.25134 5.25725 5.27946 Beta virt. eigenvalues -- 5.30129 5.31018 5.32859 5.33991 5.34456 Beta virt. eigenvalues -- 5.34865 5.35642 5.37575 5.39230 5.40547 Beta virt. eigenvalues -- 5.42278 5.44314 5.45768 5.47684 5.49580 Beta virt. eigenvalues -- 5.51152 5.53076 5.56474 5.58161 5.59965 Beta virt. eigenvalues -- 5.60712 5.63460 5.64742 5.69969 5.71883 Beta virt. eigenvalues -- 5.77872 5.79803 5.82712 5.85533 5.87409 Beta virt. eigenvalues -- 5.87941 5.89922 5.90878 5.92010 5.94410 Beta virt. eigenvalues -- 5.95443 5.96736 5.98740 6.03893 6.05226 Beta virt. eigenvalues -- 6.09748 6.10406 6.14322 6.19834 6.20384 Beta virt. eigenvalues -- 6.26563 6.27772 6.33127 6.37241 6.44493 Beta virt. eigenvalues -- 6.47192 6.53192 6.55100 6.58400 6.59505 Beta virt. eigenvalues -- 6.59842 6.62123 6.65411 6.66021 6.67781 Beta virt. eigenvalues -- 6.68482 6.70317 6.71504 6.78435 6.79426 Beta virt. eigenvalues -- 6.83593 6.85485 6.88539 6.94542 6.98902 Beta virt. eigenvalues -- 7.03935 7.04526 7.13233 7.13859 7.16086 Beta virt. eigenvalues -- 7.17257 7.21965 7.24515 7.32034 7.34756 Beta virt. eigenvalues -- 7.47059 7.53513 7.63523 7.77201 7.83164 Beta virt. eigenvalues -- 7.94283 8.22373 8.29954 13.18035 14.53488 Beta virt. eigenvalues -- 16.35457 17.14522 17.30560 17.51051 17.88410 Beta virt. eigenvalues -- 18.18950 19.36022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.381761 0.443553 -0.009021 0.005218 -0.078219 -0.032642 2 C 0.443553 6.517613 0.331171 0.495473 -0.174698 -0.101790 3 H -0.009021 0.331171 0.368827 -0.020559 0.013868 -0.017199 4 H 0.005218 0.495473 -0.020559 0.422147 -0.076463 0.013922 5 C -0.078219 -0.174698 0.013868 -0.076463 5.983530 -0.025919 6 C -0.032642 -0.101790 -0.017199 0.013922 -0.025919 6.006866 7 H -0.032204 -0.065334 0.006566 -0.004015 -0.203965 0.375571 8 H -0.003969 -0.010950 0.004062 0.000136 -0.169727 0.381653 9 C 0.007573 -0.010004 -0.000149 -0.000094 0.152760 -0.013413 10 H 0.002187 0.000713 -0.000969 0.000167 0.025499 -0.025180 11 H 0.002728 -0.004015 -0.005055 -0.001125 -0.007594 -0.026952 12 C -0.000392 -0.005638 -0.003160 -0.000164 -0.061121 0.013268 13 H 0.000380 -0.000513 0.000163 -0.000221 0.017023 -0.014510 14 H -0.000215 -0.000453 -0.000605 -0.000058 -0.011992 0.014248 15 C 0.010519 0.011728 -0.007595 -0.042616 -0.527192 -0.108690 16 H -0.004544 -0.030948 0.003562 -0.003364 -0.077248 0.019851 17 H 0.002091 0.020052 -0.001897 -0.001417 -0.057417 -0.046183 18 H 0.000614 -0.025341 -0.001479 -0.008513 -0.089741 0.002319 19 O 0.012828 0.035638 -0.003354 0.009265 -0.669444 0.105702 20 H 0.007172 0.020809 -0.002047 0.011786 0.054347 -0.006737 21 O 0.000318 0.001595 0.000176 -0.000025 0.010327 0.025849 22 O 0.000029 -0.001748 -0.000001 -0.000132 -0.005932 0.047531 7 8 9 10 11 12 1 H -0.032204 -0.003969 0.007573 0.002187 0.002728 -0.000392 2 C -0.065334 -0.010950 -0.010004 0.000713 -0.004015 -0.005638 3 H 0.006566 0.004062 -0.000149 -0.000969 -0.005055 -0.003160 4 H -0.004015 0.000136 -0.000094 0.000167 -0.001125 -0.000164 5 C -0.203965 -0.169727 0.152760 0.025499 -0.007594 -0.061121 6 C 0.375571 0.381653 -0.013413 -0.025180 -0.026952 0.013268 7 H 0.607544 0.076078 -0.077044 -0.012536 0.002924 0.018951 8 H 0.076078 0.564123 -0.082396 -0.011705 0.010195 0.022561 9 C -0.077044 -0.082396 5.889627 0.433575 0.433433 -0.210352 10 H -0.012536 -0.011705 0.433575 0.453420 0.000737 -0.059221 11 H 0.002924 0.010195 0.433433 0.000737 0.435100 -0.049112 12 C 0.018951 0.022561 -0.210352 -0.059221 -0.049112 5.922572 13 H -0.016701 0.001487 -0.015492 0.020466 -0.005197 0.329252 14 H 0.008437 -0.000694 -0.085392 -0.041864 -0.018043 0.416574 15 C 0.033911 -0.029526 -0.020478 -0.006770 0.006049 0.007242 16 H 0.008845 0.005551 -0.012478 -0.008324 -0.003289 0.005802 17 H 0.005646 -0.009077 0.004127 -0.003375 0.001172 0.003001 18 H -0.002050 -0.006451 0.001463 0.000672 0.001287 -0.000857 19 O 0.047254 0.026146 -0.016361 -0.001715 0.000825 0.003394 20 H -0.021751 0.011315 -0.000052 0.000900 0.000589 -0.001221 21 O -0.008873 -0.029583 0.057116 -0.004923 0.012610 -0.073610 22 O 0.008154 -0.061960 -0.010261 0.008158 -0.007339 -0.026556 13 14 15 16 17 18 1 H 0.000380 -0.000215 0.010519 -0.004544 0.002091 0.000614 2 C -0.000513 -0.000453 0.011728 -0.030948 0.020052 -0.025341 3 H 0.000163 -0.000605 -0.007595 0.003562 -0.001897 -0.001479 4 H -0.000221 -0.000058 -0.042616 -0.003364 -0.001417 -0.008513 5 C 0.017023 -0.011992 -0.527192 -0.077248 -0.057417 -0.089741 6 C -0.014510 0.014248 -0.108690 0.019851 -0.046183 0.002319 7 H -0.016701 0.008437 0.033911 0.008845 0.005646 -0.002050 8 H 0.001487 -0.000694 -0.029526 0.005551 -0.009077 -0.006451 9 C -0.015492 -0.085392 -0.020478 -0.012478 0.004127 0.001463 10 H 0.020466 -0.041864 -0.006770 -0.008324 -0.003375 0.000672 11 H -0.005197 -0.018043 0.006049 -0.003289 0.001172 0.001287 12 C 0.329252 0.416574 0.007242 0.005802 0.003001 -0.000857 13 H 0.462654 -0.076210 -0.001572 -0.000267 -0.000074 -0.000029 14 H -0.076210 0.510778 0.003149 0.000980 0.000168 -0.000021 15 C -0.001572 0.003149 6.622833 0.363290 0.442231 0.493201 16 H -0.000267 0.000980 0.363290 0.365899 0.003875 -0.010336 17 H -0.000074 0.000168 0.442231 0.003875 0.402865 -0.009690 18 H -0.000029 -0.000021 0.493201 -0.010336 -0.009690 0.421256 19 O -0.000623 0.000515 0.048881 0.008150 0.022692 0.026072 20 H -0.000412 -0.000205 -0.043706 -0.001068 -0.008262 -0.002798 21 O -0.079258 0.064089 -0.005935 -0.001863 -0.001429 0.000162 22 O 0.001637 -0.000594 -0.000605 0.000049 -0.000120 0.000059 19 20 21 22 1 H 0.012828 0.007172 0.000318 0.000029 2 C 0.035638 0.020809 0.001595 -0.001748 3 H -0.003354 -0.002047 0.000176 -0.000001 4 H 0.009265 0.011786 -0.000025 -0.000132 5 C -0.669444 0.054347 0.010327 -0.005932 6 C 0.105702 -0.006737 0.025849 0.047531 7 H 0.047254 -0.021751 -0.008873 0.008154 8 H 0.026146 0.011315 -0.029583 -0.061960 9 C -0.016361 -0.000052 0.057116 -0.010261 10 H -0.001715 0.000900 -0.004923 0.008158 11 H 0.000825 0.000589 0.012610 -0.007339 12 C 0.003394 -0.001221 -0.073610 -0.026556 13 H -0.000623 -0.000412 -0.079258 0.001637 14 H 0.000515 -0.000205 0.064089 -0.000594 15 C 0.048881 -0.043706 -0.005935 -0.000605 16 H 0.008150 -0.001068 -0.001863 0.000049 17 H 0.022692 -0.008262 -0.001429 -0.000120 18 H 0.026072 -0.002798 0.000162 0.000059 19 O 9.091242 0.151567 -0.001496 0.000515 20 H 0.151567 0.674634 0.000426 -0.000050 21 O -0.001496 0.000426 8.476400 -0.238664 22 O 0.000515 -0.000050 -0.238664 8.602641 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000682 -0.002388 0.000778 -0.001083 0.002745 -0.001316 2 C -0.002388 0.018542 -0.002145 0.006324 -0.010747 0.002789 3 H 0.000778 -0.002145 -0.000138 -0.001191 0.002853 -0.001229 4 H -0.001083 0.006324 -0.001191 0.004327 -0.007242 0.001003 5 C 0.002745 -0.010747 0.002853 -0.007242 0.015546 -0.001789 6 C -0.001316 0.002789 -0.001229 0.001003 -0.001789 0.013128 7 H 0.000494 -0.002196 -0.000013 -0.000104 -0.003286 0.003874 8 H 0.000434 -0.005520 -0.000142 -0.000732 0.002760 -0.015128 9 C 0.000335 -0.002297 0.001292 -0.001516 -0.000480 0.000237 10 H -0.000126 -0.000667 0.000012 -0.000106 0.000221 -0.000384 11 H 0.000756 -0.006049 -0.000799 -0.001081 0.008708 -0.008384 12 C 0.000240 -0.002120 0.000117 -0.000281 0.000883 -0.000384 13 H -0.000019 0.000918 0.000126 0.000043 -0.002183 0.000971 14 H 0.000017 0.000572 0.000319 -0.000013 -0.002980 0.000621 15 C 0.000197 0.002488 -0.000003 0.000679 -0.001056 0.002497 16 H -0.000026 0.000750 0.000092 0.000408 -0.002043 0.002480 17 H 0.000008 0.001424 0.000121 0.000319 -0.001364 0.003234 18 H -0.000047 -0.000259 -0.000142 -0.000235 0.001028 -0.002784 19 O -0.000227 0.001011 -0.000211 0.000607 -0.000540 0.000380 20 H -0.000127 -0.000605 -0.000052 -0.000141 0.001453 -0.001140 21 O 0.000012 -0.001058 -0.000148 -0.000033 0.005013 -0.005445 22 O 0.000017 0.001065 0.000080 0.000039 -0.003511 0.011921 7 8 9 10 11 12 1 H 0.000494 0.000434 0.000335 -0.000126 0.000756 0.000240 2 C -0.002196 -0.005520 -0.002297 -0.000667 -0.006049 -0.002120 3 H -0.000013 -0.000142 0.001292 0.000012 -0.000799 0.000117 4 H -0.000104 -0.000732 -0.001516 -0.000106 -0.001081 -0.000281 5 C -0.003286 0.002760 -0.000480 0.000221 0.008708 0.000883 6 C 0.003874 -0.015128 0.000237 -0.000384 -0.008384 -0.000384 7 H 0.003405 0.000333 -0.002783 0.001938 -0.000811 0.000462 8 H 0.000333 0.029964 -0.013919 0.005082 0.008375 0.005048 9 C -0.002783 -0.013919 0.040869 -0.009252 -0.015893 0.001247 10 H 0.001938 0.005082 -0.009252 -0.007275 0.009712 0.001908 11 H -0.000811 0.008375 -0.015893 0.009712 0.030823 -0.002478 12 C 0.000462 0.005048 0.001247 0.001908 -0.002478 0.006883 13 H -0.000269 -0.003757 0.009788 -0.001746 -0.000651 0.005868 14 H -0.000688 -0.004832 0.006722 -0.000817 -0.015638 -0.023012 15 C -0.001125 -0.005509 0.002870 0.000148 -0.003182 -0.001005 16 H 0.000098 -0.000957 -0.000185 -0.000263 -0.000801 0.000074 17 H -0.000269 -0.003006 -0.000422 0.000328 -0.000562 -0.000582 18 H -0.000007 0.000749 0.000498 -0.000209 0.000021 0.000136 19 O 0.000447 -0.001389 -0.000238 0.000011 -0.000450 -0.000160 20 H 0.000068 0.000539 0.000182 -0.000035 0.000043 0.000106 21 O 0.001002 0.017084 -0.017159 0.004137 0.005050 -0.022620 22 O 0.000807 -0.019630 0.010127 -0.002836 -0.002059 0.013725 13 14 15 16 17 18 1 H -0.000019 0.000017 0.000197 -0.000026 0.000008 -0.000047 2 C 0.000918 0.000572 0.002488 0.000750 0.001424 -0.000259 3 H 0.000126 0.000319 -0.000003 0.000092 0.000121 -0.000142 4 H 0.000043 -0.000013 0.000679 0.000408 0.000319 -0.000235 5 C -0.002183 -0.002980 -0.001056 -0.002043 -0.001364 0.001028 6 C 0.000971 0.000621 0.002497 0.002480 0.003234 -0.002784 7 H -0.000269 -0.000688 -0.001125 0.000098 -0.000269 -0.000007 8 H -0.003757 -0.004832 -0.005509 -0.000957 -0.003006 0.000749 9 C 0.009788 0.006722 0.002870 -0.000185 -0.000422 0.000498 10 H -0.001746 -0.000817 0.000148 -0.000263 0.000328 -0.000209 11 H -0.000651 -0.015638 -0.003182 -0.000801 -0.000562 0.000021 12 C 0.005868 -0.023012 -0.001005 0.000074 -0.000582 0.000136 13 H -0.007797 0.003593 0.000170 -0.000041 0.000063 0.000004 14 H 0.003593 0.034266 0.000853 0.000084 -0.000018 0.000054 15 C 0.000170 0.000853 -0.000350 -0.000862 -0.000358 0.002366 16 H -0.000041 0.000084 -0.000862 0.000420 -0.000363 0.000607 17 H 0.000063 -0.000018 -0.000358 -0.000363 -0.001155 0.001604 18 H 0.000004 0.000054 0.002366 0.000607 0.001604 -0.002855 19 O 0.000116 0.000034 0.000563 0.000301 0.000481 -0.000415 20 H 0.000033 0.000010 0.000229 0.000037 0.000034 -0.000087 21 O -0.003354 0.006100 -0.001823 -0.000132 -0.000036 -0.000086 22 O -0.004909 -0.001726 0.001970 0.000170 0.000341 0.000006 19 20 21 22 1 H -0.000227 -0.000127 0.000012 0.000017 2 C 0.001011 -0.000605 -0.001058 0.001065 3 H -0.000211 -0.000052 -0.000148 0.000080 4 H 0.000607 -0.000141 -0.000033 0.000039 5 C -0.000540 0.001453 0.005013 -0.003511 6 C 0.000380 -0.001140 -0.005445 0.011921 7 H 0.000447 0.000068 0.001002 0.000807 8 H -0.001389 0.000539 0.017084 -0.019630 9 C -0.000238 0.000182 -0.017159 0.010127 10 H 0.000011 -0.000035 0.004137 -0.002836 11 H -0.000450 0.000043 0.005050 -0.002059 12 C -0.000160 0.000106 -0.022620 0.013725 13 H 0.000116 0.000033 -0.003354 -0.004909 14 H 0.000034 0.000010 0.006100 -0.001726 15 C 0.000563 0.000229 -0.001823 0.001970 16 H 0.000301 0.000037 -0.000132 0.000170 17 H 0.000481 0.000034 -0.000036 0.000341 18 H -0.000415 -0.000087 -0.000086 0.000006 19 O 0.000435 -0.000489 -0.000241 0.000301 20 H -0.000489 -0.000034 -0.000013 -0.000097 21 O -0.000241 -0.000013 0.451812 -0.149932 22 O 0.000301 -0.000097 -0.149932 0.851630 Mulliken charges and spin densities: 1 2 1 H 0.284236 -0.000011 2 C -1.446913 -0.000167 3 H 0.344693 -0.000425 4 H 0.200650 -0.000009 5 C 1.979317 0.003990 6 C -0.587567 0.005151 7 H 0.244592 0.001380 8 H 0.312729 -0.004152 9 C -0.425710 0.010024 10 H 0.230089 -0.000220 11 H 0.220072 0.004651 12 C -0.251211 -0.015945 13 H 0.378017 -0.003033 14 H 0.217408 0.003520 15 C -1.248349 -0.000242 16 H 0.367874 -0.000150 17 H 0.231019 -0.000179 18 H 0.210202 -0.000051 19 O -0.897692 0.000326 20 H 0.154764 -0.000087 21 O -0.203410 0.288129 22 O -0.314812 0.707499 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.617333 -0.000611 5 C 1.979317 0.003990 6 C -0.030246 0.002379 9 C 0.024451 0.014455 12 C 0.344214 -0.015458 15 C -0.439253 -0.000622 19 O -0.742928 0.000239 21 O -0.203410 0.288129 22 O -0.314812 0.707499 Electronic spatial extent (au): = 1692.9021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6881 Y= 3.5201 Z= -1.1404 Tot= 3.7637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.9763 YY= -57.9656 ZZ= -53.0045 XY= 3.5183 XZ= -0.0724 YZ= 1.1061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3275 YY= 0.6832 ZZ= 5.6443 XY= 3.5183 XZ= -0.0724 YZ= 1.1061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1631 YYY= -0.5732 ZZZ= -7.7308 XYY= 9.9815 XXY= 23.9744 XXZ= -5.6986 XZZ= -1.3413 YZZ= -7.1750 YYZ= -1.8488 XYZ= -3.5173 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1593.7313 YYYY= -357.7167 ZZZZ= -251.6038 XXXY= 28.4355 XXXZ= -9.6137 YYYX= 4.7453 YYYZ= 10.4375 ZZZX= 16.4342 ZZZY= 11.2522 XXYY= -334.0943 XXZZ= -288.0528 YYZZ= -94.9981 XXYZ= 5.3225 YYXZ= 8.0757 ZZXY= 12.0446 N-N= 4.839597910935D+02 E-N=-2.047816824411D+03 KE= 4.590179195521D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00336 0.00120 0.00112 2 C(13) -0.00012 -0.13700 -0.04889 -0.04570 3 H(1) 0.00000 0.02102 0.00750 0.00701 4 H(1) -0.00001 -0.05993 -0.02138 -0.01999 5 C(13) 0.00121 1.36276 0.48627 0.45457 6 C(13) -0.00008 -0.09131 -0.03258 -0.03046 7 H(1) 0.00004 0.20017 0.07143 0.06677 8 H(1) 0.00029 1.27947 0.45655 0.42678 9 C(13) 0.01184 13.31125 4.74979 4.44016 10 H(1) -0.00005 -0.23924 -0.08537 -0.07980 11 H(1) 0.00066 2.93487 1.04723 0.97897 12 C(13) -0.01054 -11.84720 -4.22738 -3.95180 13 H(1) 0.00070 3.10753 1.10884 1.03656 14 H(1) 0.00216 9.65046 3.44352 3.21905 15 C(13) -0.00005 -0.05962 -0.02127 -0.01989 16 H(1) 0.00000 -0.00575 -0.00205 -0.00192 17 H(1) 0.00000 0.01101 0.00393 0.00367 18 H(1) 0.00000 0.00706 0.00252 0.00236 19 O(17) -0.00003 0.01556 0.00555 0.00519 20 H(1) 0.00000 0.00561 0.00200 0.00187 21 O(17) 0.04165 -25.24947 -9.00964 -8.42232 22 O(17) 0.03841 -23.28218 -8.30766 -7.76610 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001048 -0.000534 -0.000515 2 Atom 0.001176 -0.000231 -0.000945 3 Atom 0.001102 -0.000242 -0.000860 4 Atom 0.000928 -0.000391 -0.000537 5 Atom 0.004827 -0.002411 -0.002416 6 Atom 0.008490 -0.003967 -0.004523 7 Atom 0.004423 -0.002940 -0.001483 8 Atom 0.013622 -0.006104 -0.007518 9 Atom 0.022522 -0.008580 -0.013942 10 Atom 0.002514 -0.000915 -0.001599 11 Atom 0.000820 0.002044 -0.002864 12 Atom 0.000034 0.008813 -0.008846 13 Atom -0.007514 0.006078 0.001436 14 Atom -0.007876 0.014908 -0.007033 15 Atom 0.001861 -0.001036 -0.000825 16 Atom 0.001395 -0.000796 -0.000599 17 Atom 0.001963 -0.001324 -0.000639 18 Atom 0.001099 -0.000616 -0.000483 19 Atom 0.002848 -0.001464 -0.001384 20 Atom 0.001778 -0.000990 -0.000788 21 Atom 1.123667 -0.567739 -0.555928 22 Atom 2.142897 -1.107539 -1.035358 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000662 0.000698 -0.000240 2 Atom -0.000770 0.000314 -0.000135 3 Atom -0.001013 0.000192 -0.000062 4 Atom -0.000397 0.000135 -0.000037 5 Atom -0.000692 -0.000605 0.000047 6 Atom -0.003519 0.002159 -0.000224 7 Atom -0.002002 0.004235 -0.000740 8 Atom 0.000633 -0.000938 0.000618 9 Atom -0.011499 -0.000757 0.000562 10 Atom -0.005787 -0.004288 0.002876 11 Atom -0.003890 0.000780 -0.001354 12 Atom -0.007934 0.005472 -0.005997 13 Atom -0.006134 0.005695 -0.012481 14 Atom -0.002627 -0.000171 -0.002459 15 Atom -0.000386 -0.000940 0.000129 16 Atom -0.000834 -0.001103 0.000375 17 Atom 0.000147 -0.001569 -0.000051 18 Atom -0.000155 -0.000516 0.000050 19 Atom 0.000367 0.000406 0.000030 20 Atom 0.000314 0.000823 0.000142 21 Atom 0.653113 -0.708780 -0.291849 22 Atom 1.254723 -1.317738 -0.464540 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.421 -0.150 -0.140 -0.4609 -0.5223 0.7175 1 H(1) Bbb -0.0008 -0.407 -0.145 -0.136 0.0538 0.7905 0.6100 Bcc 0.0016 0.828 0.296 0.276 0.8858 -0.3198 0.3362 Baa -0.0010 -0.133 -0.047 -0.044 -0.1264 0.0479 0.9908 2 C(13) Bbb -0.0006 -0.077 -0.027 -0.026 0.4024 0.9155 0.0071 Bcc 0.0016 0.210 0.075 0.070 0.9067 -0.3996 0.1350 Baa -0.0009 -0.474 -0.169 -0.158 -0.2212 -0.2563 0.9409 3 H(1) Bbb -0.0008 -0.412 -0.147 -0.138 0.4223 0.8445 0.3293 Bcc 0.0017 0.886 0.316 0.296 0.8790 -0.4702 0.0786 Baa -0.0005 -0.293 -0.105 -0.098 -0.0878 0.0114 0.9961 4 H(1) Bbb -0.0005 -0.267 -0.095 -0.089 0.2666 0.9637 0.0124 Bcc 0.0011 0.560 0.200 0.187 0.9598 -0.2667 0.0876 Baa -0.0025 -0.333 -0.119 -0.111 0.1232 0.8423 0.5247 5 C(13) Bbb -0.0025 -0.330 -0.118 -0.110 0.0200 -0.5307 0.8473 Bcc 0.0049 0.663 0.237 0.221 0.9922 -0.0939 -0.0822 Baa -0.0052 -0.698 -0.249 -0.233 0.2818 0.6824 -0.6745 6 C(13) Bbb -0.0045 -0.609 -0.217 -0.203 0.0658 0.6876 0.7231 Bcc 0.0097 1.307 0.466 0.436 0.9572 -0.2482 0.1488 Baa -0.0038 -2.052 -0.732 -0.685 -0.4885 -0.4891 0.7226 7 H(1) Bbb -0.0032 -1.726 -0.616 -0.576 -0.0697 0.8474 0.5264 Bcc 0.0071 3.778 1.348 1.260 0.8698 -0.2068 0.4480 Baa -0.0078 -4.165 -1.486 -1.389 0.0514 -0.3576 0.9325 8 H(1) Bbb -0.0059 -3.134 -1.118 -1.046 -0.0130 0.9334 0.3586 Bcc 0.0137 7.300 2.605 2.435 0.9986 0.0306 -0.0433 Baa -0.0140 -1.881 -0.671 -0.627 -0.0348 -0.1753 0.9839 9 C(13) Bbb -0.0123 -1.653 -0.590 -0.551 0.3119 0.9334 0.1773 Bcc 0.0263 3.533 1.261 1.179 0.9495 -0.3131 -0.0222 Baa -0.0053 -2.818 -1.006 -0.940 0.6465 0.7432 0.1724 10 H(1) Bbb -0.0040 -2.133 -0.761 -0.712 0.2263 -0.4026 0.8870 Bcc 0.0093 4.951 1.767 1.652 0.7286 -0.5344 -0.4285 Baa -0.0032 -1.734 -0.619 -0.578 0.1636 0.3557 0.9202 11 H(1) Bbb -0.0024 -1.280 -0.457 -0.427 0.7552 0.5550 -0.3488 Bcc 0.0056 3.013 1.075 1.005 -0.6347 0.7520 -0.1778 Baa -0.0117 -1.575 -0.562 -0.526 -0.3372 0.1414 0.9307 12 C(13) Bbb -0.0043 -0.577 -0.206 -0.192 0.7947 0.5727 0.2009 Bcc 0.0160 2.152 0.768 0.718 -0.5047 0.8074 -0.3055 Baa -0.0103 -5.487 -1.958 -1.830 0.9075 0.0202 -0.4195 13 H(1) Bbb -0.0088 -4.693 -1.675 -1.565 0.2941 0.6826 0.6690 Bcc 0.0191 10.180 3.632 3.396 -0.2999 0.7305 -0.6136 Baa -0.0084 -4.461 -1.592 -1.488 0.9124 0.1435 0.3834 14 H(1) Bbb -0.0071 -3.792 -1.353 -1.265 -0.3942 0.0554 0.9174 Bcc 0.0155 8.253 2.945 2.753 -0.1104 0.9881 -0.1072 Baa -0.0011 -0.151 -0.054 -0.050 0.2716 -0.1948 0.9425 15 C(13) Bbb -0.0011 -0.146 -0.052 -0.049 0.1755 0.9729 0.1505 Bcc 0.0022 0.296 0.106 0.099 0.9463 -0.1245 -0.2985 Baa -0.0011 -0.582 -0.208 -0.194 0.2976 -0.3084 0.9035 16 H(1) Bbb -0.0011 -0.575 -0.205 -0.192 0.3861 0.9044 0.1815 Bcc 0.0022 1.156 0.413 0.386 0.8731 -0.2949 -0.3882 Baa -0.0014 -0.737 -0.263 -0.246 0.4157 -0.3033 0.8574 17 H(1) Bbb -0.0013 -0.707 -0.252 -0.236 0.0959 0.9521 0.2904 Bcc 0.0027 1.444 0.515 0.482 0.9044 0.0385 -0.4249 Baa -0.0006 -0.341 -0.122 -0.114 0.2226 -0.4255 0.8771 18 H(1) Bbb -0.0006 -0.335 -0.120 -0.112 0.1964 0.9008 0.3872 Bcc 0.0013 0.676 0.241 0.225 0.9549 -0.0861 -0.2841 Baa -0.0015 0.108 0.039 0.036 -0.0893 0.9945 0.0555 19 O(17) Bbb -0.0014 0.103 0.037 0.034 -0.0891 -0.0635 0.9940 Bcc 0.0029 -0.211 -0.075 -0.070 0.9920 0.0838 0.0943 Baa -0.0011 -0.574 -0.205 -0.192 -0.1261 -0.6993 0.7036 20 H(1) Bbb -0.0010 -0.524 -0.187 -0.175 -0.2749 0.7061 0.6526 Bcc 0.0021 1.098 0.392 0.366 0.9532 0.1111 0.2813 Baa -0.8560 61.936 22.100 20.660 0.0740 0.6218 0.7797 21 O(17) Bbb -0.7601 55.003 19.626 18.347 -0.4489 0.7189 -0.5307 Bcc 1.6161 -116.939 -41.727 -39.007 0.8905 0.3107 -0.3323 Baa -1.5419 111.570 39.811 37.216 -0.1621 0.9003 0.4039 22 O(17) Bbb -1.5069 109.042 38.909 36.372 0.4152 -0.3091 0.8556 Bcc 3.0488 -220.612 -78.720 -73.588 0.8952 0.3064 -0.3237 --------------------------------------------------------------------------------- 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 -0.000005122 0.000462089 0.003195073 2 6 -0.001068565 0.001000061 0.000664762 3 1 0.000493361 0.002963135 -0.000551764 4 1 -0.003132323 0.000165765 -0.000143756 5 6 0.001444367 0.003787077 -0.001456514 6 6 0.000413046 -0.001046152 0.000320020 7 1 0.000385276 -0.000484959 0.003003358 8 1 0.001060002 -0.002548659 -0.000798093 9 6 0.000016759 0.000338462 -0.000648056 10 1 -0.000100801 0.000767639 -0.003096403 11 1 -0.000711576 0.003071006 0.001110973 12 6 -0.001009754 0.005554757 0.003166409 13 1 0.000912215 -0.000522574 0.002741738 14 1 0.002030554 0.002554334 -0.001036702 15 6 -0.000571330 -0.000230254 -0.001814202 16 1 0.000659622 0.002286154 -0.001743446 17 1 0.001056709 -0.002314942 -0.001794809 18 1 -0.002939062 -0.000472507 -0.000956005 19 8 -0.004798794 -0.006296384 -0.005251725 20 1 0.001071741 -0.001753940 0.008536181 21 8 0.002198778 0.010627444 -0.013761722 22 8 0.002594897 -0.017907550 0.010314683 ------------------------------------------------------------------- Cartesian Forces: Max 0.017907550 RMS 0.004071460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020770465 RMS 0.003153189 Search for a local minimum. Step number 1 out of a maximum of 120 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 0.00281 0.00301 0.00354 0.00421 Eigenvalues --- 0.00861 0.01119 0.03135 0.03421 0.03962 Eigenvalues --- 0.04688 0.04775 0.04934 0.05382 0.05424 Eigenvalues --- 0.05493 0.05593 0.05706 0.06033 0.06765 Eigenvalues --- 0.08549 0.08884 0.11687 0.12340 0.12601 Eigenvalues --- 0.13790 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16265 0.16665 Eigenvalues --- 0.21931 0.21980 0.22076 0.25000 0.27881 Eigenvalues --- 0.28815 0.28956 0.29315 0.29792 0.33637 Eigenvalues --- 0.33903 0.33983 0.34100 0.34224 0.34226 Eigenvalues --- 0.34324 0.34328 0.34347 0.34357 0.34358 Eigenvalues --- 0.34480 0.36615 0.39138 0.53930 0.60772 RFO step: Lambda=-2.81074314D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03220656 RMS(Int)= 0.00012804 Iteration 2 RMS(Cart)= 0.00015637 RMS(Int)= 0.00001439 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07359 -0.00315 0.00000 -0.00919 -0.00919 2.06441 R2 2.06953 -0.00297 0.00000 -0.00860 -0.00860 2.06093 R3 2.06730 -0.00310 0.00000 -0.00894 -0.00894 2.05836 R4 2.90390 -0.00665 0.00000 -0.02286 -0.02286 2.88104 R5 2.92398 -0.00788 0.00000 -0.02798 -0.02798 2.89600 R6 2.89350 -0.00652 0.00000 -0.02202 -0.02202 2.87148 R7 2.72742 -0.00945 0.00000 -0.02399 -0.02399 2.70344 R8 2.07947 -0.00306 0.00000 -0.00901 -0.00901 2.07046 R9 2.06951 -0.00285 0.00000 -0.00826 -0.00826 2.06124 R10 2.90095 -0.00708 0.00000 -0.02422 -0.02422 2.87672 R11 2.07162 -0.00316 0.00000 -0.00919 -0.00919 2.06243 R12 2.07494 -0.00329 0.00000 -0.00964 -0.00964 2.06530 R13 2.88381 -0.00685 0.00000 -0.02276 -0.02276 2.86105 R14 2.06527 -0.00289 0.00000 -0.00832 -0.00832 2.05695 R15 2.06780 -0.00339 0.00000 -0.00981 -0.00981 2.05799 R16 2.76431 -0.00928 0.00000 -0.02516 -0.02516 2.73915 R17 2.06749 -0.00289 0.00000 -0.00834 -0.00834 2.05915 R18 2.06787 -0.00306 0.00000 -0.00883 -0.00883 2.05904 R19 2.06731 -0.00309 0.00000 -0.00893 -0.00893 2.05839 R20 1.82796 -0.00872 0.00000 -0.01609 -0.01609 1.81186 R21 2.50334 -0.02077 0.00000 -0.03402 -0.03402 2.46932 A1 1.88259 0.00074 0.00000 0.00381 0.00379 1.88638 A2 1.88713 0.00067 0.00000 0.00506 0.00506 1.89219 A3 1.93575 -0.00073 0.00000 -0.00441 -0.00442 1.93133 A4 1.88682 0.00060 0.00000 0.00350 0.00350 1.89032 A5 1.95441 -0.00080 0.00000 -0.00536 -0.00537 1.94903 A6 1.91514 -0.00038 0.00000 -0.00197 -0.00197 1.91317 A7 1.95808 -0.00034 0.00000 -0.00666 -0.00670 1.95138 A8 1.93647 0.00011 0.00000 -0.00230 -0.00237 1.93410 A9 1.90242 0.00010 0.00000 0.00465 0.00466 1.90707 A10 1.95750 -0.00042 0.00000 -0.00626 -0.00630 1.95119 A11 1.88174 0.00023 0.00000 0.00422 0.00425 1.88598 A12 1.82096 0.00040 0.00000 0.00805 0.00806 1.82902 A13 1.88517 0.00097 0.00000 0.00362 0.00360 1.88878 A14 1.87420 0.00104 0.00000 0.00345 0.00342 1.87763 A15 2.02896 -0.00325 0.00000 -0.01652 -0.01653 2.01243 A16 1.85617 -0.00031 0.00000 0.00562 0.00560 1.86176 A17 1.89594 0.00092 0.00000 0.00345 0.00344 1.89938 A18 1.91577 0.00083 0.00000 0.00221 0.00219 1.91796 A19 1.93313 0.00039 0.00000 -0.00125 -0.00126 1.93187 A20 1.93075 0.00027 0.00000 -0.00014 -0.00012 1.93063 A21 1.98703 -0.00217 0.00000 -0.01117 -0.01118 1.97585 A22 1.86024 -0.00016 0.00000 0.00449 0.00447 1.86471 A23 1.89218 0.00079 0.00000 0.00275 0.00271 1.89490 A24 1.85460 0.00102 0.00000 0.00662 0.00661 1.86121 A25 1.97130 -0.00038 0.00000 -0.00542 -0.00543 1.96587 A26 1.94166 0.00014 0.00000 0.00140 0.00141 1.94307 A27 1.93853 -0.00121 0.00000 -0.00563 -0.00565 1.93289 A28 1.92423 0.00013 0.00000 0.00215 0.00214 1.92637 A29 1.86512 0.00065 0.00000 0.00150 0.00147 1.86659 A30 1.81527 0.00077 0.00000 0.00697 0.00697 1.82224 A31 1.94613 -0.00071 0.00000 -0.00510 -0.00511 1.94102 A32 1.92815 -0.00053 0.00000 -0.00310 -0.00311 1.92504 A33 1.91305 -0.00032 0.00000 -0.00139 -0.00139 1.91166 A34 1.89848 0.00053 0.00000 0.00212 0.00211 1.90059 A35 1.88899 0.00049 0.00000 0.00271 0.00270 1.89169 A36 1.88767 0.00060 0.00000 0.00521 0.00522 1.89289 A37 1.90115 -0.00184 0.00000 -0.01129 -0.01129 1.88986 A38 1.96194 -0.00378 0.00000 -0.01495 -0.01495 1.94699 D1 0.95842 0.00020 0.00000 0.00332 0.00332 0.96174 D2 -3.12004 -0.00053 0.00000 -0.01197 -0.01196 -3.13200 D3 -1.12436 0.00006 0.00000 -0.00086 -0.00086 -1.12522 D4 -1.14563 0.00031 0.00000 0.00518 0.00517 -1.14046 D5 1.05910 -0.00043 0.00000 -0.01011 -0.01011 1.04899 D6 3.05477 0.00017 0.00000 0.00100 0.00100 3.05577 D7 3.04224 0.00033 0.00000 0.00557 0.00556 3.04781 D8 -1.03622 -0.00040 0.00000 -0.00972 -0.00971 -1.04593 D9 0.95946 0.00019 0.00000 0.00139 0.00139 0.96085 D10 -1.03278 0.00013 0.00000 -0.00182 -0.00180 -1.03458 D11 -3.02821 -0.00051 0.00000 -0.01184 -0.01182 -3.04004 D12 1.10240 -0.00016 0.00000 -0.00595 -0.00593 1.09647 D13 3.05712 0.00059 0.00000 0.01152 0.01150 3.06862 D14 1.06168 -0.00005 0.00000 0.00150 0.00148 1.06316 D15 -1.09089 0.00030 0.00000 0.00739 0.00737 -1.08351 D16 1.06208 0.00020 0.00000 0.00267 0.00267 1.06476 D17 -0.93335 -0.00044 0.00000 -0.00735 -0.00735 -0.94070 D18 -3.08592 -0.00009 0.00000 -0.00146 -0.00146 -3.08738 D19 -1.02462 0.00033 0.00000 0.00792 0.00792 -1.01670 D20 -3.13803 0.00050 0.00000 0.01079 0.01078 -3.12725 D21 1.06671 0.00028 0.00000 0.00714 0.00714 1.07385 D22 1.18043 -0.00037 0.00000 -0.00759 -0.00758 1.17285 D23 -0.93298 -0.00020 0.00000 -0.00472 -0.00472 -0.93770 D24 -3.01143 -0.00042 0.00000 -0.00837 -0.00836 -3.01979 D25 -3.07078 -0.00007 0.00000 -0.00096 -0.00096 -3.07174 D26 1.09900 0.00010 0.00000 0.00191 0.00190 1.10090 D27 -0.97945 -0.00012 0.00000 -0.00174 -0.00174 -0.98119 D28 1.12092 -0.00023 0.00000 -0.00407 -0.00407 1.11685 D29 -1.00872 -0.00001 0.00000 -0.00131 -0.00131 -1.01003 D30 -3.09272 0.00016 0.00000 -0.00023 -0.00023 -3.09296 D31 1.02870 0.00015 0.00000 0.00474 0.00474 1.03344 D32 -1.03002 -0.00007 0.00000 0.00005 0.00006 -1.02996 D33 -3.11690 -0.00009 0.00000 -0.00075 -0.00075 -3.11765 D34 -3.12497 -0.00013 0.00000 0.00059 0.00058 -3.12440 D35 1.09949 -0.00035 0.00000 -0.00411 -0.00410 1.09539 D36 -0.98739 -0.00038 0.00000 -0.00491 -0.00491 -0.99230 D37 -1.10212 0.00048 0.00000 0.01047 0.01046 -1.09166 D38 3.12235 0.00026 0.00000 0.00577 0.00578 3.12812 D39 1.03547 0.00023 0.00000 0.00497 0.00497 1.04044 D40 0.91095 -0.00002 0.00000 0.00430 0.00430 0.91525 D41 3.08572 -0.00003 0.00000 0.00410 0.00410 3.08982 D42 -1.18426 0.00026 0.00000 0.01011 0.01009 -1.17416 D43 3.07087 -0.00043 0.00000 -0.00302 -0.00302 3.06785 D44 -1.03754 -0.00043 0.00000 -0.00322 -0.00322 -1.04077 D45 0.97567 -0.00014 0.00000 0.00279 0.00277 0.97844 D46 -1.21856 0.00027 0.00000 0.00674 0.00677 -1.21179 D47 0.95621 0.00026 0.00000 0.00655 0.00656 0.96278 D48 2.96942 0.00055 0.00000 0.01255 0.01256 2.98198 D49 1.70490 -0.00051 0.00000 -0.02563 -0.02563 1.67927 D50 -0.45230 0.00028 0.00000 -0.01644 -0.01642 -0.46872 D51 -2.48804 -0.00051 0.00000 -0.02275 -0.02276 -2.51080 Item Value Threshold Converged? Maximum Force 0.020770 0.000450 NO RMS Force 0.003153 0.000300 NO Maximum Displacement 0.161926 0.001800 NO RMS Displacement 0.032156 0.001200 NO Predicted change in Energy=-1.420839D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.155315 -1.001818 -1.774195 2 6 0 2.328740 -1.024114 -0.695841 3 1 0 1.974178 -1.982864 -0.315725 4 1 0 3.401613 -0.961382 -0.518510 5 6 0 1.628011 0.145739 -0.014105 6 6 0 0.131166 0.181415 -0.340809 7 1 0 0.019679 0.270196 -1.427138 8 1 0 -0.278719 1.095113 0.091528 9 6 0 -0.668252 -1.022225 0.138324 10 1 0 -0.592267 -1.129028 1.221813 11 1 0 -0.275714 -1.943718 -0.298959 12 6 0 -2.133172 -0.953582 -0.237831 13 1 0 -2.284823 -0.772767 -1.300434 14 1 0 -2.664602 -1.851710 0.073548 15 6 0 1.878052 0.125874 1.484569 16 1 0 1.534385 -0.807652 1.929282 17 1 0 1.361908 0.956586 1.964915 18 1 0 2.945525 0.225594 1.676995 19 8 0 2.209768 1.372349 -0.465317 20 1 0 2.041116 1.457321 -1.405332 21 8 0 -2.795845 0.122140 0.472610 22 8 0 -2.861744 1.207250 -0.252429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092438 0.000000 3 H 1.767030 1.090597 0.000000 4 H 1.769644 1.089238 1.766952 0.000000 5 C 2.166299 1.524578 2.177557 2.150769 0.000000 6 C 2.748056 2.531537 2.842785 3.468918 1.532500 7 H 2.509863 2.746234 3.183015 3.712125 2.144501 8 H 3.715180 3.451074 3.836058 4.259832 2.132625 9 C 3.410378 3.110915 2.848056 4.122977 2.580736 10 H 4.067118 3.495809 3.111221 4.359806 2.842914 11 H 2.995563 2.790406 2.250295 3.812601 2.840976 12 C 4.555640 4.485912 4.235069 5.541903 3.924928 13 H 4.471212 4.659793 4.535755 5.743043 4.220020 14 H 5.231449 5.119603 4.656931 6.159723 4.735400 15 C 3.459495 2.505949 2.774361 2.741477 1.519520 16 H 3.760185 2.751204 2.571886 3.082509 2.166673 17 H 4.294855 3.455077 3.770485 3.742513 2.155181 18 H 3.747223 2.751825 3.129175 2.537159 2.145236 19 O 2.711604 2.410463 3.366799 2.620998 1.430597 20 H 2.489270 2.596849 3.609238 2.913337 1.956123 21 O 5.552063 5.379642 5.273105 6.369053 4.450613 22 O 5.689167 5.667161 5.793701 6.633506 4.619687 6 7 8 9 10 6 C 0.000000 7 H 1.095638 0.000000 8 H 1.090763 1.753817 0.000000 9 C 1.522297 2.143426 2.153380 0.000000 10 H 2.163887 3.057654 2.514489 1.091388 0.000000 11 H 2.164138 2.502291 3.063818 1.092909 1.754045 12 C 2.534966 2.747153 2.782916 1.514000 2.129726 13 H 2.769178 2.532697 3.074245 2.178430 3.058333 14 H 3.481610 3.736296 3.791639 2.162788 2.476965 15 C 2.527193 3.457227 2.744385 3.100673 2.783216 16 H 2.846154 3.836880 3.207054 2.846960 2.264165 17 H 2.726166 3.711972 2.494078 3.372488 2.953098 18 H 3.463250 4.265936 3.696690 4.121158 3.815516 19 O 2.398836 2.633692 2.565054 3.792278 4.117608 20 H 2.531611 2.344344 2.784496 3.983930 4.530540 21 O 3.038513 3.399726 2.725403 2.438847 2.642440 22 O 3.165068 3.249709 2.608236 3.151929 3.575208 11 12 13 14 15 11 H 0.000000 12 C 2.105767 0.000000 13 H 2.531915 1.088493 0.000000 14 H 2.419506 1.089040 1.787786 0.000000 15 C 3.478921 4.496866 5.088549 5.151458 0.000000 16 H 3.087420 4.262470 5.001863 4.708004 1.089654 17 H 4.027244 4.551529 5.191514 5.260854 1.089595 18 H 4.357372 5.554294 6.100684 6.193525 1.089252 19 O 4.147481 4.931819 5.049781 5.868936 2.337903 20 H 4.261318 4.959858 4.868063 5.939743 3.186043 21 O 3.348753 1.449497 2.050777 2.018059 4.782195 22 O 4.076556 2.280400 2.313356 3.082590 5.162577 16 17 18 19 20 16 H 0.000000 17 H 1.773007 0.000000 18 H 1.767077 1.767792 0.000000 19 O 3.307967 2.607249 2.538875 0.000000 20 H 4.062823 3.474280 3.440327 0.958798 0.000000 21 O 4.662328 4.495575 5.867246 5.243939 5.357757 22 O 5.305247 4.776891 6.197636 5.078662 5.042792 21 22 21 O 0.000000 22 O 1.306708 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 -2.144093 0.990243 -1.780564 2 6 0 -2.316061 1.023511 -0.702259 3 1 0 -1.957838 1.984696 -0.331853 4 1 0 -3.388908 0.966059 -0.522992 5 6 0 -1.618338 -0.142039 -0.010148 6 6 0 -0.122039 -0.185840 -0.338364 7 1 0 -0.012239 -0.285460 -1.423925 8 1 0 0.285371 -1.096684 0.102253 9 6 0 0.681975 1.019699 0.128138 10 1 0 0.607733 1.137195 1.210641 11 1 0 0.291932 1.938233 -0.317522 12 6 0 2.146176 0.942563 -0.249168 13 1 0 2.295865 0.751008 -1.310166 14 1 0 2.680977 1.841879 0.052869 15 6 0 -1.866390 -0.106895 1.488576 16 1 0 -1.519063 0.829727 1.923834 17 1 0 -1.352386 -0.934649 1.976266 18 1 0 -2.933940 -0.201205 1.683289 19 8 0 -2.204733 -1.371001 -0.448781 20 1 0 -2.037568 -1.465592 -1.388143 21 8 0 2.806193 -0.128458 0.470786 22 8 0 2.867567 -1.220720 -0.243835 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8989058 0.7806811 0.7283097 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 489.5158401023 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 = 489.5008967599 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.66D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r060-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004518 -0.000608 0.001775 Ang= 0.56 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044346600 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000094295 -0.000167428 -0.000091942 2 6 0.000533185 -0.000766065 -0.000221719 3 1 0.000486775 0.000103952 -0.000181288 4 1 0.000047904 -0.000203689 -0.000132833 5 6 0.000930892 0.002453648 -0.000253839 6 6 0.000176606 -0.000177663 0.000246516 7 1 -0.000282253 0.000180150 0.000013461 8 1 0.000045535 0.000004818 -0.000271448 9 6 -0.000500684 -0.000717402 -0.000526027 10 1 -0.000138173 -0.000099369 -0.000166900 11 1 -0.000056003 0.000247622 0.000173193 12 6 -0.001720009 0.000386273 0.002614857 13 1 -0.000068677 -0.000393620 -0.000095701 14 1 0.000033080 -0.000442336 -0.000286887 15 6 0.000163298 -0.000279314 0.000697062 16 1 0.000415227 0.000264323 0.000219313 17 1 0.000035709 -0.000022280 0.000233770 18 1 -0.000021276 -0.000027282 0.000260375 19 8 -0.000537047 -0.001463322 -0.000456089 20 1 0.000394399 0.000639956 0.000143686 21 8 0.000680184 0.002272540 -0.005149429 22 8 -0.000712966 -0.001793512 0.003231869 ------------------------------------------------------------------- Cartesian Forces: Max 0.005149429 RMS 0.001034998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004702922 RMS 0.000786376 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.29D-03 DEPred=-1.42D-03 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 5.0454D-01 3.1752D-01 Trust test= 9.06D-01 RLast= 1.06D-01 DXMaxT set to 3.18D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00281 0.00301 0.00354 0.00422 Eigenvalues --- 0.00862 0.01119 0.03227 0.03489 0.04099 Eigenvalues --- 0.04744 0.04816 0.05000 0.05426 0.05437 Eigenvalues --- 0.05544 0.05624 0.05725 0.06004 0.06689 Eigenvalues --- 0.08437 0.08715 0.11632 0.12256 0.12485 Eigenvalues --- 0.13765 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16173 0.16235 0.16599 Eigenvalues --- 0.21938 0.22058 0.22424 0.24784 0.28168 Eigenvalues --- 0.28876 0.29173 0.29617 0.32204 0.33683 Eigenvalues --- 0.33902 0.34021 0.34126 0.34196 0.34232 Eigenvalues --- 0.34317 0.34328 0.34349 0.34358 0.34463 Eigenvalues --- 0.35596 0.36999 0.38787 0.53138 0.56655 RFO step: Lambda=-2.22605231D-04 EMin= 2.29999852D-03 Quartic linear search produced a step of -0.08784. Iteration 1 RMS(Cart)= 0.01413735 RMS(Int)= 0.00008720 Iteration 2 RMS(Cart)= 0.00010391 RMS(Int)= 0.00000354 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06441 0.00007 0.00081 -0.00137 -0.00057 2.06384 R2 2.06093 -0.00031 0.00076 -0.00230 -0.00154 2.05939 R3 2.05836 0.00001 0.00079 -0.00149 -0.00070 2.05766 R4 2.88104 0.00161 0.00201 0.00117 0.00318 2.88422 R5 2.89600 0.00252 0.00246 0.00344 0.00590 2.90191 R6 2.87148 0.00149 0.00193 0.00087 0.00280 2.87428 R7 2.70344 -0.00067 0.00211 -0.00563 -0.00352 2.69992 R8 2.07046 0.00003 0.00079 -0.00146 -0.00066 2.06979 R9 2.06124 -0.00012 0.00073 -0.00173 -0.00100 2.06024 R10 2.87672 0.00166 0.00213 0.00109 0.00322 2.87994 R11 2.06243 -0.00017 0.00081 -0.00201 -0.00120 2.06122 R12 2.06530 -0.00030 0.00085 -0.00244 -0.00160 2.06370 R13 2.86105 0.00165 0.00200 0.00117 0.00317 2.86421 R14 2.05695 0.00004 0.00073 -0.00132 -0.00059 2.05637 R15 2.05799 0.00027 0.00086 -0.00096 -0.00010 2.05788 R16 2.73915 -0.00057 0.00221 -0.00570 -0.00349 2.73566 R17 2.05915 -0.00027 0.00073 -0.00213 -0.00140 2.05775 R18 2.05904 0.00007 0.00078 -0.00132 -0.00055 2.05849 R19 2.05839 0.00002 0.00078 -0.00146 -0.00068 2.05771 R20 1.81186 -0.00015 0.00141 -0.00298 -0.00157 1.81030 R21 2.46932 -0.00325 0.00299 -0.01061 -0.00763 2.46169 A1 1.88638 -0.00024 -0.00033 -0.00003 -0.00036 1.88602 A2 1.89219 -0.00022 -0.00044 -0.00065 -0.00110 1.89110 A3 1.93133 0.00017 0.00039 0.00044 0.00083 1.93216 A4 1.89032 -0.00038 -0.00031 -0.00196 -0.00227 1.88805 A5 1.94903 0.00044 0.00047 0.00168 0.00215 1.95119 A6 1.91317 0.00020 0.00017 0.00040 0.00057 1.91375 A7 1.95138 0.00033 0.00059 0.00207 0.00266 1.95404 A8 1.93410 -0.00030 0.00021 -0.00157 -0.00137 1.93273 A9 1.90707 -0.00019 -0.00041 -0.00266 -0.00307 1.90400 A10 1.95119 0.00022 0.00055 0.00213 0.00268 1.95387 A11 1.88598 -0.00013 -0.00037 -0.00012 -0.00049 1.88549 A12 1.82902 0.00003 -0.00071 -0.00009 -0.00081 1.82822 A13 1.88878 -0.00057 -0.00032 -0.00064 -0.00096 1.88782 A14 1.87763 -0.00074 -0.00030 -0.00137 -0.00168 1.87595 A15 2.01243 0.00235 0.00145 0.00834 0.00978 2.02221 A16 1.86176 0.00020 -0.00049 -0.00336 -0.00386 1.85791 A17 1.89938 -0.00078 -0.00030 -0.00269 -0.00300 1.89638 A18 1.91796 -0.00059 -0.00019 -0.00110 -0.00130 1.91666 A19 1.93187 -0.00028 0.00011 -0.00022 -0.00012 1.93175 A20 1.93063 -0.00044 0.00001 -0.00212 -0.00212 1.92851 A21 1.97585 0.00143 0.00098 0.00468 0.00566 1.98151 A22 1.86471 0.00018 -0.00039 -0.00079 -0.00118 1.86352 A23 1.89490 -0.00054 -0.00024 -0.00130 -0.00154 1.89336 A24 1.86121 -0.00042 -0.00058 -0.00054 -0.00111 1.86009 A25 1.96587 -0.00026 0.00048 -0.00247 -0.00200 1.96387 A26 1.94307 -0.00040 -0.00012 -0.00250 -0.00264 1.94043 A27 1.93289 0.00127 0.00050 0.00565 0.00614 1.93903 A28 1.92637 -0.00007 -0.00019 -0.00393 -0.00413 1.92224 A29 1.86659 -0.00032 -0.00013 0.00113 0.00101 1.86759 A30 1.82224 -0.00019 -0.00061 0.00271 0.00210 1.82435 A31 1.94102 0.00048 0.00045 0.00196 0.00241 1.94343 A32 1.92504 0.00020 0.00027 0.00089 0.00116 1.92621 A33 1.91166 0.00021 0.00012 0.00055 0.00067 1.91233 A34 1.90059 -0.00027 -0.00019 -0.00049 -0.00068 1.89991 A35 1.89169 -0.00041 -0.00024 -0.00239 -0.00263 1.88906 A36 1.89289 -0.00023 -0.00046 -0.00064 -0.00109 1.89180 A37 1.88986 0.00136 0.00099 0.00577 0.00676 1.89662 A38 1.94699 0.00470 0.00131 0.01458 0.01589 1.96288 D1 0.96174 -0.00013 -0.00029 -0.01637 -0.01666 0.94508 D2 -3.13200 0.00019 0.00105 -0.01322 -0.01218 3.13901 D3 -1.12522 -0.00006 0.00008 -0.01577 -0.01569 -1.14091 D4 -1.14046 -0.00023 -0.00045 -0.01776 -0.01822 -1.15868 D5 1.04899 0.00008 0.00089 -0.01462 -0.01373 1.03526 D6 3.05577 -0.00016 -0.00009 -0.01716 -0.01725 3.03852 D7 3.04781 -0.00017 -0.00049 -0.01665 -0.01714 3.03067 D8 -1.04593 0.00014 0.00085 -0.01351 -0.01266 -1.05859 D9 0.96085 -0.00010 -0.00012 -0.01605 -0.01617 0.94468 D10 -1.03458 -0.00015 0.00016 -0.00214 -0.00198 -1.03656 D11 -3.04004 0.00028 0.00104 0.00280 0.00384 -3.03620 D12 1.09647 0.00001 0.00052 -0.00042 0.00010 1.09658 D13 3.06862 -0.00018 -0.00101 -0.00328 -0.00429 3.06433 D14 1.06316 0.00025 -0.00013 0.00166 0.00153 1.06470 D15 -1.08351 -0.00002 -0.00065 -0.00156 -0.00221 -1.08572 D16 1.06476 -0.00026 -0.00023 -0.00425 -0.00449 1.06027 D17 -0.94070 0.00017 0.00065 0.00069 0.00134 -0.93936 D18 -3.08738 -0.00011 0.00013 -0.00253 -0.00240 -3.08978 D19 -1.01670 -0.00013 -0.00070 0.01059 0.00990 -1.00680 D20 -3.12725 -0.00024 -0.00095 0.00931 0.00837 -3.11888 D21 1.07385 -0.00021 -0.00063 0.00921 0.00858 1.08243 D22 1.17285 0.00024 0.00067 0.01371 0.01437 1.18723 D23 -0.93770 0.00013 0.00041 0.01243 0.01284 -0.92486 D24 -3.01979 0.00017 0.00073 0.01232 0.01306 -3.00673 D25 -3.07174 0.00022 0.00008 0.01457 0.01465 -3.05709 D26 1.10090 0.00011 -0.00017 0.01329 0.01312 1.11402 D27 -0.98119 0.00015 0.00015 0.01318 0.01334 -0.96785 D28 1.11685 0.00021 0.00036 0.00067 0.00103 1.11789 D29 -1.01003 0.00000 0.00011 -0.00017 -0.00006 -1.01009 D30 -3.09296 -0.00021 0.00002 -0.00253 -0.00251 -3.09546 D31 1.03344 -0.00009 -0.00042 0.00943 0.00902 1.04246 D32 -1.02996 0.00014 -0.00001 0.01190 0.01189 -1.01807 D33 -3.11765 0.00002 0.00007 0.01092 0.01099 -3.10666 D34 -3.12440 0.00019 -0.00005 0.01232 0.01226 -3.11213 D35 1.09539 0.00042 0.00036 0.01478 0.01513 1.11052 D36 -0.99230 0.00030 0.00043 0.01380 0.01423 -0.97806 D37 -1.09166 -0.00034 -0.00092 0.00611 0.00520 -1.08646 D38 3.12812 -0.00011 -0.00051 0.00858 0.00807 3.13619 D39 1.04044 -0.00023 -0.00044 0.00760 0.00717 1.04761 D40 0.91525 0.00023 -0.00038 0.00409 0.00371 0.91896 D41 3.08982 -0.00037 -0.00036 -0.00494 -0.00529 3.08453 D42 -1.17416 -0.00007 -0.00089 0.00037 -0.00052 -1.17468 D43 3.06785 0.00045 0.00027 0.00604 0.00630 3.07416 D44 -1.04077 -0.00014 0.00028 -0.00298 -0.00269 -1.04346 D45 0.97844 0.00016 -0.00024 0.00233 0.00208 0.98052 D46 -1.21179 0.00019 -0.00059 0.00422 0.00362 -1.20817 D47 0.96278 -0.00041 -0.00058 -0.00480 -0.00537 0.95740 D48 2.98198 -0.00011 -0.00110 0.00051 -0.00060 2.98138 D49 1.67927 0.00004 0.00225 -0.00867 -0.00642 1.67285 D50 -0.46872 -0.00020 0.00144 -0.00982 -0.00839 -0.47711 D51 -2.51080 0.00011 0.00200 -0.00715 -0.00514 -2.51594 Item Value Threshold Converged? Maximum Force 0.004703 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.058988 0.001800 NO RMS Displacement 0.014137 0.001200 NO Predicted change in Energy=-1.241186D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.145629 -1.012147 -1.772407 2 6 0 2.334893 -1.024956 -0.696869 3 1 0 1.998181 -1.984875 -0.305968 4 1 0 3.409419 -0.951113 -0.536954 5 6 0 1.632475 0.143903 -0.011410 6 6 0 0.131339 0.180184 -0.332986 7 1 0 0.016791 0.272799 -1.418322 8 1 0 -0.274258 1.095109 0.099458 9 6 0 -0.679546 -1.019516 0.142159 10 1 0 -0.612608 -1.124959 1.225737 11 1 0 -0.285729 -1.942263 -0.289176 12 6 0 -2.143520 -0.951868 -0.244468 13 1 0 -2.285825 -0.778594 -1.309301 14 1 0 -2.673634 -1.852051 0.063003 15 6 0 1.892583 0.124703 1.487065 16 1 0 1.565600 -0.812781 1.934211 17 1 0 1.370029 0.947703 1.973065 18 1 0 2.959474 0.237286 1.673501 19 8 0 2.211727 1.368472 -0.465476 20 1 0 2.042590 1.458192 -1.404116 21 8 0 -2.817611 0.122674 0.453137 22 8 0 -2.883683 1.212813 -0.256924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092139 0.000000 3 H 1.765895 1.089781 0.000000 4 H 1.768399 1.088867 1.764542 0.000000 5 C 2.168153 1.526262 2.179954 2.152390 0.000000 6 C 2.747899 2.537799 2.858900 3.473793 1.535622 7 H 2.511655 2.752863 3.203174 3.712774 2.146263 8 H 3.714870 3.454922 3.848981 4.261633 2.133710 9 C 3.412804 3.129032 2.881485 4.145540 2.592791 10 H 4.075472 3.520537 3.146712 4.394770 2.860235 11 H 2.996096 2.806301 2.284369 3.833782 2.847586 12 C 4.553573 4.501799 4.269025 5.560636 3.938675 13 H 4.461704 4.667634 4.562291 5.749964 4.229491 14 H 5.224889 5.132917 4.688245 6.178606 4.746782 15 C 3.461303 2.507373 2.770638 2.748603 1.521004 16 H 3.757019 2.749438 2.565020 3.086334 2.169137 17 H 4.297805 3.457007 3.766773 3.750308 2.157108 18 H 3.754692 2.757175 3.127360 2.549677 2.146759 19 O 2.716576 2.407740 3.363923 2.611522 1.428734 20 H 2.499766 2.598397 3.614224 2.902575 1.958362 21 O 5.556493 5.402580 5.311295 6.396030 4.474318 22 O 5.704482 5.695147 5.836113 6.660639 4.647422 6 7 8 9 10 6 C 0.000000 7 H 1.095287 0.000000 8 H 1.090232 1.750589 0.000000 9 C 1.524001 2.142443 2.153537 0.000000 10 H 2.164827 3.056292 2.512308 1.090752 0.000000 11 H 2.163480 2.504593 3.062156 1.092064 1.752084 12 C 2.542511 2.746759 2.793303 1.515677 2.129590 13 H 2.777612 2.533644 3.088975 2.178282 3.057129 14 H 3.486354 3.734661 3.800538 2.162353 2.475569 15 C 2.533307 3.461473 2.749971 3.119913 2.811750 16 H 2.860641 3.849255 3.223576 2.880081 2.311706 17 H 2.727876 3.713254 2.497160 3.379782 2.963998 18 H 3.468083 4.268491 3.697364 4.143311 3.849153 19 O 2.399499 2.631760 2.563982 3.798838 4.129682 20 H 2.536435 2.347173 2.785741 3.992497 4.543004 21 O 3.052475 3.399814 2.745790 2.443897 2.648686 22 O 3.187862 3.262702 2.636278 3.162402 3.580677 11 12 13 14 15 11 H 0.000000 12 C 2.105770 0.000000 13 H 2.528866 1.088184 0.000000 14 H 2.415421 1.088985 1.784915 0.000000 15 C 3.488900 4.521873 5.108297 5.175505 0.000000 16 H 3.105897 4.303900 5.035376 4.748959 1.088914 17 H 4.026310 4.568462 5.207619 5.276190 1.089306 18 H 4.374229 5.579717 6.119010 6.220204 1.088894 19 O 4.150824 4.939737 5.054692 5.875186 2.336927 20 H 4.269339 4.967564 4.873128 5.945832 3.187416 21 O 3.350436 1.447650 2.049699 2.018037 4.822338 22 O 4.087164 2.287759 2.330371 3.088667 5.199827 16 17 18 19 20 16 H 0.000000 17 H 1.771740 0.000000 18 H 1.764509 1.766570 0.000000 19 O 3.306636 2.613807 2.532574 0.000000 20 H 4.065620 3.481133 3.435552 0.957968 0.000000 21 O 4.720297 4.530694 5.905687 5.262139 5.371644 22 O 5.357259 4.810114 6.230624 5.102051 5.064032 21 22 21 O 0.000000 22 O 1.302673 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 -2.134309 0.997334 -1.783690 2 6 0 -2.325359 1.021065 -0.708653 3 1 0 -1.987488 1.984143 -0.326626 4 1 0 -3.400291 0.950814 -0.549850 5 6 0 -1.626312 -0.142320 -0.010553 6 6 0 -0.124708 -0.184578 -0.329201 7 1 0 -0.008509 -0.288066 -1.413378 8 1 0 0.278426 -1.095971 0.112898 9 6 0 0.687646 1.018208 0.135519 10 1 0 0.619085 1.134417 1.217893 11 1 0 0.296305 1.937410 -0.305528 12 6 0 2.152139 0.944015 -0.247933 13 1 0 2.295909 0.760021 -1.310769 14 1 0 2.683439 1.846179 0.051584 15 6 0 -1.888906 -0.107913 1.487216 16 1 0 -1.560901 0.833304 1.925689 17 1 0 -1.368731 -0.927078 1.982164 18 1 0 -2.956321 -0.216654 1.672933 19 8 0 -2.207118 -1.370202 -0.453556 20 1 0 -2.036571 -1.469457 -1.390980 21 8 0 2.823018 -0.124885 0.461338 22 8 0 2.888220 -1.222070 -0.237869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9012506 0.7732578 0.7218000 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 488.6293007110 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 = 488.6143862814 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.66D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r060-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 0.000763 -0.000524 Ang= -0.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044457819 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000009382 -0.000036555 -0.000285631 2 6 -0.000218241 -0.000392424 -0.000077635 3 1 -0.000137553 -0.000362533 0.000044769 4 1 0.000243802 0.000059801 0.000098011 5 6 0.000489476 0.000814962 -0.000203101 6 6 -0.000056258 -0.000249460 0.000143450 7 1 0.000020368 0.000101538 -0.000315389 8 1 -0.000052197 0.000337100 0.000109348 9 6 0.000284122 0.000079446 -0.000057970 10 1 0.000146229 -0.000056022 0.000439519 11 1 0.000126619 -0.000332416 -0.000107072 12 6 -0.000336739 0.000957875 0.000399092 13 1 -0.000022624 -0.000096934 -0.000580888 14 1 -0.000138047 -0.000119480 0.000115330 15 6 -0.000266261 -0.000100647 0.000088598 16 1 -0.000220522 -0.000295106 0.000133160 17 1 -0.000078613 0.000201870 0.000213071 18 1 0.000263650 0.000045490 0.000016457 19 8 -0.000182149 -0.000109751 0.000447682 20 1 -0.000030152 0.000229618 -0.000589431 21 8 -0.000017904 -0.000191033 -0.000138125 22 8 0.000173610 -0.000485338 0.000106752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000957875 RMS 0.000280734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000685643 RMS 0.000210826 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.11D-04 DEPred=-1.24D-04 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 7.57D-02 DXNew= 5.3400D-01 2.2723D-01 Trust test= 8.96D-01 RLast= 7.57D-02 DXMaxT set to 3.18D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00288 0.00300 0.00361 0.00422 Eigenvalues --- 0.00851 0.01119 0.03172 0.03456 0.04109 Eigenvalues --- 0.04771 0.04821 0.04937 0.05406 0.05422 Eigenvalues --- 0.05526 0.05617 0.05716 0.06017 0.06816 Eigenvalues --- 0.08489 0.08828 0.11641 0.12313 0.12555 Eigenvalues --- 0.13795 0.15725 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16075 0.16260 0.16643 Eigenvalues --- 0.21695 0.21999 0.22878 0.26297 0.28654 Eigenvalues --- 0.28895 0.29318 0.29685 0.31344 0.33664 Eigenvalues --- 0.33907 0.34010 0.34137 0.34216 0.34247 Eigenvalues --- 0.34325 0.34328 0.34350 0.34358 0.34495 Eigenvalues --- 0.35263 0.38401 0.38792 0.53323 0.54834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.64209012D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91699 0.08301 Iteration 1 RMS(Cart)= 0.00628942 RMS(Int)= 0.00001936 Iteration 2 RMS(Cart)= 0.00002433 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06384 0.00028 0.00005 0.00063 0.00068 2.06452 R2 2.05939 0.00038 0.00013 0.00071 0.00083 2.06022 R3 2.05766 0.00026 0.00006 0.00055 0.00060 2.05826 R4 2.88422 0.00061 -0.00026 0.00248 0.00222 2.88644 R5 2.90191 -0.00015 -0.00049 0.00058 0.00009 2.90199 R6 2.87428 0.00040 -0.00023 0.00172 0.00149 2.87577 R7 2.69992 0.00006 0.00029 -0.00053 -0.00024 2.69968 R8 2.06979 0.00032 0.00006 0.00073 0.00078 2.07057 R9 2.06024 0.00035 0.00008 0.00072 0.00080 2.06104 R10 2.87994 0.00013 -0.00027 0.00099 0.00072 2.88067 R11 2.06122 0.00045 0.00010 0.00097 0.00107 2.06229 R12 2.06370 0.00037 0.00013 0.00068 0.00081 2.06452 R13 2.86421 0.00036 -0.00026 0.00165 0.00139 2.86560 R14 2.05637 0.00056 0.00005 0.00134 0.00139 2.05776 R15 2.05788 0.00020 0.00001 0.00050 0.00050 2.05839 R16 2.73566 -0.00059 0.00029 -0.00213 -0.00184 2.73382 R17 2.05775 0.00037 0.00012 0.00072 0.00084 2.05859 R18 2.05849 0.00029 0.00005 0.00064 0.00069 2.05918 R19 2.05771 0.00027 0.00006 0.00057 0.00062 2.05833 R20 1.81030 0.00060 0.00013 0.00071 0.00084 1.81113 R21 2.46169 -0.00047 0.00063 -0.00215 -0.00152 2.46017 A1 1.88602 -0.00008 0.00003 -0.00041 -0.00038 1.88564 A2 1.89110 0.00000 0.00009 -0.00029 -0.00020 1.89090 A3 1.93216 0.00009 -0.00007 0.00069 0.00062 1.93277 A4 1.88805 0.00002 0.00019 -0.00030 -0.00011 1.88794 A5 1.95119 0.00009 -0.00018 0.00095 0.00077 1.95195 A6 1.91375 -0.00013 -0.00005 -0.00069 -0.00074 1.91301 A7 1.95404 -0.00013 -0.00022 -0.00160 -0.00182 1.95222 A8 1.93273 0.00009 0.00011 -0.00063 -0.00052 1.93221 A9 1.90400 0.00012 0.00025 0.00222 0.00248 1.90648 A10 1.95387 -0.00020 -0.00022 -0.00240 -0.00263 1.95125 A11 1.88549 0.00006 0.00004 0.00094 0.00098 1.88647 A12 1.82822 0.00008 0.00007 0.00189 0.00196 1.83018 A13 1.88782 0.00016 0.00008 0.00020 0.00028 1.88810 A14 1.87595 0.00016 0.00014 -0.00028 -0.00014 1.87581 A15 2.02221 -0.00069 -0.00081 -0.00125 -0.00206 2.02015 A16 1.85791 -0.00012 0.00032 -0.00049 -0.00017 1.85774 A17 1.89638 0.00027 0.00025 0.00102 0.00127 1.89765 A18 1.91666 0.00024 0.00011 0.00081 0.00092 1.91758 A19 1.93175 -0.00008 0.00001 -0.00056 -0.00055 1.93120 A20 1.92851 0.00003 0.00018 -0.00026 -0.00009 1.92843 A21 1.98151 0.00001 -0.00047 0.00122 0.00075 1.98226 A22 1.86352 -0.00002 0.00010 -0.00074 -0.00064 1.86288 A23 1.89336 0.00009 0.00013 0.00063 0.00075 1.89411 A24 1.86009 -0.00003 0.00009 -0.00038 -0.00029 1.85980 A25 1.96387 -0.00010 0.00017 -0.00055 -0.00039 1.96348 A26 1.94043 0.00001 0.00022 -0.00090 -0.00068 1.93975 A27 1.93903 0.00012 -0.00051 0.00180 0.00129 1.94032 A28 1.92224 -0.00001 0.00034 -0.00127 -0.00093 1.92131 A29 1.86759 0.00011 -0.00008 0.00188 0.00180 1.86939 A30 1.82435 -0.00013 -0.00017 -0.00087 -0.00105 1.82330 A31 1.94343 -0.00008 -0.00020 -0.00001 -0.00021 1.94322 A32 1.92621 0.00015 -0.00010 0.00104 0.00095 1.92715 A33 1.91233 -0.00005 -0.00006 -0.00009 -0.00015 1.91218 A34 1.89991 -0.00005 0.00006 -0.00053 -0.00047 1.89944 A35 1.88906 0.00007 0.00022 0.00001 0.00023 1.88929 A36 1.89180 -0.00005 0.00009 -0.00045 -0.00036 1.89143 A37 1.89662 0.00034 -0.00056 0.00317 0.00261 1.89923 A38 1.96288 -0.00056 -0.00132 0.00090 -0.00042 1.96246 D1 0.94508 0.00016 0.00138 0.00869 0.01008 0.95516 D2 3.13901 -0.00013 0.00101 0.00384 0.00485 -3.13932 D3 -1.14091 0.00009 0.00130 0.00706 0.00836 -1.13255 D4 -1.15868 0.00015 0.00151 0.00811 0.00962 -1.14906 D5 1.03526 -0.00015 0.00114 0.00325 0.00439 1.03965 D6 3.03852 0.00007 0.00143 0.00647 0.00790 3.04642 D7 3.03067 0.00015 0.00142 0.00833 0.00975 3.04041 D8 -1.05859 -0.00015 0.00105 0.00347 0.00452 -1.05406 D9 0.94468 0.00007 0.00134 0.00669 0.00803 0.95271 D10 -1.03656 -0.00007 0.00016 0.00163 0.00180 -1.03476 D11 -3.03620 -0.00009 -0.00032 0.00224 0.00193 -3.03427 D12 1.09658 -0.00006 -0.00001 0.00226 0.00226 1.09883 D13 3.06433 0.00007 0.00036 0.00556 0.00592 3.07025 D14 1.06470 0.00005 -0.00013 0.00617 0.00605 1.07074 D15 -1.08572 0.00008 0.00018 0.00620 0.00638 -1.07934 D16 1.06027 0.00005 0.00037 0.00403 0.00440 1.06467 D17 -0.93936 0.00002 -0.00011 0.00464 0.00453 -0.93484 D18 -3.08978 0.00005 0.00020 0.00466 0.00486 -3.08492 D19 -1.00680 0.00013 -0.00082 -0.00138 -0.00220 -1.00900 D20 -3.11888 0.00015 -0.00069 -0.00141 -0.00210 -3.12099 D21 1.08243 0.00014 -0.00071 -0.00143 -0.00215 1.08029 D22 1.18723 -0.00012 -0.00119 -0.00578 -0.00697 1.18025 D23 -0.92486 -0.00011 -0.00107 -0.00581 -0.00687 -0.93173 D24 -3.00673 -0.00011 -0.00108 -0.00583 -0.00692 -3.01365 D25 -3.05709 -0.00011 -0.00122 -0.00475 -0.00597 -3.06305 D26 1.11402 -0.00009 -0.00109 -0.00478 -0.00587 1.10815 D27 -0.96785 -0.00009 -0.00111 -0.00481 -0.00591 -0.97377 D28 1.11789 -0.00007 -0.00009 0.00030 0.00021 1.11810 D29 -1.01009 -0.00003 0.00000 0.00033 0.00034 -1.00975 D30 -3.09546 0.00013 0.00021 0.00167 0.00188 -3.09358 D31 1.04246 -0.00005 -0.00075 0.00218 0.00144 1.04389 D32 -1.01807 0.00001 -0.00099 0.00361 0.00263 -1.01545 D33 -3.10666 0.00002 -0.00091 0.00346 0.00255 -3.10411 D34 -3.11213 -0.00011 -0.00102 0.00237 0.00136 -3.11078 D35 1.11052 -0.00005 -0.00126 0.00380 0.00255 1.11307 D36 -0.97806 -0.00004 -0.00118 0.00365 0.00247 -0.97559 D37 -1.08646 0.00004 -0.00043 0.00282 0.00239 -1.08408 D38 3.13619 0.00010 -0.00067 0.00425 0.00358 3.13977 D39 1.04761 0.00011 -0.00059 0.00409 0.00350 1.05110 D40 0.91896 0.00010 -0.00031 0.00334 0.00303 0.92199 D41 3.08453 0.00003 0.00044 0.00057 0.00101 3.08553 D42 -1.17468 -0.00006 0.00004 0.00005 0.00009 -1.17459 D43 3.07416 0.00007 -0.00052 0.00392 0.00340 3.07756 D44 -1.04346 0.00000 0.00022 0.00115 0.00137 -1.04208 D45 0.98052 -0.00008 -0.00017 0.00063 0.00046 0.98098 D46 -1.20817 0.00007 -0.00030 0.00317 0.00287 -1.20529 D47 0.95740 0.00000 0.00045 0.00040 0.00085 0.95825 D48 2.98138 -0.00008 0.00005 -0.00012 -0.00007 2.98132 D49 1.67285 -0.00003 0.00053 -0.00393 -0.00339 1.66946 D50 -0.47711 -0.00005 0.00070 -0.00560 -0.00490 -0.48201 D51 -2.51594 -0.00003 0.00043 -0.00457 -0.00415 -2.52009 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.019266 0.001800 NO RMS Displacement 0.006294 0.001200 NO Predicted change in Energy=-1.235660D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.150824 -1.006417 -1.777157 2 6 0 2.332998 -1.024812 -0.700114 3 1 0 1.988392 -1.985080 -0.315774 4 1 0 3.407202 -0.957790 -0.533019 5 6 0 1.633349 0.146331 -0.013108 6 6 0 0.132036 0.183223 -0.334002 7 1 0 0.016662 0.273652 -1.419853 8 1 0 -0.272544 1.099878 0.096802 9 6 0 -0.677353 -1.016045 0.145988 10 1 0 -0.609517 -1.116954 1.230509 11 1 0 -0.281535 -1.940316 -0.281324 12 6 0 -2.142118 -0.953409 -0.241364 13 1 0 -2.284313 -0.788089 -1.308228 14 1 0 -2.669967 -1.853465 0.071278 15 6 0 1.890214 0.121824 1.486647 16 1 0 1.555953 -0.815033 1.930796 17 1 0 1.372100 0.946958 1.974597 18 1 0 2.957754 0.227090 1.675548 19 8 0 2.213556 1.371376 -0.464263 20 1 0 2.045377 1.465808 -1.403065 21 8 0 -2.819875 0.121591 0.449928 22 8 0 -2.884877 1.208395 -0.263861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092497 0.000000 3 H 1.766297 1.090222 0.000000 4 H 1.768822 1.089186 1.765090 0.000000 5 C 2.169903 1.527437 2.181874 2.153125 0.000000 6 C 2.751989 2.537247 2.854458 3.473936 1.535667 7 H 2.514138 2.751263 3.195087 3.714658 2.146816 8 H 3.717649 3.455175 3.846949 4.262769 2.133954 9 C 3.420112 3.127008 2.873752 4.141018 2.591481 10 H 4.083841 3.520538 3.145436 4.389692 2.858832 11 H 3.004340 2.801663 2.270630 3.825636 2.844788 12 C 4.559695 4.499135 4.258051 5.556981 3.938995 13 H 4.465199 4.663197 4.546841 5.746572 4.230668 14 H 5.232039 5.129461 4.676264 6.172471 4.746033 15 C 3.463129 2.508536 2.774420 2.746975 1.521790 16 H 3.760242 2.751271 2.569648 3.085108 2.170017 17 H 4.300900 3.459087 3.771268 3.749379 2.158756 18 H 3.754177 2.757054 3.130291 2.546314 2.147587 19 O 2.716896 2.410728 3.367276 2.618116 1.428607 20 H 2.502590 2.603854 3.618574 2.912966 1.960298 21 O 5.562388 5.402679 5.305073 6.395916 4.477300 22 O 5.705588 5.692429 5.826640 6.659959 4.648142 6 7 8 9 10 6 C 0.000000 7 H 1.095700 0.000000 8 H 1.090657 1.751151 0.000000 9 C 1.524384 2.144023 2.154860 0.000000 10 H 2.165193 3.057827 2.512606 1.091316 0.000000 11 H 2.164079 2.507354 3.063632 1.092495 1.752466 12 C 2.544071 2.748608 2.797437 1.516411 2.131203 13 H 2.780523 2.536581 3.096086 2.179227 3.059131 14 H 3.487632 3.737121 3.804015 2.162722 2.476231 15 C 2.531743 3.461356 2.750596 3.111994 2.801577 16 H 2.855410 3.844671 3.220841 2.865937 2.295826 17 H 2.729593 3.716563 2.500870 3.376010 2.956383 18 H 3.467693 4.270093 3.699868 4.135086 3.837960 19 O 2.400292 2.635241 2.563045 3.798624 4.127200 20 H 2.539447 2.353126 2.785007 3.996551 4.544760 21 O 3.054853 3.400757 2.751480 2.444790 2.651223 22 O 3.187109 3.260213 2.639344 3.160581 3.580175 11 12 13 14 15 11 H 0.000000 12 C 2.106502 0.000000 13 H 2.528494 1.088921 0.000000 14 H 2.415880 1.089252 1.785160 0.000000 15 C 3.477734 4.516841 5.105482 5.167232 0.000000 16 H 3.088057 4.291056 5.023907 4.732287 1.089358 17 H 4.019955 4.568546 5.211208 5.272883 1.089671 18 H 4.361192 5.574660 6.116598 6.210767 1.089223 19 O 4.150453 4.942288 5.060276 5.876666 2.339227 20 H 4.274870 4.973659 4.882137 5.951952 3.190737 21 O 3.351024 1.446674 2.050722 2.016605 4.822834 22 O 4.085594 2.285956 2.331808 3.087635 5.200616 16 17 18 19 20 16 H 0.000000 17 H 1.772098 0.000000 18 H 1.765282 1.766901 0.000000 19 O 3.308948 2.614617 2.538112 0.000000 20 H 4.068956 3.482975 3.441615 0.958411 0.000000 21 O 4.713608 4.536353 5.907137 5.266226 5.376912 22 O 5.350864 4.816730 6.233827 5.104972 5.066701 21 22 21 O 0.000000 22 O 1.301868 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 -2.138664 0.981467 -1.794303 2 6 0 -2.322750 1.017913 -0.718045 3 1 0 -1.976365 1.983445 -0.348792 4 1 0 -3.397426 0.956371 -0.551879 5 6 0 -1.627381 -0.143639 -0.010710 6 6 0 -0.125587 -0.189600 -0.328163 7 1 0 -0.008471 -0.298042 -1.412176 8 1 0 0.275839 -1.100128 0.118300 9 6 0 0.686023 1.015276 0.133692 10 1 0 0.616474 1.134054 1.216293 11 1 0 0.293373 1.933454 -0.309388 12 6 0 2.151324 0.942584 -0.249858 13 1 0 2.295033 0.759501 -1.313614 14 1 0 2.680926 1.846274 0.049033 15 6 0 -1.886911 -0.093989 1.487964 16 1 0 -1.551040 0.849140 1.917382 17 1 0 -1.371819 -0.912365 1.990283 18 1 0 -2.955062 -0.193430 1.676570 19 8 0 -2.209929 -1.374402 -0.442886 20 1 0 -2.040286 -1.484581 -1.379707 21 8 0 2.825042 -0.122712 0.460153 22 8 0 2.888535 -1.221189 -0.235677 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9012247 0.7731312 0.7217736 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 488.5931971293 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 = 488.5782785200 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.67D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r060-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003055 -0.000127 0.000139 Ang= 0.35 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044468813 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000019017 0.000039592 -0.000019820 2 6 0.000037127 0.000045024 0.000008498 3 1 -0.000014214 0.000006474 0.000035468 4 1 0.000088025 -0.000000348 -0.000002118 5 6 0.000029652 0.000196335 -0.000108597 6 6 -0.000169506 -0.000075240 -0.000045896 7 1 -0.000019093 0.000015313 -0.000046858 8 1 -0.000035672 0.000053628 0.000044447 9 6 0.000042577 0.000084026 -0.000032623 10 1 -0.000033213 0.000014885 0.000024159 11 1 -0.000046505 -0.000060831 -0.000035688 12 6 -0.000035666 0.000239495 0.000093513 13 1 0.000017428 -0.000011067 -0.000077547 14 1 0.000003142 -0.000061764 0.000038581 15 6 0.000109754 0.000048003 -0.000066459 16 1 0.000003169 -0.000029773 -0.000045510 17 1 -0.000029170 0.000043627 -0.000006483 18 1 0.000074394 0.000021996 0.000038412 19 8 -0.000018655 -0.000321066 0.000345941 20 1 -0.000074455 -0.000077222 -0.000104148 21 8 0.000012632 -0.000495051 0.000237456 22 8 0.000077266 0.000323962 -0.000274726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495051 RMS 0.000121562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000455357 RMS 0.000081638 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.10D-05 DEPred=-1.24D-05 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-02 DXNew= 5.3400D-01 1.0485D-01 Trust test= 8.90D-01 RLast= 3.50D-02 DXMaxT set to 3.18D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00228 0.00284 0.00297 0.00368 0.00418 Eigenvalues --- 0.00806 0.01119 0.03178 0.03454 0.04399 Eigenvalues --- 0.04820 0.04829 0.04970 0.05390 0.05418 Eigenvalues --- 0.05524 0.05618 0.05714 0.06033 0.07021 Eigenvalues --- 0.08544 0.08832 0.11617 0.12266 0.12544 Eigenvalues --- 0.13758 0.15904 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16063 0.16228 0.16590 0.16726 Eigenvalues --- 0.21897 0.22125 0.23429 0.26148 0.27821 Eigenvalues --- 0.29052 0.29385 0.29891 0.30216 0.33591 Eigenvalues --- 0.33862 0.33932 0.34086 0.34148 0.34243 Eigenvalues --- 0.34264 0.34328 0.34335 0.34357 0.34408 Eigenvalues --- 0.34781 0.37784 0.40109 0.53501 0.58197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.30586328D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88999 0.10040 0.00962 Iteration 1 RMS(Cart)= 0.00293168 RMS(Int)= 0.00000516 Iteration 2 RMS(Cart)= 0.00000603 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06452 0.00002 -0.00007 0.00022 0.00015 2.06467 R2 2.06022 0.00001 -0.00008 0.00021 0.00013 2.06036 R3 2.05826 0.00009 -0.00006 0.00036 0.00030 2.05857 R4 2.88644 -0.00004 -0.00027 0.00047 0.00019 2.88663 R5 2.90199 0.00020 -0.00007 0.00074 0.00068 2.90267 R6 2.87577 -0.00005 -0.00019 0.00025 0.00006 2.87582 R7 2.69968 -0.00046 0.00006 -0.00113 -0.00107 2.69861 R8 2.07057 0.00005 -0.00008 0.00031 0.00023 2.07081 R9 2.06104 0.00008 -0.00008 0.00038 0.00030 2.06134 R10 2.88067 -0.00005 -0.00011 0.00006 -0.00005 2.88062 R11 2.06229 0.00002 -0.00011 0.00030 0.00019 2.06248 R12 2.06452 0.00005 -0.00007 0.00031 0.00023 2.06475 R13 2.86560 -0.00008 -0.00018 0.00016 -0.00002 2.86558 R14 2.05776 0.00007 -0.00015 0.00052 0.00037 2.05813 R15 2.05839 0.00006 -0.00005 0.00028 0.00023 2.05861 R16 2.73382 -0.00019 0.00024 -0.00094 -0.00070 2.73312 R17 2.05859 0.00001 -0.00008 0.00020 0.00012 2.05871 R18 2.05918 0.00004 -0.00007 0.00028 0.00021 2.05939 R19 2.05833 0.00008 -0.00006 0.00035 0.00029 2.05862 R20 1.81113 0.00011 -0.00008 0.00036 0.00029 1.81142 R21 2.46017 0.00042 0.00024 0.00015 0.00039 2.46057 A1 1.88564 0.00005 0.00005 0.00014 0.00018 1.88582 A2 1.89090 0.00001 0.00003 -0.00004 0.00000 1.89089 A3 1.93277 -0.00006 -0.00008 -0.00017 -0.00025 1.93253 A4 1.88794 0.00001 0.00003 0.00004 0.00007 1.88801 A5 1.95195 -0.00004 -0.00011 0.00000 -0.00010 1.95185 A6 1.91301 0.00003 0.00008 0.00004 0.00011 1.91312 A7 1.95222 0.00002 0.00017 0.00015 0.00032 1.95254 A8 1.93221 -0.00003 0.00007 -0.00015 -0.00008 1.93213 A9 1.90648 -0.00002 -0.00024 -0.00011 -0.00036 1.90612 A10 1.95125 0.00008 0.00026 0.00032 0.00059 1.95183 A11 1.88647 -0.00001 -0.00010 0.00010 -0.00001 1.88646 A12 1.83018 -0.00005 -0.00021 -0.00033 -0.00054 1.82964 A13 1.88810 -0.00004 -0.00002 0.00002 0.00000 1.88810 A14 1.87581 -0.00003 0.00003 -0.00016 -0.00012 1.87568 A15 2.02015 0.00013 0.00013 0.00021 0.00035 2.02050 A16 1.85774 0.00002 0.00006 -0.00021 -0.00015 1.85759 A17 1.89765 -0.00003 -0.00011 0.00021 0.00010 1.89775 A18 1.91758 -0.00005 -0.00009 -0.00013 -0.00021 1.91737 A19 1.93120 0.00002 0.00006 -0.00005 0.00002 1.93122 A20 1.92843 0.00008 0.00003 0.00056 0.00059 1.92902 A21 1.98226 -0.00010 -0.00014 -0.00027 -0.00041 1.98185 A22 1.86288 0.00000 0.00008 0.00016 0.00024 1.86312 A23 1.89411 0.00003 -0.00007 0.00007 0.00000 1.89412 A24 1.85980 -0.00002 0.00004 -0.00046 -0.00042 1.85938 A25 1.96348 -0.00004 0.00006 -0.00052 -0.00045 1.96303 A26 1.93975 0.00000 0.00010 -0.00018 -0.00008 1.93967 A27 1.94032 -0.00003 -0.00020 0.00026 0.00006 1.94038 A28 1.92131 0.00002 0.00014 -0.00016 -0.00002 1.92129 A29 1.86939 0.00003 -0.00021 0.00055 0.00034 1.86973 A30 1.82330 0.00003 0.00009 0.00012 0.00022 1.82352 A31 1.94322 -0.00007 0.00000 -0.00043 -0.00043 1.94279 A32 1.92715 -0.00004 -0.00012 0.00004 -0.00008 1.92707 A33 1.91218 0.00005 0.00001 0.00030 0.00031 1.91249 A34 1.89944 0.00005 0.00006 0.00009 0.00015 1.89958 A35 1.88929 0.00001 0.00000 0.00009 0.00009 1.88939 A36 1.89143 0.00000 0.00005 -0.00009 -0.00004 1.89140 A37 1.89923 -0.00019 -0.00035 -0.00031 -0.00066 1.89857 A38 1.96246 -0.00023 -0.00011 -0.00070 -0.00080 1.96165 D1 0.95516 -0.00004 -0.00095 0.00057 -0.00038 0.95477 D2 -3.13932 0.00006 -0.00042 0.00098 0.00057 -3.13876 D3 -1.13255 -0.00003 -0.00077 0.00043 -0.00034 -1.13289 D4 -1.14906 -0.00003 -0.00088 0.00051 -0.00037 -1.14943 D5 1.03965 0.00006 -0.00035 0.00093 0.00057 1.04022 D6 3.04642 -0.00003 -0.00070 0.00037 -0.00033 3.04609 D7 3.04041 -0.00004 -0.00091 0.00044 -0.00047 3.03995 D8 -1.05406 0.00005 -0.00038 0.00086 0.00048 -1.05359 D9 0.95271 -0.00003 -0.00073 0.00030 -0.00043 0.95228 D10 -1.03476 0.00001 -0.00018 0.00118 0.00100 -1.03376 D11 -3.03427 0.00002 -0.00025 0.00148 0.00124 -3.03303 D12 1.09883 0.00002 -0.00025 0.00162 0.00137 1.10020 D13 3.07025 -0.00003 -0.00061 0.00102 0.00041 3.07066 D14 1.07074 -0.00001 -0.00068 0.00133 0.00065 1.07139 D15 -1.07934 -0.00001 -0.00068 0.00146 0.00078 -1.07856 D16 1.06467 -0.00001 -0.00044 0.00119 0.00075 1.06542 D17 -0.93484 0.00000 -0.00051 0.00150 0.00099 -0.93385 D18 -3.08492 0.00001 -0.00051 0.00163 0.00112 -3.08380 D19 -1.00900 -0.00004 0.00015 0.00056 0.00071 -1.00829 D20 -3.12099 -0.00003 0.00015 0.00071 0.00086 -3.12012 D21 1.08029 -0.00004 0.00015 0.00060 0.00076 1.08104 D22 1.18025 0.00002 0.00063 0.00088 0.00151 1.18176 D23 -0.93173 0.00003 0.00063 0.00103 0.00166 -0.93007 D24 -3.01365 0.00003 0.00064 0.00092 0.00156 -3.01209 D25 -3.06305 0.00003 0.00052 0.00096 0.00148 -3.06158 D26 1.10815 0.00004 0.00052 0.00111 0.00163 1.10978 D27 -0.97377 0.00003 0.00052 0.00100 0.00153 -0.97224 D28 1.11810 0.00003 -0.00003 0.00066 0.00063 1.11873 D29 -1.00975 0.00002 -0.00004 0.00049 0.00046 -1.00929 D30 -3.09358 -0.00004 -0.00018 0.00025 0.00006 -3.09352 D31 1.04389 0.00003 -0.00024 0.00288 0.00263 1.04653 D32 -1.01545 -0.00003 -0.00040 0.00236 0.00196 -1.01349 D33 -3.10411 0.00001 -0.00039 0.00274 0.00235 -3.10176 D34 -3.11078 0.00005 -0.00027 0.00322 0.00296 -3.10782 D35 1.11307 -0.00001 -0.00043 0.00270 0.00228 1.11535 D36 -0.97559 0.00003 -0.00041 0.00309 0.00268 -0.97292 D37 -1.08408 0.00002 -0.00031 0.00303 0.00271 -1.08136 D38 3.13977 -0.00004 -0.00047 0.00251 0.00204 -3.14138 D39 1.05110 0.00000 -0.00045 0.00289 0.00244 1.05354 D40 0.92199 0.00002 -0.00037 0.00265 0.00228 0.92426 D41 3.08553 0.00001 -0.00006 0.00192 0.00186 3.08739 D42 -1.17459 0.00003 0.00000 0.00212 0.00211 -1.17248 D43 3.07756 0.00000 -0.00043 0.00245 0.00202 3.07957 D44 -1.04208 -0.00001 -0.00013 0.00172 0.00160 -1.04049 D45 0.98098 0.00001 -0.00007 0.00192 0.00185 0.98283 D46 -1.20529 0.00000 -0.00035 0.00244 0.00208 -1.20321 D47 0.95825 -0.00001 -0.00004 0.00170 0.00166 0.95992 D48 2.98132 0.00001 0.00001 0.00190 0.00192 2.98323 D49 1.66946 -0.00006 0.00043 -0.00578 -0.00535 1.66411 D50 -0.48201 -0.00001 0.00062 -0.00567 -0.00505 -0.48706 D51 -2.52009 -0.00006 0.00051 -0.00579 -0.00529 -2.52537 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.012895 0.001800 NO RMS Displacement 0.002930 0.001200 NO Predicted change in Energy=-1.659220D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.149618 -1.004351 -1.778310 2 6 0 2.332870 -1.023871 -0.701389 3 1 0 1.989175 -1.984762 -0.317592 4 1 0 3.407349 -0.956282 -0.535244 5 6 0 1.632912 0.146189 -0.012628 6 6 0 0.131004 0.183042 -0.332455 7 1 0 0.014789 0.273709 -1.418320 8 1 0 -0.273210 1.099858 0.098754 9 6 0 -0.678442 -1.015921 0.148120 10 1 0 -0.612150 -1.115208 1.232988 11 1 0 -0.282343 -1.940990 -0.277517 12 6 0 -2.142639 -0.953904 -0.241425 13 1 0 -2.282846 -0.792160 -1.309299 14 1 0 -2.671245 -1.852934 0.073302 15 6 0 1.891782 0.120778 1.486797 16 1 0 1.559495 -0.817231 1.930156 17 1 0 1.372730 0.944635 1.976150 18 1 0 2.959481 0.227696 1.674763 19 8 0 2.212261 1.371318 -0.462874 20 1 0 2.042673 1.466257 -1.401525 21 8 0 -2.820747 0.123372 0.445190 22 8 0 -2.878199 1.209478 -0.270684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092576 0.000000 3 H 1.766535 1.090293 0.000000 4 H 1.769014 1.089347 1.765322 0.000000 5 C 2.169875 1.527538 2.181944 2.153415 0.000000 6 C 2.752308 2.537906 2.855240 3.474711 1.536025 7 H 2.514065 2.751582 3.195387 3.715127 2.147220 8 H 3.717682 3.455735 3.847936 4.263353 2.134290 9 C 3.421870 3.128855 2.876060 4.142974 2.592045 10 H 4.087489 3.524670 3.150764 4.394118 2.860592 11 H 3.007343 2.803590 2.272294 3.827519 2.845116 12 C 4.559390 4.499627 4.259150 5.557760 3.939205 13 H 4.462256 4.661339 4.544881 5.744946 4.230250 14 H 5.233477 5.131146 4.678642 6.174432 4.746540 15 C 3.463137 2.508572 2.774636 2.746935 1.521819 16 H 3.759784 2.750606 2.569071 3.084169 2.169787 17 H 4.300938 3.459205 3.771289 3.749701 2.158807 18 H 3.754667 2.757745 3.131444 2.546865 2.147956 19 O 2.716265 2.410055 3.366623 2.617479 1.428043 20 H 2.501461 2.602910 3.617638 2.912298 1.959469 21 O 5.560597 5.402831 5.306733 6.396568 4.477186 22 O 5.696746 5.685824 5.822087 6.653466 4.641906 6 7 8 9 10 6 C 0.000000 7 H 1.095824 0.000000 8 H 1.090817 1.751280 0.000000 9 C 1.524359 2.144167 2.154802 0.000000 10 H 2.165258 3.058035 2.511550 1.091417 0.000000 11 H 2.164575 2.508906 3.064052 1.092617 1.752801 12 C 2.543696 2.747110 2.797932 1.516398 2.131269 13 H 2.780632 2.535170 3.098545 2.179048 3.059217 14 H 3.487469 3.736619 3.803971 2.162741 2.475678 15 C 2.532566 3.462109 2.751809 3.112908 2.803883 16 H 2.856666 3.845590 3.223053 2.867663 2.300191 17 H 2.729755 3.717065 2.501565 3.375319 2.955502 18 H 3.468601 4.270889 3.700643 4.136630 3.841237 19 O 2.400133 2.635623 2.562554 3.798472 4.127476 20 H 2.538509 2.352609 2.783595 3.995883 4.544525 21 O 3.053053 3.396401 2.750179 2.444527 2.651907 22 O 3.180045 3.249940 2.633337 3.157012 3.577733 11 12 13 14 15 11 H 0.000000 12 C 2.106262 0.000000 13 H 2.527131 1.089117 0.000000 14 H 2.416129 1.089372 1.785408 0.000000 15 C 3.477141 4.518655 5.106772 5.168629 0.000000 16 H 3.086912 4.294210 5.025762 4.734950 1.089423 17 H 4.018098 4.569454 5.212856 5.272661 1.089781 18 H 4.361653 5.576700 6.117738 6.212791 1.089377 19 O 4.150758 4.941746 5.059946 5.876386 2.338326 20 H 4.275328 4.971906 4.880478 5.950896 3.189903 21 O 3.350730 1.446304 2.050797 2.016540 4.826270 22 O 4.082151 2.285197 2.332321 3.088612 5.198723 16 17 18 19 20 16 H 0.000000 17 H 1.772334 0.000000 18 H 1.765519 1.767092 0.000000 19 O 3.307936 2.614518 2.536867 0.000000 20 H 4.067908 3.482758 3.440656 0.958562 0.000000 21 O 4.719786 4.539114 5.910479 5.264325 5.372761 22 O 5.352044 4.815475 6.231144 5.096656 5.055662 21 22 21 O 0.000000 22 O 1.302077 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 -2.135358 0.974009 -1.799813 2 6 0 -2.321572 1.014965 -0.724002 3 1 0 -1.976432 1.982261 -0.358003 4 1 0 -3.396686 0.953385 -0.559637 5 6 0 -1.626619 -0.143257 -0.010606 6 6 0 -0.123923 -0.190190 -0.325373 7 1 0 -0.004907 -0.302281 -1.408933 8 1 0 0.276675 -1.099471 0.124749 9 6 0 0.687319 1.015820 0.134079 10 1 0 0.618251 1.136381 1.216615 11 1 0 0.294843 1.933440 -0.310610 12 6 0 2.152433 0.942467 -0.250011 13 1 0 2.295203 0.759601 -1.314131 14 1 0 2.682513 1.846093 0.048663 15 6 0 -1.889618 -0.087990 1.487296 16 1 0 -1.556112 0.857617 1.913259 17 1 0 -1.374101 -0.903494 1.994069 18 1 0 -2.958115 -0.188484 1.674263 19 8 0 -2.207918 -1.375428 -0.438570 20 1 0 -2.035953 -1.489061 -1.374709 21 8 0 2.825786 -0.122975 0.459372 22 8 0 2.882390 -1.222958 -0.235061 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9008394 0.7737612 0.7222817 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 488.6542396650 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 = 488.6393203754 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.67D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r060-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001361 0.000168 0.000153 Ang= 0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044470763 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004613 0.000016046 0.000027083 2 6 -0.000005900 -0.000000989 0.000018569 3 1 -0.000003310 0.000027574 -0.000003280 4 1 -0.000025558 0.000004371 -0.000004384 5 6 0.000019317 0.000035922 0.000007425 6 6 -0.000007931 -0.000044802 -0.000001436 7 1 0.000010549 0.000001429 0.000031845 8 1 0.000020226 -0.000035613 -0.000001357 9 6 0.000066835 0.000023477 -0.000002739 10 1 -0.000001675 0.000012398 -0.000035620 11 1 -0.000010388 0.000021403 -0.000000299 12 6 -0.000017935 0.000051706 -0.000007532 13 1 0.000004141 -0.000022265 0.000048259 14 1 0.000021332 0.000014350 0.000018588 15 6 -0.000003006 -0.000037519 0.000005703 16 1 0.000004393 0.000010863 -0.000010043 17 1 0.000004198 -0.000013773 -0.000025245 18 1 -0.000030446 0.000002153 -0.000020413 19 8 0.000001267 -0.000026453 -0.000041195 20 1 -0.000005678 -0.000006671 0.000029800 21 8 -0.000053260 -0.000295465 0.000115721 22 8 0.000017443 0.000261857 -0.000149451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295465 RMS 0.000058434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299534 RMS 0.000035847 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.95D-06 DEPred=-1.66D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 5.3400D-01 4.2940D-02 Trust test= 1.17D+00 RLast= 1.43D-02 DXMaxT set to 3.18D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00212 0.00258 0.00292 0.00365 0.00406 Eigenvalues --- 0.00647 0.01117 0.03170 0.03461 0.04420 Eigenvalues --- 0.04811 0.04854 0.04988 0.05395 0.05412 Eigenvalues --- 0.05527 0.05616 0.05715 0.06124 0.07059 Eigenvalues --- 0.08575 0.08847 0.11606 0.12224 0.12539 Eigenvalues --- 0.13764 0.15925 0.15998 0.16000 0.16000 Eigenvalues --- 0.16057 0.16061 0.16197 0.16573 0.16666 Eigenvalues --- 0.21603 0.22223 0.23525 0.26561 0.28722 Eigenvalues --- 0.29081 0.29507 0.29868 0.32439 0.33692 Eigenvalues --- 0.33904 0.34013 0.34145 0.34235 0.34254 Eigenvalues --- 0.34323 0.34330 0.34354 0.34398 0.34684 Eigenvalues --- 0.36800 0.37586 0.42080 0.52010 0.57276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.52710714D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23874 -0.21374 -0.02773 0.00273 Iteration 1 RMS(Cart)= 0.00298849 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000640 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06467 -0.00003 0.00005 -0.00006 -0.00001 2.06466 R2 2.06036 -0.00002 0.00006 -0.00007 -0.00001 2.06035 R3 2.05857 -0.00003 0.00009 -0.00005 0.00004 2.05861 R4 2.88663 -0.00007 0.00009 -0.00017 -0.00008 2.88655 R5 2.90267 -0.00005 0.00015 -0.00009 0.00006 2.90272 R6 2.87582 -0.00005 0.00004 -0.00012 -0.00008 2.87575 R7 2.69861 -0.00003 -0.00025 -0.00022 -0.00047 2.69814 R8 2.07081 -0.00003 0.00008 -0.00008 0.00000 2.07081 R9 2.06134 -0.00004 0.00009 -0.00009 0.00000 2.06134 R10 2.88062 -0.00007 0.00000 -0.00023 -0.00023 2.88039 R11 2.06248 -0.00004 0.00008 -0.00009 -0.00002 2.06246 R12 2.06475 -0.00002 0.00008 -0.00005 0.00003 2.06478 R13 2.86558 0.00002 0.00002 0.00018 0.00020 2.86578 R14 2.05813 -0.00005 0.00012 -0.00011 0.00002 2.05815 R15 2.05861 -0.00002 0.00007 -0.00002 0.00004 2.05866 R16 2.73312 -0.00003 -0.00020 -0.00025 -0.00045 2.73267 R17 2.05871 -0.00001 0.00005 -0.00003 0.00003 2.05874 R18 2.05939 -0.00002 0.00007 -0.00005 0.00002 2.05941 R19 2.05862 -0.00003 0.00009 -0.00008 0.00001 2.05863 R20 1.81142 -0.00003 0.00009 -0.00003 0.00006 1.81148 R21 2.46057 0.00030 0.00008 0.00050 0.00057 2.46114 A1 1.88582 0.00002 0.00003 0.00009 0.00012 1.88595 A2 1.89089 0.00001 0.00000 0.00004 0.00003 1.89093 A3 1.93253 -0.00002 -0.00005 -0.00021 -0.00025 1.93227 A4 1.88801 0.00001 0.00002 0.00012 0.00014 1.88815 A5 1.95185 -0.00001 -0.00001 -0.00003 -0.00005 1.95180 A6 1.91312 0.00000 0.00001 0.00001 0.00002 1.91314 A7 1.95254 -0.00001 0.00002 -0.00023 -0.00020 1.95234 A8 1.93213 0.00000 -0.00003 -0.00014 -0.00017 1.93196 A9 1.90612 -0.00001 -0.00002 0.00000 -0.00002 1.90610 A10 1.95183 -0.00001 0.00007 -0.00010 -0.00004 1.95179 A11 1.88646 0.00000 0.00002 0.00015 0.00018 1.88664 A12 1.82964 0.00002 -0.00008 0.00038 0.00030 1.82994 A13 1.88810 -0.00001 0.00001 -0.00005 -0.00004 1.88806 A14 1.87568 0.00001 -0.00003 -0.00008 -0.00011 1.87558 A15 2.02050 -0.00002 0.00000 -0.00003 -0.00003 2.02047 A16 1.85759 0.00000 -0.00003 0.00004 0.00001 1.85760 A17 1.89775 0.00002 0.00006 0.00021 0.00027 1.89802 A18 1.91737 0.00000 -0.00002 -0.00008 -0.00010 1.91726 A19 1.93122 -0.00002 -0.00001 -0.00011 -0.00012 1.93110 A20 1.92902 -0.00001 0.00014 -0.00008 0.00006 1.92908 A21 1.98185 0.00004 -0.00009 0.00031 0.00021 1.98206 A22 1.86312 0.00001 0.00004 0.00004 0.00009 1.86321 A23 1.89412 0.00000 0.00002 0.00009 0.00011 1.89423 A24 1.85938 -0.00002 -0.00010 -0.00026 -0.00037 1.85901 A25 1.96303 -0.00003 -0.00011 -0.00023 -0.00034 1.96269 A26 1.93967 -0.00002 -0.00003 -0.00029 -0.00032 1.93935 A27 1.94038 0.00009 0.00003 0.00067 0.00070 1.94108 A28 1.92129 0.00002 -0.00002 -0.00011 -0.00013 1.92117 A29 1.86973 -0.00002 0.00012 0.00013 0.00026 1.86999 A30 1.82352 -0.00003 0.00002 -0.00015 -0.00013 1.82339 A31 1.94279 0.00000 -0.00011 0.00003 -0.00009 1.94270 A32 1.92707 -0.00002 0.00000 -0.00013 -0.00013 1.92694 A33 1.91249 -0.00002 0.00007 -0.00010 -0.00003 1.91246 A34 1.89958 0.00001 0.00003 0.00007 0.00010 1.89968 A35 1.88939 0.00001 0.00004 0.00010 0.00013 1.88952 A36 1.89140 0.00002 -0.00001 0.00005 0.00003 1.89143 A37 1.89857 -0.00001 -0.00011 0.00002 -0.00009 1.89848 A38 1.96165 0.00000 -0.00025 0.00014 -0.00010 1.96155 D1 0.95477 0.00000 0.00021 0.00049 0.00069 0.95546 D2 -3.13876 -0.00001 0.00029 0.00007 0.00036 -3.13840 D3 -1.13289 0.00001 0.00017 0.00044 0.00061 -1.13228 D4 -1.14943 0.00001 0.00020 0.00054 0.00074 -1.14869 D5 1.04022 -0.00001 0.00028 0.00012 0.00041 1.04063 D6 3.04609 0.00001 0.00017 0.00050 0.00066 3.04675 D7 3.03995 0.00000 0.00018 0.00041 0.00059 3.04053 D8 -1.05359 -0.00001 0.00026 -0.00001 0.00025 -1.05333 D9 0.95228 0.00000 0.00014 0.00037 0.00051 0.95279 D10 -1.03376 0.00000 0.00029 0.00111 0.00140 -1.03237 D11 -3.03303 0.00000 0.00033 0.00112 0.00146 -3.03158 D12 1.10020 0.00001 0.00038 0.00131 0.00170 1.10190 D13 3.07066 0.00001 0.00026 0.00155 0.00181 3.07247 D14 1.07139 0.00001 0.00030 0.00157 0.00187 1.07326 D15 -1.07856 0.00002 0.00035 0.00176 0.00211 -1.07645 D16 1.06542 -0.00001 0.00030 0.00106 0.00136 1.06678 D17 -0.93385 -0.00001 0.00034 0.00108 0.00142 -0.93243 D18 -3.08380 0.00000 0.00040 0.00127 0.00166 -3.08214 D19 -1.00829 0.00001 0.00009 0.00087 0.00096 -1.00733 D20 -3.12012 0.00001 0.00013 0.00085 0.00098 -3.11914 D21 1.08104 0.00001 0.00010 0.00094 0.00105 1.08209 D22 1.18176 -0.00001 0.00015 0.00039 0.00053 1.18230 D23 -0.93007 -0.00001 0.00019 0.00036 0.00056 -0.92951 D24 -3.01209 0.00000 0.00016 0.00045 0.00062 -3.01147 D25 -3.06158 0.00000 0.00016 0.00073 0.00090 -3.06068 D26 1.10978 0.00000 0.00021 0.00071 0.00092 1.11070 D27 -0.97224 0.00001 0.00018 0.00080 0.00098 -0.97126 D28 1.11873 0.00000 0.00015 0.00050 0.00065 1.11938 D29 -1.00929 0.00001 0.00012 0.00069 0.00081 -1.00849 D30 -3.09352 0.00000 0.00007 0.00053 0.00060 -3.09292 D31 1.04653 0.00000 0.00064 0.00224 0.00288 1.04941 D32 -1.01349 0.00000 0.00050 0.00231 0.00281 -1.01069 D33 -3.10176 0.00001 0.00060 0.00249 0.00309 -3.09867 D34 -3.10782 0.00000 0.00071 0.00231 0.00302 -3.10481 D35 1.11535 0.00000 0.00057 0.00237 0.00294 1.11829 D36 -0.97292 0.00001 0.00066 0.00256 0.00323 -0.96969 D37 -1.08136 0.00001 0.00069 0.00243 0.00313 -1.07824 D38 -3.14138 0.00001 0.00055 0.00250 0.00305 -3.13833 D39 1.05354 0.00001 0.00065 0.00269 0.00334 1.05688 D40 0.92426 0.00001 0.00061 0.00116 0.00177 0.92603 D41 3.08739 -0.00001 0.00048 0.00062 0.00110 3.08849 D42 -1.17248 0.00000 0.00051 0.00068 0.00118 -1.17130 D43 3.07957 0.00001 0.00055 0.00130 0.00185 3.08142 D44 -1.04049 0.00000 0.00042 0.00076 0.00118 -1.03930 D45 0.98283 0.00000 0.00045 0.00081 0.00126 0.98409 D46 -1.20321 0.00001 0.00056 0.00126 0.00182 -1.20139 D47 0.95992 0.00000 0.00043 0.00072 0.00115 0.96107 D48 2.98323 0.00000 0.00046 0.00077 0.00123 2.98447 D49 1.66411 -0.00002 -0.00134 -0.00443 -0.00578 1.65833 D50 -0.48706 -0.00003 -0.00130 -0.00465 -0.00596 -0.49302 D51 -2.52537 -0.00003 -0.00135 -0.00452 -0.00587 -2.53124 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.012841 0.001800 NO RMS Displacement 0.002987 0.001200 NO Predicted change in Energy=-5.534333D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.148264 -1.001736 -1.779729 2 6 0 2.331979 -1.023010 -0.702924 3 1 0 1.987867 -1.984219 -0.320310 4 1 0 3.406572 -0.956120 -0.537105 5 6 0 1.632813 0.146439 -0.012414 6 6 0 0.130650 0.183623 -0.331146 7 1 0 0.013701 0.273904 -1.416964 8 1 0 -0.272850 1.100785 0.099996 9 6 0 -0.678769 -1.014639 0.150831 10 1 0 -0.613974 -1.111380 1.236010 11 1 0 -0.281592 -1.940463 -0.272194 12 6 0 -2.142509 -0.954744 -0.241175 13 1 0 -2.280810 -0.797404 -1.309965 14 1 0 -2.670831 -1.853115 0.075981 15 6 0 1.892672 0.118974 1.486763 16 1 0 1.561203 -0.819929 1.928875 17 1 0 1.373372 0.941835 1.977551 18 1 0 2.960429 0.226345 1.674157 19 8 0 2.211989 1.371695 -0.461753 20 1 0 2.041146 1.467856 -1.400087 21 8 0 -2.822962 0.124158 0.440042 22 8 0 -2.874042 1.209860 -0.277479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092572 0.000000 3 H 1.766608 1.090288 0.000000 4 H 1.769049 1.089367 1.765421 0.000000 5 C 2.169654 1.527498 2.181873 2.153406 0.000000 6 C 2.752133 2.537722 2.854630 3.474636 1.536055 7 H 2.513009 2.750682 3.193604 3.714659 2.147215 8 H 3.716955 3.455477 3.847694 4.263203 2.134236 9 C 3.423353 3.129468 2.876283 4.143270 2.591942 10 H 4.091047 3.527877 3.154926 4.396912 2.861595 11 H 3.009663 2.803213 2.270391 3.826443 2.843870 12 C 4.558519 4.498768 4.257474 5.556967 3.939289 13 H 4.458602 4.658028 4.539775 5.741848 4.229767 14 H 5.233754 5.130680 4.677361 6.173759 4.746302 15 C 3.462844 2.508356 2.774527 2.746591 1.521779 16 H 3.759181 2.749856 2.568355 3.083017 2.169701 17 H 4.300591 3.458973 3.770884 3.749618 2.158686 18 H 3.754614 2.757962 3.132151 2.546949 2.147899 19 O 2.715565 2.409808 3.366362 2.617523 1.427796 20 H 2.500897 2.602890 3.617400 2.912866 1.959213 21 O 5.559506 5.403312 5.307303 6.397571 4.478744 22 O 5.689593 5.680613 5.817399 6.648683 4.638196 6 7 8 9 10 6 C 0.000000 7 H 1.095824 0.000000 8 H 1.090817 1.751288 0.000000 9 C 1.524235 2.144257 2.154617 0.000000 10 H 2.165058 3.057984 2.510094 1.091408 0.000000 11 H 2.164524 2.510203 3.063951 1.092635 1.752866 12 C 2.543861 2.746143 2.799505 1.516507 2.131438 13 H 2.781302 2.534547 3.102099 2.178911 3.059234 14 H 3.487456 3.736283 3.804789 2.162628 2.475177 15 C 2.532527 3.462104 2.752555 3.111607 2.803556 16 H 2.856798 3.845241 3.224545 2.866501 2.301391 17 H 2.729345 3.717199 2.502104 3.372829 2.952138 18 H 3.468532 4.270890 3.700908 4.135737 3.841594 19 O 2.400114 2.636294 2.561909 3.798201 4.127243 20 H 2.538087 2.352943 2.782008 3.995756 4.544352 21 O 3.053210 3.393752 2.751819 2.445009 2.653252 22 O 3.175565 3.242452 2.630700 3.154532 3.575851 11 12 13 14 15 11 H 0.000000 12 C 2.106090 0.000000 13 H 2.525951 1.089126 0.000000 14 H 2.416054 1.089395 1.785354 0.000000 15 C 3.473131 4.518996 5.106798 5.167688 0.000000 16 H 3.081590 4.294738 5.025103 4.734005 1.089438 17 H 4.013465 4.569592 5.213996 5.270986 1.089791 18 H 4.358216 5.577046 6.117486 6.212038 1.089381 19 O 4.150214 4.941926 5.060603 5.876265 2.338373 20 H 4.275968 4.971423 4.880454 5.950661 3.189895 21 O 3.350896 1.446065 2.050787 2.016257 4.830409 22 O 4.079873 2.285163 2.333893 3.089991 5.198475 16 17 18 19 20 16 H 0.000000 17 H 1.772417 0.000000 18 H 1.765617 1.767123 0.000000 19 O 3.307846 2.615007 2.536553 0.000000 20 H 4.067714 3.482967 3.440553 0.958595 0.000000 21 O 4.725339 4.543319 5.914481 5.265009 5.371327 22 O 5.353451 4.816380 6.230348 5.091941 5.048355 21 22 21 O 0.000000 22 O 1.302381 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 -2.132227 0.964087 -1.806319 2 6 0 -2.319831 1.011391 -0.731014 3 1 0 -1.974491 1.980490 -0.370022 4 1 0 -3.395205 0.951307 -0.567667 5 6 0 -1.626413 -0.143198 -0.010359 6 6 0 -0.123198 -0.191921 -0.322511 7 1 0 -0.002515 -0.308249 -1.405439 8 1 0 0.276200 -1.099664 0.131763 9 6 0 0.687730 1.015286 0.133930 10 1 0 0.619221 1.137919 1.216260 11 1 0 0.294649 1.931864 -0.312413 12 6 0 2.152729 0.942222 -0.251080 13 1 0 2.294518 0.759201 -1.315315 14 1 0 2.682346 1.846459 0.046650 15 6 0 -1.891692 -0.079482 1.486765 16 1 0 -1.559274 0.868764 1.907720 17 1 0 -1.376454 -0.891842 1.998864 18 1 0 -2.960420 -0.179541 1.672666 19 8 0 -2.207295 -1.377228 -0.432672 20 1 0 -2.033276 -1.496078 -1.367817 21 8 0 2.827717 -0.122017 0.458067 22 8 0 2.878451 -1.224569 -0.233308 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9009324 0.7740624 0.7225179 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 488.6909619158 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 = 488.6760401590 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.67D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r060-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001928 0.000116 0.000126 Ang= 0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044471432 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000006608 -0.000005572 0.000021684 2 6 0.000012179 0.000002069 -0.000004399 3 1 0.000012910 0.000020855 -0.000013646 4 1 -0.000038266 -0.000006220 -0.000007103 5 6 -0.000037578 -0.000111820 0.000045131 6 6 0.000037030 0.000023611 -0.000007214 7 1 0.000000810 -0.000002075 0.000035907 8 1 0.000014807 -0.000033398 -0.000013876 9 6 -0.000004663 0.000002475 -0.000000683 10 1 -0.000002036 0.000005584 -0.000032975 11 1 -0.000011876 0.000025796 0.000009177 12 6 0.000043032 -0.000026383 -0.000057547 13 1 -0.000004361 -0.000008955 0.000044820 14 1 0.000009563 0.000041604 0.000015191 15 6 -0.000010457 0.000000575 0.000015740 16 1 0.000011421 0.000027051 -0.000007269 17 1 0.000011241 -0.000019899 -0.000006602 18 1 -0.000034472 -0.000003601 -0.000013519 19 8 0.000025596 0.000079094 -0.000104229 20 1 0.000007498 0.000004082 0.000061571 21 8 -0.000071472 -0.000042298 0.000047119 22 8 0.000022485 0.000027426 -0.000027276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111820 RMS 0.000032996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098539 RMS 0.000020271 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.70D-07 DEPred=-5.53D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.56D-02 DXMaxT set to 3.18D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00161 0.00254 0.00291 0.00362 0.00406 Eigenvalues --- 0.00558 0.01117 0.03166 0.03457 0.04489 Eigenvalues --- 0.04812 0.04874 0.04997 0.05410 0.05464 Eigenvalues --- 0.05533 0.05618 0.05719 0.06157 0.07069 Eigenvalues --- 0.08570 0.08861 0.11697 0.12205 0.12537 Eigenvalues --- 0.13752 0.15944 0.15987 0.16000 0.16001 Eigenvalues --- 0.16058 0.16131 0.16219 0.16624 0.16724 Eigenvalues --- 0.20998 0.22247 0.23575 0.26544 0.28822 Eigenvalues --- 0.29153 0.29613 0.30147 0.32339 0.33686 Eigenvalues --- 0.33912 0.34014 0.34144 0.34240 0.34252 Eigenvalues --- 0.34329 0.34336 0.34361 0.34484 0.34682 Eigenvalues --- 0.36185 0.38164 0.46600 0.55812 0.56768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.25794246D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45435 -0.47064 0.01781 -0.00074 -0.00079 Iteration 1 RMS(Cart)= 0.00228422 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06466 -0.00002 -0.00001 -0.00004 -0.00005 2.06461 R2 2.06035 -0.00003 -0.00001 -0.00007 -0.00007 2.06027 R3 2.05861 -0.00004 0.00001 -0.00009 -0.00007 2.05853 R4 2.88655 -0.00001 -0.00003 0.00007 0.00003 2.88659 R5 2.90272 -0.00003 0.00002 -0.00002 0.00000 2.90273 R6 2.87575 -0.00001 -0.00003 0.00000 -0.00003 2.87572 R7 2.69814 0.00010 -0.00020 0.00020 0.00000 2.69814 R8 2.07081 -0.00004 0.00000 -0.00008 -0.00008 2.07072 R9 2.06134 -0.00004 0.00000 -0.00008 -0.00008 2.06127 R10 2.88039 -0.00001 -0.00010 0.00002 -0.00008 2.88030 R11 2.06246 -0.00003 -0.00001 -0.00007 -0.00008 2.06238 R12 2.06478 -0.00003 0.00001 -0.00006 -0.00005 2.06473 R13 2.86578 -0.00001 0.00010 -0.00004 0.00006 2.86584 R14 2.05815 -0.00004 0.00000 -0.00007 -0.00006 2.05809 R15 2.05866 -0.00003 0.00002 -0.00009 -0.00007 2.05859 R16 2.73267 0.00002 -0.00020 -0.00004 -0.00023 2.73243 R17 2.05874 -0.00003 0.00001 -0.00008 -0.00007 2.05867 R18 2.05941 -0.00002 0.00001 -0.00004 -0.00003 2.05938 R19 2.05863 -0.00004 0.00000 -0.00007 -0.00007 2.05856 R20 1.81148 -0.00006 0.00002 -0.00010 -0.00007 1.81141 R21 2.46114 0.00004 0.00025 -0.00002 0.00023 2.46137 A1 1.88595 -0.00001 0.00005 -0.00004 0.00001 1.88596 A2 1.89093 0.00000 0.00001 -0.00006 -0.00004 1.89089 A3 1.93227 0.00001 -0.00011 0.00007 -0.00004 1.93224 A4 1.88815 -0.00001 0.00006 -0.00008 -0.00002 1.88813 A5 1.95180 0.00001 -0.00002 0.00008 0.00007 1.95187 A6 1.91314 0.00000 0.00000 0.00001 0.00002 1.91315 A7 1.95234 0.00001 -0.00010 0.00014 0.00004 1.95238 A8 1.93196 0.00001 -0.00008 0.00014 0.00006 1.93202 A9 1.90610 0.00000 0.00000 -0.00006 -0.00006 1.90604 A10 1.95179 -0.00001 -0.00003 -0.00001 -0.00003 1.95176 A11 1.88664 0.00000 0.00008 -0.00014 -0.00006 1.88658 A12 1.82994 0.00001 0.00015 -0.00010 0.00005 1.82999 A13 1.88806 0.00000 -0.00002 0.00006 0.00004 1.88810 A14 1.87558 0.00000 -0.00005 -0.00002 -0.00007 1.87551 A15 2.02047 -0.00001 -0.00001 0.00003 0.00002 2.02049 A16 1.85760 0.00000 0.00001 -0.00005 -0.00004 1.85756 A17 1.89802 0.00000 0.00012 0.00004 0.00016 1.89818 A18 1.91726 0.00000 -0.00004 -0.00007 -0.00011 1.91715 A19 1.93110 -0.00002 -0.00005 -0.00005 -0.00010 1.93100 A20 1.92908 -0.00002 0.00002 -0.00002 -0.00001 1.92907 A21 1.98206 0.00006 0.00011 0.00029 0.00040 1.98246 A22 1.86321 0.00001 0.00003 -0.00002 0.00001 1.86322 A23 1.89423 -0.00002 0.00005 -0.00003 0.00002 1.89424 A24 1.85901 -0.00002 -0.00016 -0.00019 -0.00035 1.85866 A25 1.96269 -0.00001 -0.00015 0.00006 -0.00009 1.96260 A26 1.93935 -0.00001 -0.00015 -0.00006 -0.00020 1.93915 A27 1.94108 0.00006 0.00032 0.00026 0.00058 1.94166 A28 1.92117 0.00001 -0.00006 0.00004 -0.00003 1.92114 A29 1.86999 -0.00002 0.00011 0.00008 0.00019 1.87018 A30 1.82339 -0.00004 -0.00006 -0.00040 -0.00046 1.82293 A31 1.94270 0.00001 -0.00003 0.00000 -0.00003 1.94267 A32 1.92694 0.00001 -0.00006 0.00011 0.00006 1.92700 A33 1.91246 -0.00001 -0.00002 -0.00004 -0.00006 1.91240 A34 1.89968 -0.00001 0.00004 -0.00003 0.00002 1.89970 A35 1.88952 0.00000 0.00006 -0.00003 0.00003 1.88955 A36 1.89143 0.00000 0.00001 -0.00002 0.00000 1.89143 A37 1.89848 0.00001 -0.00002 0.00007 0.00005 1.89853 A38 1.96155 -0.00005 -0.00002 -0.00038 -0.00040 1.96115 D1 0.95546 0.00000 0.00032 0.00001 0.00033 0.95580 D2 -3.13840 0.00000 0.00015 0.00021 0.00036 -3.13804 D3 -1.13228 0.00000 0.00029 0.00013 0.00042 -1.13186 D4 -1.14869 0.00000 0.00034 -0.00005 0.00030 -1.14840 D5 1.04063 0.00000 0.00017 0.00016 0.00033 1.04095 D6 3.04675 0.00000 0.00030 0.00008 0.00038 3.04713 D7 3.04053 0.00000 0.00028 -0.00001 0.00027 3.04080 D8 -1.05333 0.00000 0.00010 0.00019 0.00030 -1.05303 D9 0.95279 0.00000 0.00024 0.00012 0.00035 0.95315 D10 -1.03237 0.00001 0.00062 0.00117 0.00179 -1.03058 D11 -3.03158 0.00000 0.00065 0.00121 0.00185 -3.02972 D12 1.10190 0.00001 0.00075 0.00129 0.00204 1.10395 D13 3.07247 0.00000 0.00082 0.00088 0.00170 3.07418 D14 1.07326 0.00000 0.00085 0.00092 0.00177 1.07503 D15 -1.07645 0.00000 0.00095 0.00100 0.00196 -1.07449 D16 1.06678 0.00000 0.00061 0.00109 0.00170 1.06848 D17 -0.93243 0.00000 0.00064 0.00113 0.00177 -0.93066 D18 -3.08214 0.00000 0.00074 0.00121 0.00196 -3.08018 D19 -1.00733 0.00000 0.00043 0.00018 0.00060 -1.00673 D20 -3.11914 0.00000 0.00044 0.00013 0.00057 -3.11857 D21 1.08209 0.00000 0.00047 0.00011 0.00058 1.08267 D22 1.18230 0.00001 0.00022 0.00046 0.00068 1.18297 D23 -0.92951 0.00000 0.00022 0.00042 0.00064 -0.92887 D24 -3.01147 0.00000 0.00026 0.00039 0.00065 -3.01082 D25 -3.06068 0.00000 0.00039 0.00023 0.00062 -3.06006 D26 1.11070 0.00000 0.00039 0.00019 0.00058 1.11128 D27 -0.97126 0.00000 0.00042 0.00017 0.00059 -0.97066 D28 1.11938 0.00000 0.00029 0.00055 0.00083 1.12021 D29 -1.00849 0.00000 0.00036 0.00050 0.00086 -1.00763 D30 -3.09292 0.00001 0.00027 0.00063 0.00090 -3.09201 D31 1.04941 0.00000 0.00128 0.00063 0.00191 1.05132 D32 -1.01069 0.00000 0.00126 0.00071 0.00196 -1.00872 D33 -3.09867 0.00000 0.00138 0.00076 0.00214 -3.09652 D34 -3.10481 0.00000 0.00133 0.00077 0.00210 -3.10271 D35 1.11829 0.00001 0.00131 0.00084 0.00215 1.12044 D36 -0.96969 0.00000 0.00144 0.00090 0.00233 -0.96736 D37 -1.07824 0.00000 0.00138 0.00069 0.00208 -1.07616 D38 -3.13833 0.00001 0.00137 0.00076 0.00213 -3.13620 D39 1.05688 0.00000 0.00149 0.00082 0.00231 1.05919 D40 0.92603 0.00000 0.00078 0.00017 0.00095 0.92698 D41 3.08849 0.00000 0.00047 0.00023 0.00069 3.08919 D42 -1.17130 -0.00001 0.00050 -0.00015 0.00035 -1.17094 D43 3.08142 0.00001 0.00082 0.00029 0.00111 3.08253 D44 -1.03930 0.00001 0.00051 0.00034 0.00085 -1.03845 D45 0.98409 -0.00001 0.00055 -0.00003 0.00051 0.98461 D46 -1.20139 0.00000 0.00080 0.00015 0.00095 -1.20044 D47 0.96107 0.00000 0.00049 0.00021 0.00070 0.96177 D48 2.98447 -0.00001 0.00053 -0.00017 0.00036 2.98482 D49 1.65833 -0.00001 -0.00255 -0.00185 -0.00440 1.65393 D50 -0.49302 -0.00002 -0.00264 -0.00214 -0.00478 -0.49780 D51 -2.53124 -0.00001 -0.00259 -0.00203 -0.00462 -2.53586 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.009203 0.001800 NO RMS Displacement 0.002283 0.001200 NO Predicted change in Energy=-2.078611D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.147971 -0.999756 -1.781010 2 6 0 2.331773 -1.022369 -0.704274 3 1 0 1.987635 -1.983984 -0.322814 4 1 0 3.406357 -0.955811 -0.538518 5 6 0 1.632811 0.146370 -0.012317 6 6 0 0.130537 0.183918 -0.330494 7 1 0 0.013162 0.273476 -1.416282 8 1 0 -0.272343 1.101557 0.100107 9 6 0 -0.679223 -1.013479 0.152919 10 1 0 -0.615562 -1.107985 1.238320 11 1 0 -0.281413 -1.940052 -0.267794 12 6 0 -2.142594 -0.955255 -0.240841 13 1 0 -2.279701 -0.801261 -1.310238 14 1 0 -2.670713 -1.852970 0.078373 15 6 0 1.893132 0.117454 1.486739 16 1 0 1.562384 -0.822111 1.927892 17 1 0 1.373521 0.939450 1.978609 18 1 0 2.960853 0.225266 1.673853 19 8 0 2.211806 1.372058 -0.460705 20 1 0 2.039982 1.469521 -1.398687 21 8 0 -2.824949 0.124736 0.436473 22 8 0 -2.871110 1.209941 -0.282349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092545 0.000000 3 H 1.766564 1.090250 0.000000 4 H 1.768970 1.089328 1.765344 0.000000 5 C 2.169625 1.527516 2.181907 2.153406 0.000000 6 C 2.752294 2.537772 2.854588 3.474660 1.536058 7 H 2.512281 2.749933 3.192231 3.714215 2.147216 8 H 3.716455 3.455360 3.847977 4.263032 2.134158 9 C 3.425390 3.130649 2.877557 4.144078 2.591921 10 H 4.094531 3.530976 3.159296 4.399563 2.862286 11 H 3.012621 2.803819 2.270141 3.826444 2.843006 12 C 4.558842 4.498804 4.257205 5.556930 3.939477 13 H 4.457051 4.656369 4.536959 5.740270 4.229699 14 H 5.234977 5.131014 4.677427 6.173834 4.746146 15 C 3.462843 2.508414 2.774789 2.746528 1.521766 16 H 3.759045 2.749611 2.568358 3.082416 2.169637 17 H 4.300584 3.459023 3.770961 3.749715 2.158701 18 H 3.754669 2.758228 3.132829 2.547156 2.147811 19 O 2.715286 2.409771 3.366345 2.617629 1.427795 20 H 2.501032 2.603242 3.617587 2.913607 1.959219 21 O 5.559824 5.404529 5.308877 6.399013 4.480346 22 O 5.685061 5.677255 5.814654 6.645503 4.635667 6 7 8 9 10 6 C 0.000000 7 H 1.095780 0.000000 8 H 1.090775 1.751190 0.000000 9 C 1.524191 2.144305 2.154464 0.000000 10 H 2.164915 3.057882 2.509064 1.091365 0.000000 11 H 2.164460 2.511077 3.063792 1.092608 1.752818 12 C 2.544185 2.745674 2.800814 1.516539 2.131448 13 H 2.782036 2.534467 3.104718 2.178852 3.059180 14 H 3.487561 3.736168 3.805507 2.162483 2.474696 15 C 2.532488 3.462103 2.753268 3.110481 2.803026 16 H 2.857025 3.844984 3.226069 2.865650 2.302322 17 H 2.729065 3.717443 2.502781 3.370583 2.948978 18 H 3.468402 4.270848 3.701097 4.134959 3.841614 19 O 2.400065 2.637052 2.560992 3.798075 4.126901 20 H 2.537674 2.353472 2.780040 3.995853 4.544145 21 O 3.053954 3.392594 2.753746 2.445419 2.654044 22 O 3.172527 3.237560 2.628995 3.152368 3.573893 11 12 13 14 15 11 H 0.000000 12 C 2.105836 0.000000 13 H 2.525210 1.089092 0.000000 14 H 2.415816 1.089358 1.785280 0.000000 15 C 3.469923 4.519106 5.106823 5.166695 0.000000 16 H 3.077405 4.295113 5.024693 4.733128 1.089400 17 H 4.009572 4.569347 5.214654 5.269187 1.089775 18 H 4.355559 5.577173 6.117350 6.211212 1.089342 19 O 4.150112 4.942219 5.061488 5.876257 2.338402 20 H 4.277030 4.971326 4.880976 5.950739 3.189879 21 O 3.350958 1.445940 2.050796 2.015775 4.833569 22 O 4.077892 2.284849 2.334793 3.090584 5.198192 16 17 18 19 20 16 H 0.000000 17 H 1.772382 0.000000 18 H 1.765574 1.767076 0.000000 19 O 3.307797 2.615363 2.536245 0.000000 20 H 4.067653 3.482997 3.440447 0.958557 0.000000 21 O 4.729645 4.546327 5.917493 5.265894 5.370642 22 O 5.354463 4.816845 6.229616 5.088628 5.043056 21 22 21 O 0.000000 22 O 1.302500 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 -2.130812 0.956669 -1.811166 2 6 0 -2.319107 1.008670 -0.736226 3 1 0 -1.973884 1.979245 -0.379224 4 1 0 -3.394566 0.949483 -0.573374 5 6 0 -1.626369 -0.142957 -0.010157 6 6 0 -0.122873 -0.193083 -0.320738 7 1 0 -0.001155 -0.312068 -1.403217 8 1 0 0.275598 -1.099917 0.136058 9 6 0 0.688197 1.014670 0.133860 10 1 0 0.620207 1.138446 1.216050 11 1 0 0.294778 1.930687 -0.313271 12 6 0 2.153052 0.941951 -0.251890 13 1 0 2.294251 0.758940 -1.316170 14 1 0 2.682336 1.846483 0.045396 15 6 0 -1.892952 -0.073113 1.486448 16 1 0 -1.561435 0.877059 1.903655 17 1 0 -1.377742 -0.883009 2.002428 18 1 0 -2.961755 -0.172984 1.671786 19 8 0 -2.206905 -1.378672 -0.427990 20 1 0 -2.031386 -1.501739 -1.362270 21 8 0 2.829493 -0.121308 0.457088 22 8 0 2.875646 -1.225536 -0.232155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9011423 0.7741750 0.7226167 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 488.7067536004 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 = 488.6918309708 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.67D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r060-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001430 0.000055 0.000083 Ang= 0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044471608 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002288 -0.000004208 0.000009285 2 6 -0.000004230 0.000025002 0.000000759 3 1 -0.000002391 -0.000001676 -0.000002822 4 1 -0.000012904 -0.000003159 0.000000131 5 6 -0.000052884 -0.000109268 0.000038764 6 6 0.000034487 0.000027276 -0.000006825 7 1 -0.000003305 -0.000003805 0.000011108 8 1 0.000006958 -0.000010580 -0.000003628 9 6 -0.000025586 -0.000003954 -0.000006676 10 1 0.000000755 0.000000922 -0.000007599 11 1 0.000008061 0.000004145 0.000004946 12 6 0.000052071 -0.000077802 -0.000021115 13 1 -0.000010668 0.000006597 0.000021707 14 1 0.000007571 0.000005888 0.000002550 15 6 -0.000005205 0.000006305 -0.000003305 16 1 0.000004446 0.000005883 0.000003292 17 1 0.000004061 -0.000008839 -0.000003878 18 1 -0.000009606 -0.000002246 -0.000004295 19 8 0.000041847 0.000079461 -0.000063931 20 1 -0.000000222 0.000002956 0.000022931 21 8 -0.000032904 0.000078141 -0.000027486 22 8 -0.000002642 -0.000017037 0.000036089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109268 RMS 0.000028312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100815 RMS 0.000015181 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.76D-07 DEPred=-2.08D-07 R= 8.47D-01 Trust test= 8.47D-01 RLast= 1.22D-02 DXMaxT set to 3.18D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00143 0.00250 0.00295 0.00361 0.00407 Eigenvalues --- 0.00517 0.01114 0.03183 0.03456 0.04450 Eigenvalues --- 0.04829 0.04933 0.05006 0.05408 0.05448 Eigenvalues --- 0.05530 0.05621 0.05720 0.06170 0.07080 Eigenvalues --- 0.08593 0.08857 0.11673 0.12264 0.12570 Eigenvalues --- 0.13907 0.15939 0.15993 0.16000 0.16002 Eigenvalues --- 0.16059 0.16140 0.16260 0.16641 0.16726 Eigenvalues --- 0.21436 0.22135 0.23831 0.26842 0.29017 Eigenvalues --- 0.29243 0.30028 0.30241 0.32563 0.33671 Eigenvalues --- 0.33933 0.34022 0.34143 0.34243 0.34291 Eigenvalues --- 0.34333 0.34349 0.34362 0.34502 0.34809 Eigenvalues --- 0.35561 0.38268 0.43653 0.54201 0.60170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.03253820D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06341 0.08868 -0.26204 0.09643 0.01353 Iteration 1 RMS(Cart)= 0.00050821 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06461 -0.00001 -0.00003 0.00000 -0.00003 2.06458 R2 2.06027 0.00000 -0.00003 0.00002 -0.00001 2.06027 R3 2.05853 -0.00001 -0.00004 0.00000 -0.00004 2.05849 R4 2.88659 -0.00002 -0.00006 -0.00002 -0.00008 2.88651 R5 2.90273 -0.00003 -0.00007 -0.00002 -0.00009 2.90264 R6 2.87572 -0.00001 -0.00004 0.00001 -0.00003 2.87569 R7 2.69814 0.00010 0.00005 0.00017 0.00022 2.69836 R8 2.07072 -0.00001 -0.00004 0.00000 -0.00004 2.07068 R9 2.06127 -0.00001 -0.00005 0.00001 -0.00004 2.06123 R10 2.88030 0.00001 -0.00005 0.00005 0.00000 2.88030 R11 2.06238 -0.00001 -0.00004 0.00001 -0.00003 2.06235 R12 2.06473 0.00000 -0.00003 0.00003 -0.00001 2.06472 R13 2.86584 -0.00002 0.00002 -0.00007 -0.00005 2.86579 R14 2.05809 -0.00002 -0.00006 0.00001 -0.00005 2.05803 R15 2.05859 -0.00001 -0.00003 0.00000 -0.00003 2.05856 R16 2.73243 0.00007 0.00002 0.00010 0.00012 2.73255 R17 2.05867 0.00000 -0.00003 0.00000 -0.00002 2.05864 R18 2.05938 -0.00001 -0.00003 0.00000 -0.00003 2.05935 R19 2.05856 -0.00001 -0.00004 0.00001 -0.00003 2.05853 R20 1.81141 -0.00002 -0.00004 -0.00001 -0.00005 1.81137 R21 2.46137 -0.00003 0.00008 -0.00007 0.00001 2.46138 A1 1.88596 0.00000 0.00000 -0.00003 -0.00002 1.88594 A2 1.89089 0.00000 0.00001 0.00000 0.00000 1.89089 A3 1.93224 0.00000 -0.00002 0.00003 0.00001 1.93225 A4 1.88813 0.00000 0.00001 -0.00002 -0.00001 1.88812 A5 1.95187 0.00000 0.00000 0.00000 0.00000 1.95187 A6 1.91315 0.00000 0.00000 0.00002 0.00002 1.91317 A7 1.95238 -0.00001 -0.00004 0.00002 -0.00002 1.95236 A8 1.93202 0.00000 -0.00001 0.00005 0.00004 1.93206 A9 1.90604 0.00000 0.00000 -0.00005 -0.00005 1.90600 A10 1.95176 0.00000 -0.00004 0.00007 0.00003 1.95179 A11 1.88658 0.00000 0.00001 -0.00002 -0.00001 1.88657 A12 1.82999 0.00000 0.00008 -0.00009 -0.00001 1.82998 A13 1.88810 0.00001 -0.00001 0.00006 0.00005 1.88815 A14 1.87551 0.00001 0.00000 0.00003 0.00003 1.87554 A15 2.02049 -0.00003 -0.00001 -0.00011 -0.00012 2.02036 A16 1.85756 0.00000 0.00002 0.00001 0.00002 1.85758 A17 1.89818 0.00000 0.00002 -0.00003 -0.00001 1.89817 A18 1.91715 0.00001 -0.00001 0.00005 0.00004 1.91719 A19 1.93100 -0.00001 -0.00002 -0.00002 -0.00004 1.93096 A20 1.92907 -0.00001 -0.00005 0.00000 -0.00006 1.92901 A21 1.98246 0.00002 0.00009 0.00009 0.00018 1.98264 A22 1.86322 0.00000 0.00000 -0.00003 -0.00003 1.86319 A23 1.89424 -0.00001 0.00001 -0.00002 -0.00001 1.89423 A24 1.85866 0.00000 -0.00003 -0.00002 -0.00004 1.85862 A25 1.96260 0.00001 0.00000 0.00005 0.00005 1.96265 A26 1.93915 -0.00001 -0.00004 -0.00002 -0.00006 1.93909 A27 1.94166 0.00001 0.00012 0.00002 0.00014 1.94180 A28 1.92114 0.00000 -0.00001 0.00003 0.00003 1.92117 A29 1.87018 -0.00002 -0.00001 -0.00007 -0.00008 1.87010 A30 1.82293 0.00000 -0.00006 -0.00002 -0.00008 1.82285 A31 1.94267 0.00001 0.00003 -0.00001 0.00003 1.94270 A32 1.92700 0.00000 -0.00002 0.00004 0.00001 1.92701 A33 1.91240 0.00000 -0.00004 0.00002 -0.00003 1.91237 A34 1.89970 0.00000 0.00001 -0.00001 -0.00001 1.89969 A35 1.88955 0.00000 0.00001 -0.00002 -0.00002 1.88953 A36 1.89143 0.00000 0.00001 -0.00001 0.00001 1.89143 A37 1.89853 0.00001 0.00003 -0.00003 0.00000 1.89852 A38 1.96115 0.00005 0.00005 0.00001 0.00006 1.96121 D1 0.95580 0.00000 0.00003 0.00038 0.00041 0.95621 D2 -3.13804 0.00000 -0.00005 0.00053 0.00048 -3.13756 D3 -1.13186 0.00000 0.00004 0.00042 0.00047 -1.13139 D4 -1.14840 0.00000 0.00004 0.00039 0.00043 -1.14797 D5 1.04095 0.00000 -0.00004 0.00054 0.00050 1.04145 D6 3.04713 0.00000 0.00005 0.00043 0.00049 3.04762 D7 3.04080 0.00000 0.00003 0.00041 0.00043 3.04123 D8 -1.05303 0.00000 -0.00006 0.00055 0.00050 -1.05254 D9 0.95315 0.00000 0.00004 0.00045 0.00049 0.95363 D10 -1.03058 0.00000 0.00019 -0.00031 -0.00012 -1.03070 D11 -3.02972 0.00000 0.00018 -0.00037 -0.00019 -3.02991 D12 1.10395 0.00000 0.00021 -0.00038 -0.00018 1.10377 D13 3.07418 0.00000 0.00026 -0.00045 -0.00019 3.07399 D14 1.07503 0.00000 0.00024 -0.00050 -0.00026 1.07477 D15 -1.07449 0.00000 0.00027 -0.00052 -0.00025 -1.07473 D16 1.06848 0.00000 0.00017 -0.00037 -0.00020 1.06829 D17 -0.93066 0.00000 0.00016 -0.00042 -0.00026 -0.93093 D18 -3.08018 -0.00001 0.00019 -0.00044 -0.00025 -3.08043 D19 -1.00673 0.00000 0.00014 0.00015 0.00029 -1.00644 D20 -3.11857 0.00000 0.00012 0.00015 0.00027 -3.11830 D21 1.08267 0.00000 0.00014 0.00013 0.00027 1.08294 D22 1.18297 0.00000 0.00005 0.00027 0.00032 1.18330 D23 -0.92887 0.00000 0.00004 0.00027 0.00030 -0.92857 D24 -3.01082 0.00000 0.00006 0.00025 0.00030 -3.01051 D25 -3.06006 0.00000 0.00009 0.00023 0.00032 -3.05974 D26 1.11128 0.00000 0.00008 0.00023 0.00030 1.11158 D27 -0.97066 0.00000 0.00010 0.00021 0.00031 -0.97036 D28 1.12021 0.00000 0.00008 0.00042 0.00050 1.12072 D29 -1.00763 0.00001 0.00012 0.00043 0.00056 -1.00707 D30 -3.09201 0.00001 0.00012 0.00041 0.00053 -3.09149 D31 1.05132 0.00000 0.00025 0.00046 0.00071 1.05202 D32 -1.00872 0.00001 0.00030 0.00051 0.00081 -1.00791 D33 -3.09652 0.00000 0.00031 0.00047 0.00079 -3.09573 D34 -3.10271 -0.00001 0.00025 0.00043 0.00068 -3.10203 D35 1.12044 0.00000 0.00030 0.00048 0.00078 1.12122 D36 -0.96736 0.00000 0.00031 0.00045 0.00076 -0.96660 D37 -1.07616 0.00000 0.00028 0.00045 0.00073 -1.07544 D38 -3.13620 0.00001 0.00033 0.00050 0.00083 -3.13537 D39 1.05919 0.00000 0.00034 0.00047 0.00081 1.05999 D40 0.92698 -0.00001 0.00004 0.00000 0.00004 0.92702 D41 3.08919 0.00000 -0.00001 0.00007 0.00007 3.08925 D42 -1.17094 0.00000 -0.00003 0.00004 0.00001 -1.17093 D43 3.08253 0.00000 0.00008 0.00002 0.00010 3.08263 D44 -1.03845 0.00000 0.00004 0.00009 0.00013 -1.03833 D45 0.98461 0.00000 0.00001 0.00006 0.00007 0.98468 D46 -1.20044 0.00000 0.00007 -0.00004 0.00003 -1.20040 D47 0.96177 0.00000 0.00003 0.00003 0.00006 0.96183 D48 2.98482 0.00000 0.00000 0.00001 0.00001 2.98483 D49 1.65393 0.00000 -0.00052 -0.00108 -0.00160 1.65233 D50 -0.49780 -0.00001 -0.00059 -0.00111 -0.00170 -0.49950 D51 -2.53586 0.00000 -0.00055 -0.00111 -0.00165 -2.53751 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001679 0.001800 YES RMS Displacement 0.000508 0.001200 YES Predicted change in Energy=-5.330020D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0903 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5275 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5361 -DE/DX = 0.0 ! ! R6 R(5,15) 1.5218 -DE/DX = 0.0 ! ! R7 R(5,19) 1.4278 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.0958 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0908 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5242 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0914 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0926 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5165 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0894 -DE/DX = 0.0 ! ! R16 R(12,21) 1.4459 -DE/DX = 0.0001 ! ! R17 R(15,16) 1.0894 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0898 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0893 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9586 -DE/DX = 0.0 ! ! R21 R(21,22) 1.3025 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0576 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3399 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.7091 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.1816 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.834 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.6157 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.8629 -DE/DX = 0.0 ! ! A8 A(2,5,15) 110.6966 -DE/DX = 0.0 ! ! A9 A(2,5,19) 109.2082 -DE/DX = 0.0 ! ! A10 A(6,5,15) 111.8276 -DE/DX = 0.0 ! ! A11 A(6,5,19) 108.0932 -DE/DX = 0.0 ! ! A12 A(15,5,19) 104.8505 -DE/DX = 0.0 ! ! A13 A(5,6,7) 108.1802 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.4589 -DE/DX = 0.0 ! ! A15 A(5,6,9) 115.7654 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.4302 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.7578 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.8445 -DE/DX = 0.0 ! ! A19 A(6,9,10) 110.6382 -DE/DX = 0.0 ! ! A20 A(6,9,11) 110.5276 -DE/DX = 0.0 ! ! A21 A(6,9,12) 113.5867 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.7548 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.5321 -DE/DX = 0.0 ! ! A24 A(11,9,12) 106.4936 -DE/DX = 0.0 ! ! A25 A(9,12,13) 112.4486 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.1051 -DE/DX = 0.0 ! ! A27 A(9,12,21) 111.2488 -DE/DX = 0.0 ! ! A28 A(13,12,14) 110.0732 -DE/DX = 0.0 ! ! A29 A(13,12,21) 107.1536 -DE/DX = 0.0 ! ! A30 A(14,12,21) 104.4462 -DE/DX = 0.0 ! ! A31 A(5,15,16) 111.3067 -DE/DX = 0.0 ! ! A32 A(5,15,17) 110.4089 -DE/DX = 0.0 ! ! A33 A(5,15,18) 109.5722 -DE/DX = 0.0 ! ! A34 A(16,15,17) 108.8446 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.263 -DE/DX = 0.0 ! ! A36 A(17,15,18) 108.3707 -DE/DX = 0.0 ! ! A37 A(5,19,20) 108.7776 -DE/DX = 0.0 ! ! A38 A(12,21,22) 112.3657 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.763 -DE/DX = 0.0 ! ! D2 D(1,2,5,15) -179.7964 -DE/DX = 0.0 ! ! D3 D(1,2,5,19) -64.8508 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -65.7984 -DE/DX = 0.0 ! ! D5 D(3,2,5,15) 59.6422 -DE/DX = 0.0 ! ! D6 D(3,2,5,19) 174.5877 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 174.2251 -DE/DX = 0.0 ! ! D8 D(4,2,5,15) -60.3343 -DE/DX = 0.0 ! ! D9 D(4,2,5,19) 54.6112 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) -59.0476 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -173.5903 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 63.2515 -DE/DX = 0.0 ! ! D13 D(15,5,6,7) 176.1373 -DE/DX = 0.0 ! ! D14 D(15,5,6,8) 61.5946 -DE/DX = 0.0 ! ! D15 D(15,5,6,9) -61.5636 -DE/DX = 0.0 ! ! D16 D(19,5,6,7) 61.2196 -DE/DX = 0.0 ! ! D17 D(19,5,6,8) -53.323 -DE/DX = 0.0 ! ! D18 D(19,5,6,9) -176.4813 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) -57.6812 -DE/DX = 0.0 ! ! D20 D(2,5,15,17) -178.681 -DE/DX = 0.0 ! ! D21 D(2,5,15,18) 62.0324 -DE/DX = 0.0 ! ! D22 D(6,5,15,16) 67.7794 -DE/DX = 0.0 ! ! D23 D(6,5,15,17) -53.2205 -DE/DX = 0.0 ! ! D24 D(6,5,15,18) -172.5071 -DE/DX = 0.0 ! ! D25 D(19,5,15,16) -175.3285 -DE/DX = 0.0 ! ! D26 D(19,5,15,17) 63.6716 -DE/DX = 0.0 ! ! D27 D(19,5,15,18) -55.615 -DE/DX = 0.0 ! ! D28 D(2,5,19,20) 64.1835 -DE/DX = 0.0 ! ! D29 D(6,5,19,20) -57.7329 -DE/DX = 0.0 ! ! D30 D(15,5,19,20) -177.1593 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) 60.2359 -DE/DX = 0.0 ! ! D32 D(5,6,9,11) -57.7956 -DE/DX = 0.0 ! ! D33 D(5,6,9,12) -177.4176 -DE/DX = 0.0 ! ! D34 D(7,6,9,10) -177.7719 -DE/DX = 0.0 ! ! D35 D(7,6,9,11) 64.1966 -DE/DX = 0.0 ! ! D36 D(7,6,9,12) -55.4255 -DE/DX = 0.0 ! ! D37 D(8,6,9,10) -61.6595 -DE/DX = 0.0 ! ! D38 D(8,6,9,11) -179.691 -DE/DX = 0.0 ! ! D39 D(8,6,9,12) 60.6869 -DE/DX = 0.0 ! ! D40 D(6,9,12,13) 53.1122 -DE/DX = 0.0 ! ! D41 D(6,9,12,14) 176.9975 -DE/DX = 0.0 ! ! D42 D(6,9,12,21) -67.09 -DE/DX = 0.0 ! ! D43 D(10,9,12,13) 176.6159 -DE/DX = 0.0 ! ! D44 D(10,9,12,14) -59.4988 -DE/DX = 0.0 ! ! D45 D(10,9,12,21) 56.4137 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -68.78 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 55.1053 -DE/DX = 0.0 ! ! D48 D(11,9,12,21) 171.0178 -DE/DX = 0.0 ! ! D49 D(9,12,21,22) 94.7633 -DE/DX = 0.0 ! ! D50 D(13,12,21,22) -28.5219 -DE/DX = 0.0 ! ! D51 D(14,12,21,22) -145.294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.147971 -0.999756 -1.781010 2 6 0 2.331773 -1.022369 -0.704274 3 1 0 1.987635 -1.983984 -0.322814 4 1 0 3.406357 -0.955811 -0.538518 5 6 0 1.632811 0.146370 -0.012317 6 6 0 0.130537 0.183918 -0.330494 7 1 0 0.013162 0.273476 -1.416282 8 1 0 -0.272343 1.101557 0.100107 9 6 0 -0.679223 -1.013479 0.152919 10 1 0 -0.615562 -1.107985 1.238320 11 1 0 -0.281413 -1.940052 -0.267794 12 6 0 -2.142594 -0.955255 -0.240841 13 1 0 -2.279701 -0.801261 -1.310238 14 1 0 -2.670713 -1.852970 0.078373 15 6 0 1.893132 0.117454 1.486739 16 1 0 1.562384 -0.822111 1.927892 17 1 0 1.373521 0.939450 1.978609 18 1 0 2.960853 0.225266 1.673853 19 8 0 2.211806 1.372058 -0.460705 20 1 0 2.039982 1.469521 -1.398687 21 8 0 -2.824949 0.124736 0.436473 22 8 0 -2.871110 1.209941 -0.282349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092545 0.000000 3 H 1.766564 1.090250 0.000000 4 H 1.768970 1.089328 1.765344 0.000000 5 C 2.169625 1.527516 2.181907 2.153406 0.000000 6 C 2.752294 2.537772 2.854588 3.474660 1.536058 7 H 2.512281 2.749933 3.192231 3.714215 2.147216 8 H 3.716455 3.455360 3.847977 4.263032 2.134158 9 C 3.425390 3.130649 2.877557 4.144078 2.591921 10 H 4.094531 3.530976 3.159296 4.399563 2.862286 11 H 3.012621 2.803819 2.270141 3.826444 2.843006 12 C 4.558842 4.498804 4.257205 5.556930 3.939477 13 H 4.457051 4.656369 4.536959 5.740270 4.229699 14 H 5.234977 5.131014 4.677427 6.173834 4.746146 15 C 3.462843 2.508414 2.774789 2.746528 1.521766 16 H 3.759045 2.749611 2.568358 3.082416 2.169637 17 H 4.300584 3.459023 3.770961 3.749715 2.158701 18 H 3.754669 2.758228 3.132829 2.547156 2.147811 19 O 2.715286 2.409771 3.366345 2.617629 1.427795 20 H 2.501032 2.603242 3.617587 2.913607 1.959219 21 O 5.559824 5.404529 5.308877 6.399013 4.480346 22 O 5.685061 5.677255 5.814654 6.645503 4.635667 6 7 8 9 10 6 C 0.000000 7 H 1.095780 0.000000 8 H 1.090775 1.751190 0.000000 9 C 1.524191 2.144305 2.154464 0.000000 10 H 2.164915 3.057882 2.509064 1.091365 0.000000 11 H 2.164460 2.511077 3.063792 1.092608 1.752818 12 C 2.544185 2.745674 2.800814 1.516539 2.131448 13 H 2.782036 2.534467 3.104718 2.178852 3.059180 14 H 3.487561 3.736168 3.805507 2.162483 2.474696 15 C 2.532488 3.462103 2.753268 3.110481 2.803026 16 H 2.857025 3.844984 3.226069 2.865650 2.302322 17 H 2.729065 3.717443 2.502781 3.370583 2.948978 18 H 3.468402 4.270848 3.701097 4.134959 3.841614 19 O 2.400065 2.637052 2.560992 3.798075 4.126901 20 H 2.537674 2.353472 2.780040 3.995853 4.544145 21 O 3.053954 3.392594 2.753746 2.445419 2.654044 22 O 3.172527 3.237560 2.628995 3.152368 3.573893 11 12 13 14 15 11 H 0.000000 12 C 2.105836 0.000000 13 H 2.525210 1.089092 0.000000 14 H 2.415816 1.089358 1.785280 0.000000 15 C 3.469923 4.519106 5.106823 5.166695 0.000000 16 H 3.077405 4.295113 5.024693 4.733128 1.089400 17 H 4.009572 4.569347 5.214654 5.269187 1.089775 18 H 4.355559 5.577173 6.117350 6.211212 1.089342 19 O 4.150112 4.942219 5.061488 5.876257 2.338402 20 H 4.277030 4.971326 4.880976 5.950739 3.189879 21 O 3.350958 1.445940 2.050796 2.015775 4.833569 22 O 4.077892 2.284849 2.334793 3.090584 5.198192 16 17 18 19 20 16 H 0.000000 17 H 1.772382 0.000000 18 H 1.765574 1.767076 0.000000 19 O 3.307797 2.615363 2.536245 0.000000 20 H 4.067653 3.482997 3.440447 0.958557 0.000000 21 O 4.729645 4.546327 5.917493 5.265894 5.370642 22 O 5.354463 4.816845 6.229616 5.088628 5.043056 21 22 21 O 0.000000 22 O 1.302500 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 -2.130812 0.956669 -1.811166 2 6 0 -2.319107 1.008670 -0.736226 3 1 0 -1.973884 1.979245 -0.379224 4 1 0 -3.394566 0.949483 -0.573374 5 6 0 -1.626369 -0.142957 -0.010157 6 6 0 -0.122873 -0.193083 -0.320738 7 1 0 -0.001155 -0.312068 -1.403217 8 1 0 0.275598 -1.099917 0.136058 9 6 0 0.688197 1.014670 0.133860 10 1 0 0.620207 1.138446 1.216050 11 1 0 0.294778 1.930687 -0.313271 12 6 0 2.153052 0.941951 -0.251890 13 1 0 2.294251 0.758940 -1.316170 14 1 0 2.682336 1.846483 0.045396 15 6 0 -1.892952 -0.073113 1.486448 16 1 0 -1.561435 0.877059 1.903655 17 1 0 -1.377742 -0.883009 2.002428 18 1 0 -2.961755 -0.172984 1.671786 19 8 0 -2.206905 -1.378672 -0.427990 20 1 0 -2.031386 -1.501739 -1.362270 21 8 0 2.829493 -0.121308 0.457088 22 8 0 2.875646 -1.225536 -0.232155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9011423 0.7741750 0.7226167 ********************************************************************** 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 -- -19.37542 -19.32262 -19.25056 -10.35579 -10.34953 Alpha occ. eigenvalues -- -10.30511 -10.28895 -10.27940 -10.27357 -1.30894 Alpha occ. eigenvalues -- -1.12958 -0.99257 -0.91516 -0.86337 -0.79668 Alpha occ. eigenvalues -- -0.78652 -0.71984 -0.66523 -0.62593 -0.61613 Alpha occ. eigenvalues -- -0.59062 -0.58148 -0.55927 -0.54112 -0.53165 Alpha occ. eigenvalues -- -0.50260 -0.48661 -0.47868 -0.47479 -0.46138 Alpha occ. eigenvalues -- -0.44535 -0.43381 -0.43170 -0.40458 -0.37032 Alpha occ. eigenvalues -- -0.36935 -0.35472 Alpha virt. eigenvalues -- 0.02481 0.03337 0.03553 0.04271 0.05130 Alpha virt. eigenvalues -- 0.05244 0.05807 0.05932 0.06418 0.07616 Alpha virt. eigenvalues -- 0.07868 0.08441 0.08728 0.10109 0.10594 Alpha virt. eigenvalues -- 0.10771 0.11344 0.11845 0.11990 0.12480 Alpha virt. eigenvalues -- 0.12888 0.13436 0.13588 0.14026 0.14315 Alpha virt. eigenvalues -- 0.14558 0.15051 0.15485 0.15631 0.16279 Alpha virt. eigenvalues -- 0.17153 0.17511 0.17902 0.18600 0.19129 Alpha virt. eigenvalues -- 0.19251 0.19661 0.20853 0.20917 0.21338 Alpha virt. eigenvalues -- 0.21710 0.22860 0.23016 0.23990 0.24306 Alpha virt. eigenvalues -- 0.24443 0.25369 0.25554 0.26026 0.26647 Alpha virt. eigenvalues -- 0.26709 0.27306 0.27509 0.28215 0.28832 Alpha virt. eigenvalues -- 0.29023 0.29591 0.30299 0.30580 0.30798 Alpha virt. eigenvalues -- 0.31257 0.31485 0.32371 0.32658 0.33091 Alpha virt. eigenvalues -- 0.33439 0.34184 0.34468 0.35047 0.35462 Alpha virt. eigenvalues -- 0.35497 0.36538 0.36936 0.37292 0.37526 Alpha virt. eigenvalues -- 0.37910 0.38180 0.38633 0.38906 0.39932 Alpha virt. eigenvalues -- 0.40151 0.40564 0.40870 0.41743 0.41817 Alpha virt. eigenvalues -- 0.42393 0.42869 0.43064 0.43776 0.44363 Alpha virt. eigenvalues -- 0.44525 0.45158 0.45571 0.45934 0.46659 Alpha virt. eigenvalues -- 0.47240 0.47436 0.48086 0.48379 0.49058 Alpha virt. eigenvalues -- 0.49280 0.49912 0.50243 0.50912 0.51621 Alpha virt. eigenvalues -- 0.52015 0.52417 0.53082 0.53196 0.53523 Alpha virt. eigenvalues -- 0.54422 0.54790 0.55098 0.55846 0.56079 Alpha virt. eigenvalues -- 0.56833 0.57304 0.58072 0.58644 0.58712 Alpha virt. eigenvalues -- 0.59369 0.59929 0.60539 0.60943 0.61419 Alpha virt. eigenvalues -- 0.62091 0.62612 0.62905 0.63476 0.64328 Alpha virt. eigenvalues -- 0.65338 0.65823 0.66927 0.67495 0.68086 Alpha virt. eigenvalues -- 0.68716 0.69553 0.70279 0.70854 0.71644 Alpha virt. eigenvalues -- 0.72215 0.72789 0.73435 0.73921 0.74331 Alpha virt. eigenvalues -- 0.75068 0.76231 0.76430 0.78131 0.78293 Alpha virt. eigenvalues -- 0.79095 0.79282 0.80140 0.80478 0.80886 Alpha virt. eigenvalues -- 0.81975 0.82482 0.83381 0.84051 0.84320 Alpha virt. eigenvalues -- 0.84391 0.84881 0.85292 0.85845 0.86416 Alpha virt. eigenvalues -- 0.87008 0.87792 0.88551 0.88673 0.89808 Alpha virt. eigenvalues -- 0.90632 0.90750 0.90986 0.91729 0.92146 Alpha virt. eigenvalues -- 0.92848 0.93467 0.93950 0.94401 0.95039 Alpha virt. eigenvalues -- 0.95373 0.96077 0.96424 0.97106 0.97552 Alpha virt. eigenvalues -- 0.98749 0.99491 0.99712 0.99937 1.00132 Alpha virt. eigenvalues -- 1.00979 1.02815 1.03355 1.03942 1.04312 Alpha virt. eigenvalues -- 1.04871 1.04998 1.05652 1.06439 1.07196 Alpha virt. eigenvalues -- 1.07710 1.08383 1.08662 1.09882 1.10387 Alpha virt. eigenvalues -- 1.10599 1.11349 1.11542 1.12587 1.13020 Alpha virt. eigenvalues -- 1.14228 1.14793 1.15422 1.16503 1.16958 Alpha virt. eigenvalues -- 1.17960 1.18174 1.18518 1.19324 1.19931 Alpha virt. eigenvalues -- 1.20204 1.21288 1.22053 1.22763 1.23059 Alpha virt. eigenvalues -- 1.24649 1.24796 1.25557 1.26194 1.27122 Alpha virt. eigenvalues -- 1.28129 1.28357 1.28909 1.30015 1.30386 Alpha virt. eigenvalues -- 1.31683 1.32590 1.33997 1.34131 1.35215 Alpha virt. eigenvalues -- 1.35847 1.36730 1.37208 1.38613 1.38905 Alpha virt. eigenvalues -- 1.39581 1.40431 1.40971 1.41616 1.42152 Alpha virt. eigenvalues -- 1.42852 1.43335 1.44695 1.44908 1.45421 Alpha virt. eigenvalues -- 1.46413 1.47032 1.47699 1.48271 1.49424 Alpha virt. eigenvalues -- 1.50328 1.50765 1.51512 1.51775 1.52587 Alpha virt. eigenvalues -- 1.53790 1.54096 1.54742 1.55922 1.57221 Alpha virt. eigenvalues -- 1.57563 1.58337 1.58802 1.59123 1.60032 Alpha virt. eigenvalues -- 1.61059 1.61477 1.61878 1.62359 1.63243 Alpha virt. eigenvalues -- 1.63567 1.63887 1.64234 1.65385 1.66394 Alpha virt. eigenvalues -- 1.67281 1.67765 1.68217 1.68387 1.69011 Alpha virt. eigenvalues -- 1.70425 1.70609 1.71505 1.72432 1.72454 Alpha virt. eigenvalues -- 1.73541 1.74468 1.75041 1.75842 1.76384 Alpha virt. eigenvalues -- 1.77019 1.78369 1.79790 1.80231 1.80727 Alpha virt. eigenvalues -- 1.81110 1.82369 1.83175 1.84460 1.85232 Alpha virt. eigenvalues -- 1.86196 1.86587 1.87431 1.87584 1.88175 Alpha virt. eigenvalues -- 1.89024 1.90235 1.91456 1.92148 1.93304 Alpha virt. eigenvalues -- 1.93474 1.93748 1.94737 1.95885 1.97388 Alpha virt. eigenvalues -- 1.98210 1.99585 2.00315 2.01200 2.01980 Alpha virt. eigenvalues -- 2.02603 2.03759 2.04482 2.04609 2.05503 Alpha virt. eigenvalues -- 2.06909 2.07588 2.08368 2.09699 2.10653 Alpha virt. eigenvalues -- 2.11141 2.12354 2.13095 2.14287 2.15147 Alpha virt. eigenvalues -- 2.16676 2.17048 2.17446 2.18414 2.19413 Alpha virt. eigenvalues -- 2.20285 2.20846 2.21852 2.22804 2.23207 Alpha virt. eigenvalues -- 2.23778 2.24440 2.26416 2.26777 2.28599 Alpha virt. eigenvalues -- 2.29792 2.31351 2.31880 2.33672 2.35279 Alpha virt. eigenvalues -- 2.35942 2.37414 2.38933 2.39512 2.41027 Alpha virt. eigenvalues -- 2.43109 2.43169 2.43837 2.45090 2.45922 Alpha virt. eigenvalues -- 2.46952 2.47659 2.49131 2.49949 2.51280 Alpha virt. eigenvalues -- 2.53662 2.55057 2.55610 2.59117 2.60660 Alpha virt. eigenvalues -- 2.61880 2.63795 2.64879 2.66910 2.69999 Alpha virt. eigenvalues -- 2.72399 2.72493 2.75444 2.77554 2.78215 Alpha virt. eigenvalues -- 2.81090 2.81670 2.82482 2.85982 2.86983 Alpha virt. eigenvalues -- 2.89088 2.92339 2.94277 2.95984 2.97324 Alpha virt. eigenvalues -- 2.98438 3.00651 3.02575 3.03669 3.05496 Alpha virt. eigenvalues -- 3.08605 3.11372 3.12363 3.17394 3.19419 Alpha virt. eigenvalues -- 3.23150 3.24660 3.27503 3.28929 3.29422 Alpha virt. eigenvalues -- 3.30902 3.31582 3.33348 3.34788 3.36568 Alpha virt. eigenvalues -- 3.36833 3.38131 3.39342 3.41151 3.42771 Alpha virt. eigenvalues -- 3.43622 3.45071 3.46773 3.47275 3.49234 Alpha virt. eigenvalues -- 3.50770 3.50936 3.52078 3.52510 3.53235 Alpha virt. eigenvalues -- 3.54977 3.55629 3.56400 3.57863 3.59677 Alpha virt. eigenvalues -- 3.60058 3.61216 3.61995 3.63294 3.64008 Alpha virt. eigenvalues -- 3.65349 3.67213 3.67830 3.69248 3.69813 Alpha virt. eigenvalues -- 3.70540 3.71445 3.71733 3.73068 3.75579 Alpha virt. eigenvalues -- 3.76298 3.76695 3.77313 3.79087 3.79933 Alpha virt. eigenvalues -- 3.80803 3.81738 3.82590 3.83754 3.84824 Alpha virt. eigenvalues -- 3.86021 3.87135 3.89224 3.89609 3.90583 Alpha virt. eigenvalues -- 3.91752 3.92184 3.92880 3.95223 3.96519 Alpha virt. eigenvalues -- 3.97529 3.99117 3.99541 4.00012 4.01945 Alpha virt. eigenvalues -- 4.03052 4.03655 4.05379 4.06861 4.08316 Alpha virt. eigenvalues -- 4.09283 4.10185 4.11784 4.13502 4.14342 Alpha virt. eigenvalues -- 4.14825 4.15588 4.16292 4.17728 4.20810 Alpha virt. eigenvalues -- 4.22029 4.22694 4.23968 4.25189 4.26138 Alpha virt. eigenvalues -- 4.26946 4.28184 4.28750 4.30868 4.32618 Alpha virt. eigenvalues -- 4.34747 4.36094 4.38323 4.39655 4.41837 Alpha virt. eigenvalues -- 4.42379 4.43812 4.44324 4.46114 4.46914 Alpha virt. eigenvalues -- 4.47943 4.50621 4.50975 4.51210 4.53436 Alpha virt. eigenvalues -- 4.56108 4.56712 4.58014 4.59439 4.60099 Alpha virt. eigenvalues -- 4.60715 4.62652 4.64213 4.65011 4.66544 Alpha virt. eigenvalues -- 4.67787 4.68590 4.69359 4.69943 4.72071 Alpha virt. eigenvalues -- 4.74388 4.75333 4.77027 4.78471 4.80104 Alpha virt. eigenvalues -- 4.82437 4.83073 4.86098 4.86783 4.88584 Alpha virt. eigenvalues -- 4.89665 4.91473 4.92346 4.92646 4.96503 Alpha virt. eigenvalues -- 4.97482 4.98383 4.99530 5.01086 5.03734 Alpha virt. eigenvalues -- 5.04719 5.07017 5.08986 5.09802 5.11074 Alpha virt. eigenvalues -- 5.12037 5.13030 5.14282 5.15724 5.16912 Alpha virt. eigenvalues -- 5.17897 5.18688 5.21535 5.21886 5.23014 Alpha virt. eigenvalues -- 5.26443 5.27625 5.28039 5.30517 5.32105 Alpha virt. eigenvalues -- 5.33296 5.34280 5.35854 5.36597 5.37252 Alpha virt. eigenvalues -- 5.37723 5.39856 5.41856 5.43302 5.44388 Alpha virt. eigenvalues -- 5.47167 5.48849 5.50316 5.51996 5.54081 Alpha virt. eigenvalues -- 5.56037 5.58702 5.60785 5.62903 5.63643 Alpha virt. eigenvalues -- 5.65844 5.67018 5.72276 5.74698 5.80101 Alpha virt. eigenvalues -- 5.82607 5.85026 5.87533 5.88425 5.90137 Alpha virt. eigenvalues -- 5.91703 5.92401 5.95016 5.96769 5.97720 Alpha virt. eigenvalues -- 5.98883 6.01335 6.05772 6.08250 6.12115 Alpha virt. eigenvalues -- 6.13085 6.15915 6.18443 6.19941 6.23332 Alpha virt. eigenvalues -- 6.29054 6.32659 6.38977 6.43662 6.48405 Alpha virt. eigenvalues -- 6.51771 6.54282 6.58492 6.59751 6.60275 Alpha virt. eigenvalues -- 6.63183 6.66211 6.66593 6.68787 6.69431 Alpha virt. eigenvalues -- 6.70145 6.72322 6.78589 6.79915 6.80726 Alpha virt. eigenvalues -- 6.81760 6.88719 6.93407 6.97515 7.06073 Alpha virt. eigenvalues -- 7.07522 7.12727 7.15941 7.19194 7.21418 Alpha virt. eigenvalues -- 7.23805 7.25680 7.33673 7.36608 7.46327 Alpha virt. eigenvalues -- 7.55774 7.65101 7.78218 7.87246 7.96430 Alpha virt. eigenvalues -- 8.24640 8.33688 13.40078 14.75237 16.68818 Alpha virt. eigenvalues -- 17.37061 17.57380 17.74114 18.09929 18.39556 Alpha virt. eigenvalues -- 19.55587 Beta occ. eigenvalues -- -19.36647 -19.30578 -19.25056 -10.35609 -10.34949 Beta occ. eigenvalues -- -10.30479 -10.28895 -10.27939 -10.27357 -1.28057 Beta occ. eigenvalues -- -1.12957 -0.96485 -0.91029 -0.85712 -0.79665 Beta occ. eigenvalues -- -0.78040 -0.71489 -0.66486 -0.60775 -0.60547 Beta occ. eigenvalues -- -0.58530 -0.55772 -0.54899 -0.53951 -0.52080 Beta occ. eigenvalues -- -0.49792 -0.47826 -0.47429 -0.46156 -0.45110 Beta occ. eigenvalues -- -0.44383 -0.43261 -0.43111 -0.40290 -0.36126 Beta occ. eigenvalues -- -0.34974 Beta virt. eigenvalues -- -0.03146 0.02536 0.03345 0.03592 0.04281 Beta virt. eigenvalues -- 0.05175 0.05257 0.05816 0.05957 0.06453 Beta virt. eigenvalues -- 0.07644 0.07892 0.08497 0.08741 0.10117 Beta virt. eigenvalues -- 0.10613 0.10806 0.11435 0.11874 0.12014 Beta virt. eigenvalues -- 0.12490 0.12890 0.13514 0.13630 0.14154 Beta virt. eigenvalues -- 0.14331 0.14628 0.15160 0.15606 0.15772 Beta virt. eigenvalues -- 0.16330 0.17194 0.17513 0.17981 0.18611 Beta virt. eigenvalues -- 0.19237 0.19298 0.19712 0.20916 0.20994 Beta virt. eigenvalues -- 0.21498 0.21728 0.22975 0.23558 0.24012 Beta virt. eigenvalues -- 0.24368 0.24523 0.25402 0.25727 0.26056 Beta virt. eigenvalues -- 0.26737 0.26856 0.27461 0.27571 0.28342 Beta virt. eigenvalues -- 0.28876 0.29124 0.29646 0.30349 0.30719 Beta virt. eigenvalues -- 0.30823 0.31361 0.31648 0.32394 0.32669 Beta virt. eigenvalues -- 0.33135 0.33474 0.34285 0.34502 0.35066 Beta virt. eigenvalues -- 0.35486 0.35585 0.36560 0.36999 0.37329 Beta virt. eigenvalues -- 0.37554 0.37937 0.38204 0.38682 0.39029 Beta virt. eigenvalues -- 0.39938 0.40166 0.40581 0.40916 0.41793 Beta virt. eigenvalues -- 0.41824 0.42433 0.42878 0.43102 0.43788 Beta virt. eigenvalues -- 0.44410 0.44547 0.45169 0.45628 0.45957 Beta virt. eigenvalues -- 0.46699 0.47275 0.47506 0.48134 0.48419 Beta virt. eigenvalues -- 0.49093 0.49297 0.49944 0.50259 0.50917 Beta virt. eigenvalues -- 0.51641 0.52039 0.52464 0.53101 0.53209 Beta virt. eigenvalues -- 0.53527 0.54448 0.54834 0.55133 0.55941 Beta virt. eigenvalues -- 0.56113 0.56885 0.57386 0.58112 0.58657 Beta virt. eigenvalues -- 0.58749 0.59438 0.59953 0.60666 0.60979 Beta virt. eigenvalues -- 0.61446 0.62115 0.62642 0.62957 0.63590 Beta virt. eigenvalues -- 0.64343 0.65428 0.65850 0.66971 0.67524 Beta virt. eigenvalues -- 0.68140 0.68794 0.69590 0.70299 0.70911 Beta virt. eigenvalues -- 0.71694 0.72246 0.72792 0.73468 0.73937 Beta virt. eigenvalues -- 0.74414 0.75101 0.76281 0.76573 0.78304 Beta virt. eigenvalues -- 0.78343 0.79152 0.79301 0.80193 0.80563 Beta virt. eigenvalues -- 0.80960 0.82022 0.82580 0.83466 0.84090 Beta virt. eigenvalues -- 0.84390 0.84599 0.84899 0.85376 0.85888 Beta virt. eigenvalues -- 0.86527 0.87173 0.87818 0.88659 0.88747 Beta virt. eigenvalues -- 0.89855 0.90791 0.90804 0.91036 0.91849 Beta virt. eigenvalues -- 0.92206 0.92902 0.93584 0.94017 0.94430 Beta virt. eigenvalues -- 0.95159 0.95540 0.96109 0.96516 0.97211 Beta virt. eigenvalues -- 0.97671 0.98840 0.99528 0.99822 1.00018 Beta virt. eigenvalues -- 1.00177 1.01019 1.02837 1.03441 1.04007 Beta virt. eigenvalues -- 1.04375 1.04919 1.05111 1.05705 1.06693 Beta virt. eigenvalues -- 1.07221 1.07841 1.08470 1.08707 1.09935 Beta virt. eigenvalues -- 1.10451 1.10638 1.11460 1.11668 1.12610 Beta virt. eigenvalues -- 1.13160 1.14309 1.14814 1.15477 1.16509 Beta virt. eigenvalues -- 1.17005 1.18047 1.18273 1.18530 1.19356 Beta virt. eigenvalues -- 1.20039 1.20241 1.21342 1.22250 1.22789 Beta virt. eigenvalues -- 1.23149 1.24686 1.24854 1.25583 1.26274 Beta virt. eigenvalues -- 1.27137 1.28158 1.28488 1.28959 1.30078 Beta virt. eigenvalues -- 1.30421 1.31698 1.32609 1.34064 1.34228 Beta virt. eigenvalues -- 1.35242 1.35878 1.36793 1.37331 1.38666 Beta virt. eigenvalues -- 1.38965 1.39651 1.40472 1.41010 1.41642 Beta virt. eigenvalues -- 1.42211 1.42928 1.43400 1.44735 1.44991 Beta virt. eigenvalues -- 1.45511 1.46445 1.47142 1.47744 1.48300 Beta virt. eigenvalues -- 1.49441 1.50353 1.50894 1.51550 1.51828 Beta virt. eigenvalues -- 1.52653 1.53804 1.54181 1.54880 1.56048 Beta virt. eigenvalues -- 1.57270 1.57597 1.58426 1.58854 1.59159 Beta virt. eigenvalues -- 1.60109 1.61145 1.61613 1.61915 1.62455 Beta virt. eigenvalues -- 1.63256 1.63617 1.64027 1.64291 1.65443 Beta virt. eigenvalues -- 1.66425 1.67314 1.67815 1.68263 1.68471 Beta virt. eigenvalues -- 1.69085 1.70467 1.70691 1.71600 1.72466 Beta virt. eigenvalues -- 1.72486 1.73629 1.74560 1.75109 1.75883 Beta virt. eigenvalues -- 1.76451 1.77057 1.78491 1.79881 1.80274 Beta virt. eigenvalues -- 1.80762 1.81127 1.82474 1.83198 1.84482 Beta virt. eigenvalues -- 1.85281 1.86237 1.86712 1.87487 1.87618 Beta virt. eigenvalues -- 1.88293 1.89144 1.90305 1.91552 1.92290 Beta virt. eigenvalues -- 1.93391 1.93542 1.93798 1.94833 1.95945 Beta virt. eigenvalues -- 1.97565 1.98305 1.99695 2.00476 2.01352 Beta virt. eigenvalues -- 2.02206 2.03024 2.03844 2.04614 2.04754 Beta virt. eigenvalues -- 2.05630 2.07103 2.07666 2.08585 2.09901 Beta virt. eigenvalues -- 2.11091 2.11356 2.12620 2.13404 2.14567 Beta virt. eigenvalues -- 2.15460 2.16824 2.17459 2.18056 2.18751 Beta virt. eigenvalues -- 2.19625 2.20516 2.21163 2.22013 2.22995 Beta virt. eigenvalues -- 2.23605 2.24262 2.24999 2.26709 2.26940 Beta virt. eigenvalues -- 2.28730 2.30027 2.31505 2.32437 2.33953 Beta virt. eigenvalues -- 2.35453 2.36365 2.37732 2.39150 2.39843 Beta virt. eigenvalues -- 2.41131 2.43233 2.43612 2.43995 2.45439 Beta virt. eigenvalues -- 2.46538 2.47119 2.47846 2.49252 2.50197 Beta virt. eigenvalues -- 2.51715 2.53868 2.55188 2.55994 2.59305 Beta virt. eigenvalues -- 2.60951 2.61973 2.64024 2.65039 2.67131 Beta virt. eigenvalues -- 2.70097 2.72634 2.72714 2.75817 2.77971 Beta virt. eigenvalues -- 2.78553 2.81311 2.81820 2.82992 2.86199 Beta virt. eigenvalues -- 2.87055 2.89340 2.92510 2.94690 2.96351 Beta virt. eigenvalues -- 2.97525 2.98593 3.00872 3.02932 3.03912 Beta virt. eigenvalues -- 3.05579 3.08678 3.11489 3.12551 3.17510 Beta virt. eigenvalues -- 3.19598 3.23866 3.24771 3.27566 3.29066 Beta virt. eigenvalues -- 3.30089 3.31029 3.31652 3.33800 3.35423 Beta virt. eigenvalues -- 3.36774 3.37121 3.38292 3.39463 3.41189 Beta virt. eigenvalues -- 3.42809 3.43740 3.45203 3.46831 3.47366 Beta virt. eigenvalues -- 3.49267 3.50786 3.50963 3.52169 3.52547 Beta virt. eigenvalues -- 3.53281 3.55091 3.55665 3.56439 3.57879 Beta virt. eigenvalues -- 3.59715 3.60070 3.61274 3.62041 3.63364 Beta virt. eigenvalues -- 3.64044 3.65444 3.67227 3.67869 3.69290 Beta virt. eigenvalues -- 3.69851 3.70576 3.71473 3.71768 3.73110 Beta virt. eigenvalues -- 3.75593 3.76350 3.76712 3.77345 3.79122 Beta virt. eigenvalues -- 3.79998 3.80870 3.81811 3.82631 3.83808 Beta virt. eigenvalues -- 3.84878 3.86102 3.87195 3.89264 3.89659 Beta virt. eigenvalues -- 3.90669 3.91780 3.92215 3.92908 3.95272 Beta virt. eigenvalues -- 3.96604 3.97699 3.99167 3.99601 4.00051 Beta virt. eigenvalues -- 4.02117 4.03131 4.03733 4.05480 4.06879 Beta virt. eigenvalues -- 4.08347 4.09318 4.10277 4.11942 4.13561 Beta virt. eigenvalues -- 4.14571 4.14938 4.15635 4.16421 4.17858 Beta virt. eigenvalues -- 4.20918 4.22076 4.22810 4.24154 4.25289 Beta virt. eigenvalues -- 4.26361 4.27000 4.28255 4.28830 4.30980 Beta virt. eigenvalues -- 4.32805 4.34938 4.36335 4.38904 4.39766 Beta virt. eigenvalues -- 4.41931 4.43029 4.44377 4.44683 4.46406 Beta virt. eigenvalues -- 4.47224 4.48654 4.51052 4.51062 4.51276 Beta virt. eigenvalues -- 4.53603 4.56141 4.56761 4.58667 4.59505 Beta virt. eigenvalues -- 4.60294 4.60790 4.62799 4.64278 4.65222 Beta virt. eigenvalues -- 4.66771 4.68320 4.68699 4.69561 4.70109 Beta virt. eigenvalues -- 4.72212 4.74420 4.75525 4.77096 4.78734 Beta virt. eigenvalues -- 4.80172 4.82525 4.83515 4.86416 4.86891 Beta virt. eigenvalues -- 4.88631 4.89706 4.91566 4.92417 4.92754 Beta virt. eigenvalues -- 4.96573 4.97557 4.98506 4.99614 5.01123 Beta virt. eigenvalues -- 5.03779 5.04777 5.07153 5.09059 5.09951 Beta virt. eigenvalues -- 5.11266 5.12071 5.13082 5.14417 5.15765 Beta virt. eigenvalues -- 5.16949 5.17995 5.18713 5.21566 5.21930 Beta virt. eigenvalues -- 5.23090 5.26561 5.27680 5.28106 5.30546 Beta virt. eigenvalues -- 5.32163 5.33317 5.34324 5.35889 5.36647 Beta virt. eigenvalues -- 5.37271 5.37750 5.39899 5.41932 5.43340 Beta virt. eigenvalues -- 5.44407 5.47191 5.48879 5.50391 5.52046 Beta virt. eigenvalues -- 5.54114 5.56087 5.58828 5.60871 5.62932 Beta virt. eigenvalues -- 5.63686 5.66119 5.67295 5.72506 5.74798 Beta virt. eigenvalues -- 5.80380 5.82674 5.85141 5.87885 5.89446 Beta virt. eigenvalues -- 5.90384 5.92020 5.92800 5.95141 5.97409 Beta virt. eigenvalues -- 5.98093 5.99012 6.01369 6.06702 6.08315 Beta virt. eigenvalues -- 6.12514 6.13205 6.16544 6.20121 6.21088 Beta virt. eigenvalues -- 6.26892 6.30779 6.34689 6.39455 6.45637 Beta virt. eigenvalues -- 6.48865 6.53793 6.55893 6.59893 6.60106 Beta virt. eigenvalues -- 6.61312 6.63360 6.66590 6.67499 6.68839 Beta virt. eigenvalues -- 6.69517 6.72174 6.72531 6.79628 6.80926 Beta virt. eigenvalues -- 6.84890 6.86827 6.90231 6.96581 7.00646 Beta virt. eigenvalues -- 7.06099 7.07565 7.17004 7.18310 7.19317 Beta virt. eigenvalues -- 7.22555 7.25461 7.26715 7.35106 7.36727 Beta virt. eigenvalues -- 7.49319 7.55825 7.65107 7.79138 7.88597 Beta virt. eigenvalues -- 7.96436 8.25661 8.33710 13.42880 14.76732 Beta virt. eigenvalues -- 16.68824 17.37066 17.57403 17.74118 18.09936 Beta virt. eigenvalues -- 18.39565 19.55591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.389783 0.444269 -0.009656 0.005006 -0.081325 -0.037229 2 C 0.444269 6.555386 0.326355 0.506146 -0.212400 -0.096618 3 H -0.009656 0.326355 0.373560 -0.023809 0.016442 -0.016964 4 H 0.005006 0.506146 -0.023809 0.432183 -0.079470 0.014038 5 C -0.081325 -0.212400 0.016442 -0.079470 6.152934 -0.077121 6 C -0.037229 -0.096618 -0.016964 0.014038 -0.077121 6.106203 7 H -0.034951 -0.068436 0.006165 -0.004235 -0.222678 0.364909 8 H -0.003817 -0.013099 0.004514 -0.000319 -0.179147 0.372013 9 C 0.008922 -0.012547 -0.001527 -0.000227 0.166475 -0.038208 10 H 0.002608 0.000608 -0.001778 0.000226 0.032730 -0.027998 11 H 0.002318 -0.005418 -0.004917 -0.001882 -0.015347 -0.022530 12 C -0.000336 -0.006486 -0.003309 -0.000041 -0.063337 0.014409 13 H 0.000478 -0.000550 0.000081 -0.000248 0.019719 -0.017718 14 H -0.000283 -0.000584 -0.000631 -0.000057 -0.013099 0.015783 15 C 0.011990 0.024377 -0.008399 -0.045913 -0.595393 -0.099366 16 H -0.005066 -0.031756 0.003514 -0.003266 -0.074263 0.021338 17 H 0.002386 0.022876 -0.002455 -0.001189 -0.062435 -0.047398 18 H 0.000527 -0.025787 -0.000967 -0.010439 -0.101530 0.002343 19 O 0.013153 0.042257 -0.003010 0.007937 -0.755262 0.117241 20 H 0.007513 0.018943 -0.002082 0.013120 0.062537 -0.009575 21 O 0.000397 0.001966 0.000230 -0.000043 0.009534 0.030470 22 O -0.000062 -0.002200 -0.000090 -0.000133 -0.009536 0.050011 7 8 9 10 11 12 1 H -0.034951 -0.003817 0.008922 0.002608 0.002318 -0.000336 2 C -0.068436 -0.013099 -0.012547 0.000608 -0.005418 -0.006486 3 H 0.006165 0.004514 -0.001527 -0.001778 -0.004917 -0.003309 4 H -0.004235 -0.000319 -0.000227 0.000226 -0.001882 -0.000041 5 C -0.222678 -0.179147 0.166475 0.032730 -0.015347 -0.063337 6 C 0.364909 0.372013 -0.038208 -0.027998 -0.022530 0.014409 7 H 0.644400 0.076683 -0.089591 -0.013822 0.004521 0.020657 8 H 0.076683 0.583735 -0.084949 -0.012011 0.011253 0.021805 9 C -0.089591 -0.084949 5.965693 0.437888 0.432498 -0.269380 10 H -0.013822 -0.012011 0.437888 0.456869 0.002336 -0.059460 11 H 0.004521 0.011253 0.432498 0.002336 0.435333 -0.057563 12 C 0.020657 0.021805 -0.269380 -0.059460 -0.057563 5.987605 13 H -0.020153 -0.000034 -0.015825 0.019608 -0.006384 0.338901 14 H 0.010190 -0.000674 -0.090850 -0.040756 -0.018682 0.423635 15 C 0.037269 -0.026531 -0.023989 -0.008434 0.009069 0.006763 16 H 0.009063 0.005622 -0.012653 -0.008964 -0.003253 0.005777 17 H 0.007240 -0.011136 0.004406 -0.003866 0.000848 0.004048 18 H -0.002613 -0.006369 0.001812 0.000728 0.001772 -0.001207 19 O 0.049059 0.029283 -0.017868 -0.002598 0.001502 0.003645 20 H -0.023695 0.012584 0.000141 0.001074 0.000728 -0.001527 21 O -0.010709 -0.026689 0.064989 -0.004629 0.013625 -0.091289 22 O 0.016723 -0.075775 -0.012699 0.009046 -0.007647 -0.020235 13 14 15 16 17 18 1 H 0.000478 -0.000283 0.011990 -0.005066 0.002386 0.000527 2 C -0.000550 -0.000584 0.024377 -0.031756 0.022876 -0.025787 3 H 0.000081 -0.000631 -0.008399 0.003514 -0.002455 -0.000967 4 H -0.000248 -0.000057 -0.045913 -0.003266 -0.001189 -0.010439 5 C 0.019719 -0.013099 -0.595393 -0.074263 -0.062435 -0.101530 6 C -0.017718 0.015783 -0.099366 0.021338 -0.047398 0.002343 7 H -0.020153 0.010190 0.037269 0.009063 0.007240 -0.002613 8 H -0.000034 -0.000674 -0.026531 0.005622 -0.011136 -0.006369 9 C -0.015825 -0.090850 -0.023989 -0.012653 0.004406 0.001812 10 H 0.019608 -0.040756 -0.008434 -0.008964 -0.003866 0.000728 11 H -0.006384 -0.018682 0.009069 -0.003253 0.000848 0.001772 12 C 0.338901 0.423635 0.006763 0.005777 0.004048 -0.001207 13 H 0.460330 -0.070809 -0.001632 -0.000277 0.000024 -0.000028 14 H -0.070809 0.502760 0.003092 0.000931 0.000184 -0.000058 15 C -0.001632 0.003092 6.661183 0.360580 0.439608 0.507380 16 H -0.000277 0.000931 0.360580 0.366421 0.003025 -0.010987 17 H 0.000024 0.000184 0.439608 0.003025 0.415824 -0.012840 18 H -0.000028 -0.000058 0.507380 -0.010987 -0.012840 0.434203 19 O -0.000693 0.000615 0.062910 0.006891 0.024741 0.031068 20 H -0.000451 -0.000251 -0.050935 -0.001080 -0.009548 -0.003474 21 O -0.084752 0.063993 -0.005996 -0.001914 -0.001915 0.000219 22 O -0.000710 0.000986 -0.000800 0.000087 -0.000190 0.000068 19 20 21 22 1 H 0.013153 0.007513 0.000397 -0.000062 2 C 0.042257 0.018943 0.001966 -0.002200 3 H -0.003010 -0.002082 0.000230 -0.000090 4 H 0.007937 0.013120 -0.000043 -0.000133 5 C -0.755262 0.062537 0.009534 -0.009536 6 C 0.117241 -0.009575 0.030470 0.050011 7 H 0.049059 -0.023695 -0.010709 0.016723 8 H 0.029283 0.012584 -0.026689 -0.075775 9 C -0.017868 0.000141 0.064989 -0.012699 10 H -0.002598 0.001074 -0.004629 0.009046 11 H 0.001502 0.000728 0.013625 -0.007647 12 C 0.003645 -0.001527 -0.091289 -0.020235 13 H -0.000693 -0.000451 -0.084752 -0.000710 14 H 0.000615 -0.000251 0.063993 0.000986 15 C 0.062910 -0.050935 -0.005996 -0.000800 16 H 0.006891 -0.001080 -0.001914 0.000087 17 H 0.024741 -0.009548 -0.001915 -0.000190 18 H 0.031068 -0.003474 0.000219 0.000068 19 O 9.167923 0.144206 -0.001631 0.000972 20 H 0.144206 0.697779 0.000463 -0.000161 21 O -0.001631 0.000463 8.533216 -0.291240 22 O 0.000972 -0.000161 -0.291240 8.670920 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000358 -0.003324 0.001150 -0.001723 0.002979 -0.001538 2 C -0.003324 0.017478 -0.002640 0.006932 -0.009301 0.003177 3 H 0.001150 -0.002640 -0.000109 -0.001633 0.003411 -0.001865 4 H -0.001723 0.006932 -0.001633 0.005546 -0.007536 0.001302 5 C 0.002979 -0.009301 0.003411 -0.007536 0.010845 0.002287 6 C -0.001538 0.003177 -0.001865 0.001302 0.002287 0.009659 7 H 0.000918 -0.002467 0.000065 -0.000304 -0.002483 0.003700 8 H 0.000705 -0.005430 -0.000112 -0.000839 0.001156 -0.017521 9 C 0.000262 -0.002040 0.001474 -0.001611 -0.001717 -0.000019 10 H -0.000091 -0.000503 0.000098 -0.000128 0.000166 -0.000424 11 H 0.001194 -0.005560 -0.000742 -0.001260 0.007950 -0.007997 12 C 0.000332 -0.002212 0.000165 -0.000324 0.001162 0.001592 13 H -0.000058 0.001076 0.000197 0.000045 -0.003017 0.001138 14 H -0.000016 0.000393 0.000287 -0.000010 -0.002633 -0.000515 15 C 0.000124 0.001639 0.000142 0.000399 0.000111 0.003546 16 H -0.000090 0.000999 0.000090 0.000493 -0.001962 0.002360 17 H -0.000031 0.001601 0.000146 0.000365 -0.000770 0.004005 18 H -0.000014 -0.000493 -0.000163 -0.000310 0.001001 -0.003099 19 O -0.000319 0.001296 -0.000309 0.000788 0.000086 -0.000143 20 H -0.000108 -0.000782 -0.000048 -0.000191 0.001329 -0.001132 21 O 0.000046 -0.000977 -0.000146 -0.000039 0.005172 -0.005667 22 O -0.000009 0.001111 0.000086 0.000048 -0.003707 0.012464 7 8 9 10 11 12 1 H 0.000918 0.000705 0.000262 -0.000091 0.001194 0.000332 2 C -0.002467 -0.005430 -0.002040 -0.000503 -0.005560 -0.002212 3 H 0.000065 -0.000112 0.001474 0.000098 -0.000742 0.000165 4 H -0.000304 -0.000839 -0.001611 -0.000128 -0.001260 -0.000324 5 C -0.002483 0.001156 -0.001717 0.000166 0.007950 0.001162 6 C 0.003700 -0.017521 -0.000019 -0.000424 -0.007997 0.001592 7 H 0.001863 0.001722 -0.002692 0.002277 -0.000234 0.000290 8 H 0.001722 0.036882 -0.016923 0.004547 0.008807 0.006196 9 C -0.002692 -0.016923 0.046288 -0.009002 -0.016197 -0.004838 10 H 0.002277 0.004547 -0.009002 -0.006439 0.008507 0.002104 11 H -0.000234 0.008807 -0.016197 0.008507 0.028302 -0.001462 12 C 0.000290 0.006196 -0.004838 0.002104 -0.001462 0.011383 13 H -0.000671 -0.005243 0.012937 -0.001974 -0.001830 0.000588 14 H -0.000911 -0.004464 0.008897 -0.000499 -0.012812 -0.019358 15 C -0.001535 -0.005300 0.003432 0.000167 -0.002914 -0.001238 16 H 0.000028 -0.000956 -0.000268 -0.000407 -0.000816 0.000060 17 H -0.000448 -0.003494 -0.000592 0.000317 -0.000653 -0.000725 18 H 0.000025 0.000812 0.000680 -0.000181 0.000047 0.000183 19 O 0.000327 -0.001729 -0.000207 -0.000014 -0.000556 -0.000160 20 H 0.000273 0.000641 0.000198 -0.000027 0.000048 0.000119 21 O 0.001702 0.018537 -0.018195 0.003911 0.004905 -0.024964 22 O 0.000298 -0.023466 0.011949 -0.002812 -0.002236 0.016878 13 14 15 16 17 18 1 H -0.000058 -0.000016 0.000124 -0.000090 -0.000031 -0.000014 2 C 0.001076 0.000393 0.001639 0.000999 0.001601 -0.000493 3 H 0.000197 0.000287 0.000142 0.000090 0.000146 -0.000163 4 H 0.000045 -0.000010 0.000399 0.000493 0.000365 -0.000310 5 C -0.003017 -0.002633 0.000111 -0.001962 -0.000770 0.001001 6 C 0.001138 -0.000515 0.003546 0.002360 0.004005 -0.003099 7 H -0.000671 -0.000911 -0.001535 0.000028 -0.000448 0.000025 8 H -0.005243 -0.004464 -0.005300 -0.000956 -0.003494 0.000812 9 C 0.012937 0.008897 0.003432 -0.000268 -0.000592 0.000680 10 H -0.001974 -0.000499 0.000167 -0.000407 0.000317 -0.000181 11 H -0.001830 -0.012812 -0.002914 -0.000816 -0.000653 0.000047 12 C 0.000588 -0.019358 -0.001238 0.000060 -0.000725 0.000183 13 H -0.006242 0.006104 0.000277 -0.000042 0.000061 0.000013 14 H 0.006104 0.024873 0.000762 0.000092 -0.000022 0.000052 15 C 0.000277 0.000762 -0.001740 -0.000946 -0.001251 0.002892 16 H -0.000042 0.000092 -0.000946 0.000428 -0.000171 0.000518 17 H 0.000061 -0.000022 -0.001251 -0.000171 -0.001243 0.001618 18 H 0.000013 0.000052 0.002892 0.000518 0.001618 -0.002900 19 O 0.000170 0.000045 0.000648 0.000366 0.000705 -0.000586 20 H 0.000034 0.000016 0.000262 0.000023 0.000008 -0.000064 21 O -0.001552 0.004751 -0.001774 -0.000144 -0.000090 -0.000073 22 O -0.006258 -0.001196 0.002083 0.000184 0.000462 -0.000007 19 20 21 22 1 H -0.000319 -0.000108 0.000046 -0.000009 2 C 0.001296 -0.000782 -0.000977 0.001111 3 H -0.000309 -0.000048 -0.000146 0.000086 4 H 0.000788 -0.000191 -0.000039 0.000048 5 C 0.000086 0.001329 0.005172 -0.003707 6 C -0.000143 -0.001132 -0.005667 0.012464 7 H 0.000327 0.000273 0.001702 0.000298 8 H -0.001729 0.000641 0.018537 -0.023466 9 C -0.000207 0.000198 -0.018195 0.011949 10 H -0.000014 -0.000027 0.003911 -0.002812 11 H -0.000556 0.000048 0.004905 -0.002236 12 C -0.000160 0.000119 -0.024964 0.016878 13 H 0.000170 0.000034 -0.001552 -0.006258 14 H 0.000045 0.000016 0.004751 -0.001196 15 C 0.000648 0.000262 -0.001774 0.002083 16 H 0.000366 0.000023 -0.000144 0.000184 17 H 0.000705 0.000008 -0.000090 0.000462 18 H -0.000586 -0.000064 -0.000073 -0.000007 19 O 0.000445 -0.000586 -0.000323 0.000392 20 H -0.000586 0.000000 -0.000007 -0.000106 21 O -0.000323 -0.000007 0.468035 -0.159756 22 O 0.000392 -0.000106 -0.159756 0.853695 Mulliken charges and spin densities: 1 2 1 H 0.283377 0.000034 2 C -1.467301 -0.000027 3 H 0.348733 -0.000456 4 H 0.192615 0.000009 5 C 2.081972 0.004533 6 C -0.618033 0.005312 7 H 0.244004 0.001741 8 H 0.323059 -0.005471 9 C -0.412512 0.011816 10 H 0.220595 -0.000408 11 H 0.227822 0.004492 12 C -0.253076 -0.014228 13 H 0.381121 -0.004246 14 H 0.214566 0.003837 15 C -1.256832 -0.000212 16 H 0.370231 -0.000161 17 H 0.227761 -0.000202 18 H 0.196180 -0.000050 19 O -0.922337 0.000338 20 H 0.143689 -0.000100 21 O -0.198295 0.293350 22 O -0.327336 0.700097 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.642577 -0.000439 5 C 2.081972 0.004533 6 C -0.050971 0.001583 9 C 0.035904 0.015900 12 C 0.342611 -0.014637 15 C -0.462660 -0.000626 19 O -0.778648 0.000238 21 O -0.198295 0.293350 22 O -0.327336 0.700097 Electronic spatial extent (au): = 1657.1030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6165 Y= 3.4537 Z= -1.1597 Tot= 3.6950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6390 YY= -57.8833 ZZ= -53.0669 XY= 3.5191 XZ= 0.0293 YZ= 1.2304 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1093 YY= 0.6464 ZZ= 5.4629 XY= 3.5191 XZ= 0.0293 YZ= 1.2304 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5397 YYY= -0.8672 ZZZ= -7.1141 XYY= 9.3374 XXY= 23.0766 XXZ= -5.7736 XZZ= -0.8529 YZZ= -7.2282 YYZ= -2.1377 XYZ= -3.9092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1549.1312 YYYY= -351.5824 ZZZZ= -250.0878 XXXY= 26.6975 XXXZ= -9.2729 YYYX= 5.9301 YYYZ= 10.9347 ZZZX= 15.0911 ZZZY= 10.4060 XXYY= -326.4547 XXZZ= -281.8847 YYZZ= -93.8264 XXYZ= 5.8559 YYXZ= 8.5846 ZZXY= 11.7807 N-N= 4.886918309708D+02 E-N=-2.057459340464D+03 KE= 4.593154350738D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00375 0.00134 0.00125 2 C(13) -0.00013 -0.15040 -0.05367 -0.05017 3 H(1) 0.00000 0.02061 0.00735 0.00687 4 H(1) -0.00001 -0.06456 -0.02304 -0.02153 5 C(13) 0.00142 1.59158 0.56792 0.53089 6 C(13) 0.00005 0.05909 0.02108 0.01971 7 H(1) 0.00005 0.21436 0.07649 0.07150 8 H(1) 0.00038 1.67657 0.59824 0.55924 9 C(13) 0.01291 14.51674 5.17993 4.84226 10 H(1) -0.00005 -0.24305 -0.08673 -0.08107 11 H(1) 0.00076 3.39403 1.21107 1.13213 12 C(13) -0.01101 -12.38177 -4.41812 -4.13011 13 H(1) 0.00101 4.50904 1.60894 1.50405 14 H(1) 0.00206 9.19184 3.27988 3.06607 15 C(13) -0.00006 -0.06820 -0.02434 -0.02275 16 H(1) 0.00000 -0.00662 -0.00236 -0.00221 17 H(1) 0.00000 0.01293 0.00461 0.00431 18 H(1) 0.00000 0.00471 0.00168 0.00157 19 O(17) -0.00003 0.01787 0.00638 0.00596 20 H(1) 0.00000 0.00793 0.00283 0.00264 21 O(17) 0.04170 -25.28111 -9.02093 -8.43287 22 O(17) 0.03982 -24.13720 -8.61275 -8.05130 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001094 -0.000576 -0.000518 2 Atom 0.001198 -0.000175 -0.001023 3 Atom 0.001161 -0.000249 -0.000913 4 Atom 0.000973 -0.000408 -0.000566 5 Atom 0.005370 -0.002680 -0.002690 6 Atom 0.009059 -0.004055 -0.005004 7 Atom 0.004717 -0.003202 -0.001515 8 Atom 0.014430 -0.006384 -0.008046 9 Atom 0.024639 -0.009548 -0.015091 10 Atom 0.002505 -0.000974 -0.001532 11 Atom 0.000844 0.002140 -0.002984 12 Atom -0.000163 0.009649 -0.009486 13 Atom -0.007780 0.006019 0.001762 14 Atom -0.008083 0.015294 -0.007211 15 Atom 0.001923 -0.001066 -0.000856 16 Atom 0.001424 -0.000793 -0.000632 17 Atom 0.002003 -0.001379 -0.000624 18 Atom 0.001133 -0.000635 -0.000498 19 Atom 0.003008 -0.001547 -0.001461 20 Atom 0.001868 -0.001030 -0.000838 21 Atom 1.106907 -0.617504 -0.489403 22 Atom 2.076402 -1.178972 -0.897430 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000687 0.000768 -0.000262 2 Atom -0.000827 0.000362 -0.000185 3 Atom -0.001066 0.000240 -0.000080 4 Atom -0.000416 0.000158 -0.000047 5 Atom -0.000786 -0.000660 0.000061 6 Atom -0.004130 0.002511 -0.000423 7 Atom -0.002065 0.004605 -0.000793 8 Atom 0.000551 -0.001348 0.000516 9 Atom -0.011816 -0.000834 0.000599 10 Atom -0.005989 -0.004519 0.003035 11 Atom -0.004058 0.000842 -0.001506 12 Atom -0.008898 0.006116 -0.006995 13 Atom -0.006053 0.005806 -0.012780 14 Atom -0.002567 -0.000174 -0.002701 15 Atom -0.000437 -0.000982 0.000144 16 Atom -0.000908 -0.001124 0.000404 17 Atom 0.000092 -0.001656 -0.000029 18 Atom -0.000180 -0.000538 0.000057 19 Atom 0.000356 0.000424 0.000028 20 Atom 0.000360 0.000857 0.000160 21 Atom 0.596468 -0.808654 -0.296152 22 Atom 1.114639 -1.461442 -0.471244 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.445 -0.159 -0.148 -0.4714 -0.5911 0.6546 1 H(1) Bbb -0.0008 -0.433 -0.154 -0.144 -0.0018 0.7428 0.6695 Bcc 0.0016 0.878 0.313 0.293 0.8819 -0.3144 0.3512 Baa -0.0011 -0.146 -0.052 -0.049 -0.1247 0.0879 0.9883 2 C(13) Bbb -0.0006 -0.076 -0.027 -0.025 0.4291 0.9029 -0.0262 Bcc 0.0016 0.221 0.079 0.074 0.8946 -0.4208 0.1504 Baa -0.0010 -0.507 -0.181 -0.169 -0.2278 -0.2385 0.9440 3 H(1) Bbb -0.0008 -0.431 -0.154 -0.144 0.4215 0.8498 0.3164 Bcc 0.0018 0.938 0.335 0.313 0.8777 -0.4700 0.0931 Baa -0.0006 -0.310 -0.111 -0.104 -0.0818 0.0711 0.9941 4 H(1) Bbb -0.0005 -0.279 -0.100 -0.093 0.2721 0.9611 -0.0463 Bcc 0.0011 0.590 0.210 0.197 0.9588 -0.2667 0.0980 Baa -0.0028 -0.370 -0.132 -0.123 0.1123 0.9661 0.2326 5 C(13) Bbb -0.0027 -0.368 -0.131 -0.123 0.0556 -0.2398 0.9692 Bcc 0.0055 0.738 0.263 0.246 0.9921 -0.0959 -0.0806 Baa -0.0056 -0.755 -0.270 -0.252 -0.2876 -0.5433 0.7887 6 C(13) Bbb -0.0050 -0.675 -0.241 -0.225 0.1271 0.7946 0.5937 Bcc 0.0107 1.430 0.510 0.477 0.9493 -0.2710 0.1595 Baa -0.0041 -2.192 -0.782 -0.731 -0.4910 -0.4857 0.7232 7 H(1) Bbb -0.0035 -1.867 -0.666 -0.623 -0.0771 0.8512 0.5192 Bcc 0.0076 4.059 1.448 1.354 0.8677 -0.1992 0.4554 Baa -0.0083 -4.421 -1.577 -1.475 0.0636 -0.2786 0.9583 8 H(1) Bbb -0.0062 -3.328 -1.188 -1.110 -0.0074 0.9601 0.2796 Bcc 0.0145 7.749 2.765 2.585 0.9979 0.0249 -0.0590 Baa -0.0152 -2.035 -0.726 -0.679 -0.0281 -0.1643 0.9860 9 C(13) Bbb -0.0132 -1.769 -0.631 -0.590 0.2975 0.9403 0.1651 Bcc 0.0283 3.804 1.357 1.269 0.9543 -0.2979 -0.0224 Baa -0.0055 -2.946 -1.051 -0.983 0.6496 0.7405 0.1724 10 H(1) Bbb -0.0041 -2.201 -0.786 -0.734 0.2320 -0.4090 0.8826 Bcc 0.0096 5.147 1.837 1.717 0.7240 -0.5333 -0.4374 Baa -0.0034 -1.835 -0.655 -0.612 0.1740 0.3726 0.9115 11 H(1) Bbb -0.0025 -1.326 -0.473 -0.442 0.7552 0.5435 -0.3663 Bcc 0.0059 3.160 1.128 1.054 -0.6319 0.7522 -0.1869 Baa -0.0129 -1.728 -0.617 -0.577 -0.3382 0.1546 0.9283 12 C(13) Bbb -0.0051 -0.681 -0.243 -0.227 0.7959 0.5733 0.1945 Bcc 0.0180 2.410 0.860 0.804 -0.5021 0.8046 -0.3170 Baa -0.0105 -5.615 -2.004 -1.873 0.9056 0.0037 -0.4241 13 H(1) Bbb -0.0089 -4.748 -1.694 -1.584 0.3054 0.6879 0.6584 Bcc 0.0194 10.363 3.698 3.457 -0.2942 0.7258 -0.6219 Baa -0.0086 -4.570 -1.631 -1.524 0.9049 0.1427 0.4010 14 H(1) Bbb -0.0073 -3.904 -1.393 -1.302 -0.4125 0.0618 0.9089 Bcc 0.0159 8.473 3.023 2.826 -0.1050 0.9878 -0.1148 Baa -0.0012 -0.157 -0.056 -0.052 0.2855 -0.1172 0.9512 15 C(13) Bbb -0.0011 -0.151 -0.054 -0.051 0.1641 0.9838 0.0719 Bcc 0.0023 0.308 0.110 0.103 0.9442 -0.1356 -0.3001 Baa -0.0011 -0.602 -0.215 -0.201 0.2920 -0.3027 0.9073 16 H(1) Bbb -0.0011 -0.596 -0.213 -0.199 0.3982 0.9010 0.1724 Bcc 0.0022 1.198 0.427 0.400 0.8696 -0.3109 -0.3836 Baa -0.0014 -0.762 -0.272 -0.254 0.4228 -0.2857 0.8600 17 H(1) Bbb -0.0014 -0.735 -0.262 -0.245 0.1046 0.9581 0.2668 Bcc 0.0028 1.497 0.534 0.499 0.9002 0.0229 -0.4350 Baa -0.0007 -0.353 -0.126 -0.118 0.2240 -0.4107 0.8838 18 H(1) Bbb -0.0007 -0.348 -0.124 -0.116 0.2029 0.9067 0.3698 Bcc 0.0013 0.701 0.250 0.234 0.9532 -0.0965 -0.2864 Baa -0.0016 0.114 0.041 0.038 -0.0837 0.9941 0.0694 19 O(17) Bbb -0.0015 0.109 0.039 0.036 -0.0874 -0.0767 0.9932 Bcc 0.0031 -0.223 -0.079 -0.074 0.9927 0.0770 0.0933 Baa -0.0011 -0.606 -0.216 -0.202 -0.1270 -0.6737 0.7280 20 H(1) Bbb -0.0010 -0.549 -0.196 -0.183 -0.2759 0.7289 0.6265 Bcc 0.0022 1.155 0.412 0.385 0.9528 0.1213 0.2784 Baa -0.8623 62.399 22.265 20.814 0.1309 0.6184 0.7749 21 O(17) Bbb -0.7783 56.314 20.094 18.784 -0.4505 0.7334 -0.5092 Bcc 1.6406 -118.712 -42.360 -39.598 0.8832 0.2824 -0.3746 Baa -1.5324 110.882 39.566 36.986 -0.1105 0.9028 0.4156 22 O(17) Bbb -1.4905 107.850 38.483 35.975 0.4443 -0.3292 0.8332 Bcc 3.0229 -218.732 -78.049 -72.961 0.8891 0.2767 -0.3647 --------------------------------------------------------------------------------- 1\1\GINC-NODE138\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\04-Apr-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\M060\\0,2\H,2.14797079 93,-0.9997556763,-1.7810101442\C,2.3317734266,-1.0223689562,-0.7042740 756\H,1.9876351644,-1.9839836739,-0.3228143795\H,3.406357481,-0.955810 8353,-0.538518271\C,1.6328106105,0.1463702201,-0.0123168341\C,0.130536 6004,0.1839184566,-0.3304940526\H,0.0131619648,0.2734763437,-1.4162819 627\H,-0.2723427871,1.1015569784,0.100107035\C,-0.6792232193,-1.013478 698,0.1529194795\H,-0.6155623886,-1.1079846938,1.2383200619\H,-0.28141 32733,-1.9400524661,-0.2677941186\C,-2.1425938448,-0.9552548665,-0.240 8414953\H,-2.2797007245,-0.8012612136,-1.3102382332\H,-2.6707125004,-1 .8529701853,0.0783729305\C,1.8931315629,0.1174538638,1.4867386248\H,1. 5623844009,-0.8221108064,1.9278916792\H,1.3735212021,0.9394503261,1.97 8608537\H,2.9608534915,0.2252662982,1.673852887\O,2.211806362,1.372057 7706,-0.4607053621\H,2.0399815722,1.4695209872,-1.3986865835\O,-2.8249 48576,0.1247363939,0.436472691\O,-2.8711103247,1.2099414327,-0.2823494 136\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0444716\S2=0.754648\S2 -1=0.\S2A=0.750014\RMSD=3.333e-09\RMSF=2.831e-05\Dipole=0.2481845,-1.3 698526,-0.4185991\Quadrupole=-4.55585,0.4487622,4.1070879,2.6042223,-0 .1263759,-0.8066638\PG=C01 [X(C6H13O3)]\\@ HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 4 days 8 hours 14 minutes 50.5 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 4 20:23:48 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: "25-mhhp-r060-avtz.chk" ---- M060 ---- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.1479707993,-0.9997556763,-1.7810101442 C,0,2.3317734266,-1.0223689562,-0.7042740756 H,0,1.9876351644,-1.9839836739,-0.3228143795 H,0,3.406357481,-0.9558108353,-0.538518271 C,0,1.6328106105,0.1463702201,-0.0123168341 C,0,0.1305366004,0.1839184566,-0.3304940526 H,0,0.0131619648,0.2734763437,-1.4162819627 H,0,-0.2723427871,1.1015569784,0.100107035 C,0,-0.6792232193,-1.013478698,0.1529194795 H,0,-0.6155623886,-1.1079846938,1.2383200619 H,0,-0.2814132733,-1.9400524661,-0.2677941186 C,0,-2.1425938448,-0.9552548665,-0.2408414953 H,0,-2.2797007245,-0.8012612136,-1.3102382332 H,0,-2.6707125004,-1.8529701853,0.0783729305 C,0,1.8931315629,0.1174538638,1.4867386248 H,0,1.5623844009,-0.8221108064,1.9278916792 H,0,1.3735212021,0.9394503261,1.978608537 H,0,2.9608534915,0.2252662982,1.673852887 O,0,2.211806362,1.3720577706,-0.4607053621 H,0,2.0399815722,1.4695209872,-1.3986865835 O,0,-2.824948576,0.1247363939,0.436472691 O,0,-2.8711103247,1.2099414327,-0.2823494136 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0925 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0903 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5275 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5361 calculate D2E/DX2 analytically ! ! R6 R(5,15) 1.5218 calculate D2E/DX2 analytically ! ! R7 R(5,19) 1.4278 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0958 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0908 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.5242 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0914 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0926 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5165 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0891 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0894 calculate D2E/DX2 analytically ! ! R16 R(12,21) 1.4459 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0894 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0898 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0893 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9586 calculate D2E/DX2 analytically ! ! R21 R(21,22) 1.3025 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.0576 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3399 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.7091 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.1816 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.834 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.6157 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.8629 calculate D2E/DX2 analytically ! ! A8 A(2,5,15) 110.6966 calculate D2E/DX2 analytically ! ! A9 A(2,5,19) 109.2082 calculate D2E/DX2 analytically ! ! A10 A(6,5,15) 111.8276 calculate D2E/DX2 analytically ! ! A11 A(6,5,19) 108.0932 calculate D2E/DX2 analytically ! ! A12 A(15,5,19) 104.8505 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 108.1802 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.4589 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 115.7654 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.4302 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.7578 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.8445 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 110.6382 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 110.5276 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 113.5867 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.7548 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.5321 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 106.4936 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 112.4486 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.1051 calculate D2E/DX2 analytically ! ! A27 A(9,12,21) 111.2488 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 110.0732 calculate D2E/DX2 analytically ! ! A29 A(13,12,21) 107.1536 calculate D2E/DX2 analytically ! ! A30 A(14,12,21) 104.4462 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 111.3067 calculate D2E/DX2 analytically ! ! A32 A(5,15,17) 110.4089 calculate D2E/DX2 analytically ! ! A33 A(5,15,18) 109.5722 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 108.8446 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.263 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 108.3707 calculate D2E/DX2 analytically ! ! A37 A(5,19,20) 108.7776 calculate D2E/DX2 analytically ! ! A38 A(12,21,22) 112.3657 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 54.763 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,15) -179.7964 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,19) -64.8508 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -65.7984 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,15) 59.6422 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,19) 174.5877 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 174.2251 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,15) -60.3343 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,19) 54.6112 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) -59.0476 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -173.5903 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 63.2515 calculate D2E/DX2 analytically ! ! D13 D(15,5,6,7) 176.1373 calculate D2E/DX2 analytically ! ! D14 D(15,5,6,8) 61.5946 calculate D2E/DX2 analytically ! ! D15 D(15,5,6,9) -61.5636 calculate D2E/DX2 analytically ! ! D16 D(19,5,6,7) 61.2196 calculate D2E/DX2 analytically ! ! D17 D(19,5,6,8) -53.323 calculate D2E/DX2 analytically ! ! D18 D(19,5,6,9) -176.4813 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) -57.6812 calculate D2E/DX2 analytically ! ! D20 D(2,5,15,17) -178.681 calculate D2E/DX2 analytically ! ! D21 D(2,5,15,18) 62.0324 calculate D2E/DX2 analytically ! ! D22 D(6,5,15,16) 67.7794 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,17) -53.2205 calculate D2E/DX2 analytically ! ! D24 D(6,5,15,18) -172.5071 calculate D2E/DX2 analytically ! ! D25 D(19,5,15,16) -175.3285 calculate D2E/DX2 analytically ! ! D26 D(19,5,15,17) 63.6716 calculate D2E/DX2 analytically ! ! D27 D(19,5,15,18) -55.615 calculate D2E/DX2 analytically ! ! D28 D(2,5,19,20) 64.1835 calculate D2E/DX2 analytically ! ! D29 D(6,5,19,20) -57.7329 calculate D2E/DX2 analytically ! ! D30 D(15,5,19,20) -177.1593 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) 60.2359 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,11) -57.7956 calculate D2E/DX2 analytically ! ! D33 D(5,6,9,12) -177.4176 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,10) -177.7719 calculate D2E/DX2 analytically ! ! D35 D(7,6,9,11) 64.1966 calculate D2E/DX2 analytically ! ! D36 D(7,6,9,12) -55.4255 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,10) -61.6595 calculate D2E/DX2 analytically ! ! D38 D(8,6,9,11) -179.691 calculate D2E/DX2 analytically ! ! D39 D(8,6,9,12) 60.6869 calculate D2E/DX2 analytically ! ! D40 D(6,9,12,13) 53.1122 calculate D2E/DX2 analytically ! ! D41 D(6,9,12,14) 176.9975 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,21) -67.09 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,13) 176.6159 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,14) -59.4988 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,21) 56.4137 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -68.78 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 55.1053 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,21) 171.0178 calculate D2E/DX2 analytically ! ! D49 D(9,12,21,22) 94.7633 calculate D2E/DX2 analytically ! ! D50 D(13,12,21,22) -28.5219 calculate D2E/DX2 analytically ! ! D51 D(14,12,21,22) -145.294 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.147971 -0.999756 -1.781010 2 6 0 2.331773 -1.022369 -0.704274 3 1 0 1.987635 -1.983984 -0.322814 4 1 0 3.406357 -0.955811 -0.538518 5 6 0 1.632811 0.146370 -0.012317 6 6 0 0.130537 0.183918 -0.330494 7 1 0 0.013162 0.273476 -1.416282 8 1 0 -0.272343 1.101557 0.100107 9 6 0 -0.679223 -1.013479 0.152919 10 1 0 -0.615562 -1.107985 1.238320 11 1 0 -0.281413 -1.940052 -0.267794 12 6 0 -2.142594 -0.955255 -0.240841 13 1 0 -2.279701 -0.801261 -1.310238 14 1 0 -2.670713 -1.852970 0.078373 15 6 0 1.893132 0.117454 1.486739 16 1 0 1.562384 -0.822111 1.927892 17 1 0 1.373521 0.939450 1.978609 18 1 0 2.960853 0.225266 1.673853 19 8 0 2.211806 1.372058 -0.460705 20 1 0 2.039982 1.469521 -1.398687 21 8 0 -2.824949 0.124736 0.436473 22 8 0 -2.871110 1.209941 -0.282349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.092545 0.000000 3 H 1.766564 1.090250 0.000000 4 H 1.768970 1.089328 1.765344 0.000000 5 C 2.169625 1.527516 2.181907 2.153406 0.000000 6 C 2.752294 2.537772 2.854588 3.474660 1.536058 7 H 2.512281 2.749933 3.192231 3.714215 2.147216 8 H 3.716455 3.455360 3.847977 4.263032 2.134158 9 C 3.425390 3.130649 2.877557 4.144078 2.591921 10 H 4.094531 3.530976 3.159296 4.399563 2.862286 11 H 3.012621 2.803819 2.270141 3.826444 2.843006 12 C 4.558842 4.498804 4.257205 5.556930 3.939477 13 H 4.457051 4.656369 4.536959 5.740270 4.229699 14 H 5.234977 5.131014 4.677427 6.173834 4.746146 15 C 3.462843 2.508414 2.774789 2.746528 1.521766 16 H 3.759045 2.749611 2.568358 3.082416 2.169637 17 H 4.300584 3.459023 3.770961 3.749715 2.158701 18 H 3.754669 2.758228 3.132829 2.547156 2.147811 19 O 2.715286 2.409771 3.366345 2.617629 1.427795 20 H 2.501032 2.603242 3.617587 2.913607 1.959219 21 O 5.559824 5.404529 5.308877 6.399013 4.480346 22 O 5.685061 5.677255 5.814654 6.645503 4.635667 6 7 8 9 10 6 C 0.000000 7 H 1.095780 0.000000 8 H 1.090775 1.751190 0.000000 9 C 1.524191 2.144305 2.154464 0.000000 10 H 2.164915 3.057882 2.509064 1.091365 0.000000 11 H 2.164460 2.511077 3.063792 1.092608 1.752818 12 C 2.544185 2.745674 2.800814 1.516539 2.131448 13 H 2.782036 2.534467 3.104718 2.178852 3.059180 14 H 3.487561 3.736168 3.805507 2.162483 2.474696 15 C 2.532488 3.462103 2.753268 3.110481 2.803026 16 H 2.857025 3.844984 3.226069 2.865650 2.302322 17 H 2.729065 3.717443 2.502781 3.370583 2.948978 18 H 3.468402 4.270848 3.701097 4.134959 3.841614 19 O 2.400065 2.637052 2.560992 3.798075 4.126901 20 H 2.537674 2.353472 2.780040 3.995853 4.544145 21 O 3.053954 3.392594 2.753746 2.445419 2.654044 22 O 3.172527 3.237560 2.628995 3.152368 3.573893 11 12 13 14 15 11 H 0.000000 12 C 2.105836 0.000000 13 H 2.525210 1.089092 0.000000 14 H 2.415816 1.089358 1.785280 0.000000 15 C 3.469923 4.519106 5.106823 5.166695 0.000000 16 H 3.077405 4.295113 5.024693 4.733128 1.089400 17 H 4.009572 4.569347 5.214654 5.269187 1.089775 18 H 4.355559 5.577173 6.117350 6.211212 1.089342 19 O 4.150112 4.942219 5.061488 5.876257 2.338402 20 H 4.277030 4.971326 4.880976 5.950739 3.189879 21 O 3.350958 1.445940 2.050796 2.015775 4.833569 22 O 4.077892 2.284849 2.334793 3.090584 5.198192 16 17 18 19 20 16 H 0.000000 17 H 1.772382 0.000000 18 H 1.765574 1.767076 0.000000 19 O 3.307797 2.615363 2.536245 0.000000 20 H 4.067653 3.482997 3.440447 0.958557 0.000000 21 O 4.729645 4.546327 5.917493 5.265894 5.370642 22 O 5.354463 4.816845 6.229616 5.088628 5.043056 21 22 21 O 0.000000 22 O 1.302500 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 -2.130812 0.956669 -1.811166 2 6 0 -2.319107 1.008670 -0.736226 3 1 0 -1.973884 1.979245 -0.379224 4 1 0 -3.394566 0.949483 -0.573374 5 6 0 -1.626369 -0.142957 -0.010157 6 6 0 -0.122873 -0.193083 -0.320738 7 1 0 -0.001155 -0.312068 -1.403217 8 1 0 0.275598 -1.099917 0.136058 9 6 0 0.688197 1.014670 0.133860 10 1 0 0.620207 1.138446 1.216050 11 1 0 0.294778 1.930687 -0.313271 12 6 0 2.153052 0.941951 -0.251890 13 1 0 2.294251 0.758940 -1.316170 14 1 0 2.682336 1.846483 0.045396 15 6 0 -1.892952 -0.073113 1.486448 16 1 0 -1.561435 0.877059 1.903655 17 1 0 -1.377742 -0.883009 2.002428 18 1 0 -2.961755 -0.172984 1.671786 19 8 0 -2.206905 -1.378672 -0.427990 20 1 0 -2.031386 -1.501739 -1.362270 21 8 0 2.829493 -0.121308 0.457088 22 8 0 2.875646 -1.225536 -0.232155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9011423 0.7741750 0.7226167 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 488.7067536004 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 = 488.6918309708 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.67D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "25-mhhp-r060-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.044471608 A.U. after 2 cycles NFock= 2 Conv=0.90D-09 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 713 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 0.13251725D+03 **** Warning!!: The largest beta MO coefficient is 0.12939206D+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= 7.03D+01 2.01D+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= 9.15D+00 3.58D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 7.76D-01 1.58D-01. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 1.40D-02 1.22D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 1.69D-04 9.71D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 1.57D-06 7.97D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 1.54D-08 7.28D-06. 33 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.52D-10 6.53D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 1.53D-12 6.41D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 5.96D-14 1.89D-08. 1 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.38D-15 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 503 with 69 vectors. Isotropic polarizability for W= 0.000000 88.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -19.37542 -19.32262 -19.25056 -10.35579 -10.34953 Alpha occ. eigenvalues -- -10.30511 -10.28895 -10.27940 -10.27357 -1.30894 Alpha occ. eigenvalues -- -1.12958 -0.99257 -0.91516 -0.86337 -0.79668 Alpha occ. eigenvalues -- -0.78652 -0.71984 -0.66523 -0.62593 -0.61613 Alpha occ. eigenvalues -- -0.59062 -0.58148 -0.55927 -0.54112 -0.53165 Alpha occ. eigenvalues -- -0.50260 -0.48661 -0.47868 -0.47479 -0.46138 Alpha occ. eigenvalues -- -0.44535 -0.43381 -0.43170 -0.40458 -0.37032 Alpha occ. eigenvalues -- -0.36935 -0.35472 Alpha virt. eigenvalues -- 0.02481 0.03337 0.03553 0.04271 0.05130 Alpha virt. eigenvalues -- 0.05244 0.05807 0.05932 0.06418 0.07616 Alpha virt. eigenvalues -- 0.07868 0.08441 0.08728 0.10109 0.10594 Alpha virt. eigenvalues -- 0.10771 0.11344 0.11845 0.11990 0.12480 Alpha virt. eigenvalues -- 0.12888 0.13436 0.13588 0.14026 0.14315 Alpha virt. eigenvalues -- 0.14558 0.15051 0.15485 0.15631 0.16279 Alpha virt. eigenvalues -- 0.17153 0.17511 0.17902 0.18600 0.19129 Alpha virt. eigenvalues -- 0.19251 0.19661 0.20853 0.20917 0.21338 Alpha virt. eigenvalues -- 0.21710 0.22860 0.23016 0.23990 0.24306 Alpha virt. eigenvalues -- 0.24443 0.25369 0.25554 0.26026 0.26647 Alpha virt. eigenvalues -- 0.26709 0.27306 0.27509 0.28215 0.28832 Alpha virt. eigenvalues -- 0.29023 0.29591 0.30299 0.30580 0.30798 Alpha virt. eigenvalues -- 0.31257 0.31485 0.32371 0.32658 0.33091 Alpha virt. eigenvalues -- 0.33439 0.34184 0.34468 0.35047 0.35462 Alpha virt. eigenvalues -- 0.35497 0.36538 0.36936 0.37292 0.37526 Alpha virt. eigenvalues -- 0.37910 0.38180 0.38633 0.38906 0.39932 Alpha virt. eigenvalues -- 0.40151 0.40564 0.40870 0.41743 0.41817 Alpha virt. eigenvalues -- 0.42393 0.42869 0.43064 0.43776 0.44363 Alpha virt. eigenvalues -- 0.44525 0.45158 0.45571 0.45934 0.46659 Alpha virt. eigenvalues -- 0.47240 0.47436 0.48086 0.48379 0.49058 Alpha virt. eigenvalues -- 0.49280 0.49912 0.50243 0.50912 0.51621 Alpha virt. eigenvalues -- 0.52015 0.52417 0.53082 0.53196 0.53523 Alpha virt. eigenvalues -- 0.54422 0.54790 0.55098 0.55846 0.56079 Alpha virt. eigenvalues -- 0.56833 0.57304 0.58072 0.58644 0.58712 Alpha virt. eigenvalues -- 0.59369 0.59929 0.60540 0.60943 0.61419 Alpha virt. eigenvalues -- 0.62091 0.62612 0.62905 0.63476 0.64328 Alpha virt. eigenvalues -- 0.65338 0.65823 0.66927 0.67495 0.68086 Alpha virt. eigenvalues -- 0.68716 0.69553 0.70279 0.70854 0.71644 Alpha virt. eigenvalues -- 0.72215 0.72789 0.73435 0.73921 0.74331 Alpha virt. eigenvalues -- 0.75068 0.76231 0.76430 0.78131 0.78293 Alpha virt. eigenvalues -- 0.79095 0.79282 0.80140 0.80478 0.80886 Alpha virt. eigenvalues -- 0.81975 0.82482 0.83381 0.84051 0.84320 Alpha virt. eigenvalues -- 0.84391 0.84881 0.85292 0.85845 0.86416 Alpha virt. eigenvalues -- 0.87008 0.87792 0.88551 0.88673 0.89808 Alpha virt. eigenvalues -- 0.90632 0.90750 0.90986 0.91729 0.92146 Alpha virt. eigenvalues -- 0.92848 0.93467 0.93950 0.94401 0.95039 Alpha virt. eigenvalues -- 0.95373 0.96077 0.96424 0.97106 0.97552 Alpha virt. eigenvalues -- 0.98749 0.99491 0.99712 0.99937 1.00132 Alpha virt. eigenvalues -- 1.00979 1.02815 1.03355 1.03942 1.04312 Alpha virt. eigenvalues -- 1.04871 1.04998 1.05652 1.06439 1.07196 Alpha virt. eigenvalues -- 1.07710 1.08383 1.08662 1.09882 1.10387 Alpha virt. eigenvalues -- 1.10599 1.11349 1.11542 1.12587 1.13020 Alpha virt. eigenvalues -- 1.14228 1.14793 1.15422 1.16503 1.16958 Alpha virt. eigenvalues -- 1.17960 1.18174 1.18518 1.19324 1.19931 Alpha virt. eigenvalues -- 1.20204 1.21288 1.22053 1.22763 1.23059 Alpha virt. eigenvalues -- 1.24649 1.24796 1.25557 1.26194 1.27122 Alpha virt. eigenvalues -- 1.28129 1.28357 1.28909 1.30015 1.30386 Alpha virt. eigenvalues -- 1.31683 1.32590 1.33997 1.34131 1.35215 Alpha virt. eigenvalues -- 1.35847 1.36730 1.37208 1.38613 1.38905 Alpha virt. eigenvalues -- 1.39581 1.40431 1.40971 1.41616 1.42152 Alpha virt. eigenvalues -- 1.42852 1.43335 1.44695 1.44908 1.45421 Alpha virt. eigenvalues -- 1.46413 1.47032 1.47699 1.48271 1.49424 Alpha virt. eigenvalues -- 1.50328 1.50765 1.51512 1.51775 1.52587 Alpha virt. eigenvalues -- 1.53790 1.54096 1.54742 1.55922 1.57221 Alpha virt. eigenvalues -- 1.57563 1.58337 1.58802 1.59123 1.60032 Alpha virt. eigenvalues -- 1.61059 1.61477 1.61878 1.62359 1.63243 Alpha virt. eigenvalues -- 1.63567 1.63887 1.64234 1.65385 1.66394 Alpha virt. eigenvalues -- 1.67281 1.67765 1.68217 1.68387 1.69011 Alpha virt. eigenvalues -- 1.70425 1.70609 1.71505 1.72432 1.72454 Alpha virt. eigenvalues -- 1.73541 1.74468 1.75041 1.75842 1.76384 Alpha virt. eigenvalues -- 1.77019 1.78369 1.79790 1.80231 1.80727 Alpha virt. eigenvalues -- 1.81110 1.82369 1.83175 1.84460 1.85232 Alpha virt. eigenvalues -- 1.86196 1.86587 1.87431 1.87584 1.88175 Alpha virt. eigenvalues -- 1.89024 1.90235 1.91456 1.92148 1.93304 Alpha virt. eigenvalues -- 1.93474 1.93748 1.94737 1.95885 1.97388 Alpha virt. eigenvalues -- 1.98210 1.99585 2.00315 2.01200 2.01980 Alpha virt. eigenvalues -- 2.02603 2.03759 2.04482 2.04609 2.05503 Alpha virt. eigenvalues -- 2.06909 2.07588 2.08368 2.09699 2.10653 Alpha virt. eigenvalues -- 2.11141 2.12354 2.13095 2.14287 2.15147 Alpha virt. eigenvalues -- 2.16676 2.17048 2.17446 2.18414 2.19413 Alpha virt. eigenvalues -- 2.20285 2.20846 2.21852 2.22804 2.23207 Alpha virt. eigenvalues -- 2.23778 2.24440 2.26416 2.26777 2.28599 Alpha virt. eigenvalues -- 2.29792 2.31351 2.31880 2.33672 2.35279 Alpha virt. eigenvalues -- 2.35942 2.37414 2.38933 2.39512 2.41027 Alpha virt. eigenvalues -- 2.43109 2.43169 2.43837 2.45090 2.45922 Alpha virt. eigenvalues -- 2.46952 2.47659 2.49131 2.49949 2.51280 Alpha virt. eigenvalues -- 2.53662 2.55057 2.55610 2.59117 2.60660 Alpha virt. eigenvalues -- 2.61880 2.63795 2.64879 2.66910 2.69999 Alpha virt. eigenvalues -- 2.72399 2.72493 2.75444 2.77554 2.78215 Alpha virt. eigenvalues -- 2.81090 2.81670 2.82482 2.85982 2.86983 Alpha virt. eigenvalues -- 2.89088 2.92339 2.94277 2.95984 2.97324 Alpha virt. eigenvalues -- 2.98438 3.00651 3.02575 3.03669 3.05496 Alpha virt. eigenvalues -- 3.08605 3.11372 3.12363 3.17394 3.19419 Alpha virt. eigenvalues -- 3.23150 3.24660 3.27503 3.28929 3.29422 Alpha virt. eigenvalues -- 3.30902 3.31582 3.33348 3.34788 3.36568 Alpha virt. eigenvalues -- 3.36833 3.38131 3.39342 3.41151 3.42771 Alpha virt. eigenvalues -- 3.43622 3.45071 3.46773 3.47275 3.49234 Alpha virt. eigenvalues -- 3.50770 3.50936 3.52078 3.52510 3.53235 Alpha virt. eigenvalues -- 3.54977 3.55629 3.56400 3.57863 3.59677 Alpha virt. eigenvalues -- 3.60058 3.61216 3.61995 3.63294 3.64008 Alpha virt. eigenvalues -- 3.65349 3.67213 3.67830 3.69248 3.69813 Alpha virt. eigenvalues -- 3.70540 3.71445 3.71733 3.73068 3.75579 Alpha virt. eigenvalues -- 3.76298 3.76695 3.77313 3.79087 3.79933 Alpha virt. eigenvalues -- 3.80803 3.81738 3.82590 3.83754 3.84824 Alpha virt. eigenvalues -- 3.86021 3.87135 3.89224 3.89609 3.90583 Alpha virt. eigenvalues -- 3.91752 3.92184 3.92880 3.95223 3.96519 Alpha virt. eigenvalues -- 3.97529 3.99117 3.99541 4.00012 4.01945 Alpha virt. eigenvalues -- 4.03052 4.03655 4.05379 4.06861 4.08316 Alpha virt. eigenvalues -- 4.09283 4.10185 4.11784 4.13502 4.14342 Alpha virt. eigenvalues -- 4.14825 4.15588 4.16292 4.17728 4.20810 Alpha virt. eigenvalues -- 4.22029 4.22694 4.23968 4.25189 4.26138 Alpha virt. eigenvalues -- 4.26946 4.28184 4.28750 4.30868 4.32618 Alpha virt. eigenvalues -- 4.34747 4.36094 4.38323 4.39655 4.41837 Alpha virt. eigenvalues -- 4.42379 4.43812 4.44324 4.46114 4.46914 Alpha virt. eigenvalues -- 4.47943 4.50621 4.50975 4.51210 4.53436 Alpha virt. eigenvalues -- 4.56108 4.56712 4.58014 4.59439 4.60099 Alpha virt. eigenvalues -- 4.60715 4.62652 4.64213 4.65011 4.66544 Alpha virt. eigenvalues -- 4.67787 4.68590 4.69359 4.69943 4.72071 Alpha virt. eigenvalues -- 4.74388 4.75333 4.77027 4.78471 4.80104 Alpha virt. eigenvalues -- 4.82437 4.83073 4.86098 4.86783 4.88584 Alpha virt. eigenvalues -- 4.89665 4.91473 4.92346 4.92646 4.96503 Alpha virt. eigenvalues -- 4.97482 4.98383 4.99530 5.01086 5.03734 Alpha virt. eigenvalues -- 5.04719 5.07017 5.08986 5.09802 5.11074 Alpha virt. eigenvalues -- 5.12037 5.13030 5.14282 5.15724 5.16912 Alpha virt. eigenvalues -- 5.17897 5.18688 5.21535 5.21886 5.23014 Alpha virt. eigenvalues -- 5.26443 5.27625 5.28039 5.30517 5.32105 Alpha virt. eigenvalues -- 5.33296 5.34280 5.35854 5.36597 5.37252 Alpha virt. eigenvalues -- 5.37723 5.39856 5.41856 5.43302 5.44388 Alpha virt. eigenvalues -- 5.47167 5.48849 5.50316 5.51996 5.54081 Alpha virt. eigenvalues -- 5.56037 5.58702 5.60785 5.62903 5.63643 Alpha virt. eigenvalues -- 5.65844 5.67018 5.72276 5.74698 5.80101 Alpha virt. eigenvalues -- 5.82607 5.85026 5.87533 5.88425 5.90137 Alpha virt. eigenvalues -- 5.91703 5.92401 5.95016 5.96769 5.97720 Alpha virt. eigenvalues -- 5.98883 6.01335 6.05772 6.08250 6.12115 Alpha virt. eigenvalues -- 6.13085 6.15915 6.18443 6.19941 6.23332 Alpha virt. eigenvalues -- 6.29054 6.32659 6.38977 6.43662 6.48405 Alpha virt. eigenvalues -- 6.51771 6.54282 6.58492 6.59751 6.60275 Alpha virt. eigenvalues -- 6.63183 6.66211 6.66593 6.68787 6.69431 Alpha virt. eigenvalues -- 6.70145 6.72322 6.78589 6.79915 6.80726 Alpha virt. eigenvalues -- 6.81760 6.88719 6.93407 6.97515 7.06073 Alpha virt. eigenvalues -- 7.07522 7.12727 7.15941 7.19194 7.21418 Alpha virt. eigenvalues -- 7.23805 7.25680 7.33673 7.36608 7.46327 Alpha virt. eigenvalues -- 7.55774 7.65101 7.78218 7.87246 7.96430 Alpha virt. eigenvalues -- 8.24640 8.33688 13.40078 14.75237 16.68818 Alpha virt. eigenvalues -- 17.37061 17.57380 17.74114 18.09930 18.39556 Alpha virt. eigenvalues -- 19.55587 Beta occ. eigenvalues -- -19.36647 -19.30578 -19.25056 -10.35609 -10.34949 Beta occ. eigenvalues -- -10.30479 -10.28895 -10.27939 -10.27357 -1.28057 Beta occ. eigenvalues -- -1.12957 -0.96485 -0.91029 -0.85712 -0.79665 Beta occ. eigenvalues -- -0.78040 -0.71489 -0.66486 -0.60775 -0.60547 Beta occ. eigenvalues -- -0.58530 -0.55772 -0.54899 -0.53951 -0.52080 Beta occ. eigenvalues -- -0.49792 -0.47826 -0.47429 -0.46156 -0.45110 Beta occ. eigenvalues -- -0.44383 -0.43261 -0.43111 -0.40290 -0.36126 Beta occ. eigenvalues -- -0.34974 Beta virt. eigenvalues -- -0.03146 0.02536 0.03345 0.03592 0.04281 Beta virt. eigenvalues -- 0.05175 0.05257 0.05816 0.05957 0.06453 Beta virt. eigenvalues -- 0.07644 0.07892 0.08497 0.08741 0.10117 Beta virt. eigenvalues -- 0.10613 0.10806 0.11435 0.11874 0.12014 Beta virt. eigenvalues -- 0.12490 0.12890 0.13514 0.13630 0.14154 Beta virt. eigenvalues -- 0.14331 0.14628 0.15160 0.15606 0.15772 Beta virt. eigenvalues -- 0.16330 0.17194 0.17513 0.17981 0.18611 Beta virt. eigenvalues -- 0.19237 0.19298 0.19712 0.20916 0.20994 Beta virt. eigenvalues -- 0.21498 0.21728 0.22975 0.23558 0.24012 Beta virt. eigenvalues -- 0.24368 0.24523 0.25402 0.25727 0.26056 Beta virt. eigenvalues -- 0.26737 0.26856 0.27461 0.27571 0.28342 Beta virt. eigenvalues -- 0.28876 0.29124 0.29646 0.30349 0.30719 Beta virt. eigenvalues -- 0.30823 0.31361 0.31648 0.32394 0.32669 Beta virt. eigenvalues -- 0.33135 0.33474 0.34285 0.34502 0.35066 Beta virt. eigenvalues -- 0.35486 0.35585 0.36560 0.36999 0.37329 Beta virt. eigenvalues -- 0.37554 0.37937 0.38204 0.38682 0.39029 Beta virt. eigenvalues -- 0.39938 0.40166 0.40581 0.40916 0.41793 Beta virt. eigenvalues -- 0.41824 0.42433 0.42878 0.43102 0.43788 Beta virt. eigenvalues -- 0.44410 0.44547 0.45169 0.45628 0.45957 Beta virt. eigenvalues -- 0.46699 0.47275 0.47506 0.48134 0.48419 Beta virt. eigenvalues -- 0.49093 0.49297 0.49944 0.50259 0.50917 Beta virt. eigenvalues -- 0.51641 0.52039 0.52464 0.53101 0.53209 Beta virt. eigenvalues -- 0.53527 0.54448 0.54834 0.55133 0.55941 Beta virt. eigenvalues -- 0.56113 0.56885 0.57386 0.58112 0.58657 Beta virt. eigenvalues -- 0.58749 0.59438 0.59953 0.60666 0.60979 Beta virt. eigenvalues -- 0.61446 0.62115 0.62642 0.62957 0.63590 Beta virt. eigenvalues -- 0.64343 0.65428 0.65850 0.66971 0.67524 Beta virt. eigenvalues -- 0.68140 0.68794 0.69590 0.70299 0.70911 Beta virt. eigenvalues -- 0.71694 0.72246 0.72792 0.73468 0.73937 Beta virt. eigenvalues -- 0.74414 0.75101 0.76281 0.76573 0.78304 Beta virt. eigenvalues -- 0.78343 0.79152 0.79301 0.80193 0.80563 Beta virt. eigenvalues -- 0.80960 0.82022 0.82580 0.83466 0.84090 Beta virt. eigenvalues -- 0.84390 0.84599 0.84899 0.85376 0.85888 Beta virt. eigenvalues -- 0.86527 0.87173 0.87818 0.88659 0.88747 Beta virt. eigenvalues -- 0.89855 0.90791 0.90804 0.91036 0.91849 Beta virt. eigenvalues -- 0.92206 0.92902 0.93584 0.94017 0.94430 Beta virt. eigenvalues -- 0.95159 0.95540 0.96109 0.96516 0.97211 Beta virt. eigenvalues -- 0.97671 0.98840 0.99528 0.99822 1.00018 Beta virt. eigenvalues -- 1.00177 1.01019 1.02837 1.03441 1.04007 Beta virt. eigenvalues -- 1.04375 1.04919 1.05111 1.05705 1.06693 Beta virt. eigenvalues -- 1.07221 1.07841 1.08470 1.08707 1.09935 Beta virt. eigenvalues -- 1.10451 1.10638 1.11460 1.11668 1.12610 Beta virt. eigenvalues -- 1.13160 1.14309 1.14814 1.15477 1.16509 Beta virt. eigenvalues -- 1.17005 1.18047 1.18273 1.18530 1.19356 Beta virt. eigenvalues -- 1.20039 1.20241 1.21342 1.22250 1.22789 Beta virt. eigenvalues -- 1.23149 1.24686 1.24854 1.25583 1.26274 Beta virt. eigenvalues -- 1.27137 1.28158 1.28488 1.28959 1.30078 Beta virt. eigenvalues -- 1.30421 1.31698 1.32609 1.34064 1.34228 Beta virt. eigenvalues -- 1.35242 1.35878 1.36793 1.37331 1.38666 Beta virt. eigenvalues -- 1.38965 1.39651 1.40472 1.41010 1.41642 Beta virt. eigenvalues -- 1.42211 1.42928 1.43400 1.44735 1.44991 Beta virt. eigenvalues -- 1.45511 1.46445 1.47142 1.47744 1.48300 Beta virt. eigenvalues -- 1.49441 1.50353 1.50894 1.51550 1.51828 Beta virt. eigenvalues -- 1.52653 1.53804 1.54181 1.54880 1.56048 Beta virt. eigenvalues -- 1.57270 1.57597 1.58426 1.58854 1.59159 Beta virt. eigenvalues -- 1.60109 1.61145 1.61613 1.61915 1.62455 Beta virt. eigenvalues -- 1.63256 1.63617 1.64027 1.64291 1.65443 Beta virt. eigenvalues -- 1.66425 1.67314 1.67815 1.68263 1.68471 Beta virt. eigenvalues -- 1.69085 1.70467 1.70691 1.71600 1.72466 Beta virt. eigenvalues -- 1.72486 1.73629 1.74560 1.75109 1.75883 Beta virt. eigenvalues -- 1.76451 1.77057 1.78491 1.79881 1.80274 Beta virt. eigenvalues -- 1.80762 1.81127 1.82474 1.83198 1.84482 Beta virt. eigenvalues -- 1.85281 1.86237 1.86712 1.87487 1.87618 Beta virt. eigenvalues -- 1.88293 1.89144 1.90305 1.91552 1.92290 Beta virt. eigenvalues -- 1.93391 1.93542 1.93798 1.94833 1.95945 Beta virt. eigenvalues -- 1.97565 1.98305 1.99695 2.00476 2.01352 Beta virt. eigenvalues -- 2.02206 2.03024 2.03844 2.04614 2.04754 Beta virt. eigenvalues -- 2.05630 2.07103 2.07666 2.08585 2.09901 Beta virt. eigenvalues -- 2.11091 2.11356 2.12620 2.13404 2.14567 Beta virt. eigenvalues -- 2.15460 2.16824 2.17459 2.18056 2.18751 Beta virt. eigenvalues -- 2.19625 2.20516 2.21163 2.22013 2.22995 Beta virt. eigenvalues -- 2.23605 2.24262 2.24999 2.26709 2.26940 Beta virt. eigenvalues -- 2.28730 2.30027 2.31505 2.32437 2.33953 Beta virt. eigenvalues -- 2.35453 2.36365 2.37732 2.39150 2.39843 Beta virt. eigenvalues -- 2.41131 2.43233 2.43612 2.43995 2.45439 Beta virt. eigenvalues -- 2.46538 2.47119 2.47846 2.49252 2.50197 Beta virt. eigenvalues -- 2.51715 2.53868 2.55188 2.55994 2.59305 Beta virt. eigenvalues -- 2.60951 2.61973 2.64024 2.65039 2.67131 Beta virt. eigenvalues -- 2.70097 2.72634 2.72714 2.75817 2.77971 Beta virt. eigenvalues -- 2.78553 2.81311 2.81820 2.82992 2.86199 Beta virt. eigenvalues -- 2.87055 2.89340 2.92510 2.94690 2.96351 Beta virt. eigenvalues -- 2.97525 2.98593 3.00872 3.02932 3.03912 Beta virt. eigenvalues -- 3.05579 3.08678 3.11489 3.12551 3.17510 Beta virt. eigenvalues -- 3.19598 3.23866 3.24771 3.27566 3.29066 Beta virt. eigenvalues -- 3.30089 3.31029 3.31652 3.33800 3.35423 Beta virt. eigenvalues -- 3.36774 3.37121 3.38292 3.39463 3.41189 Beta virt. eigenvalues -- 3.42809 3.43740 3.45203 3.46831 3.47366 Beta virt. eigenvalues -- 3.49267 3.50786 3.50963 3.52169 3.52547 Beta virt. eigenvalues -- 3.53281 3.55091 3.55665 3.56439 3.57879 Beta virt. eigenvalues -- 3.59715 3.60070 3.61274 3.62041 3.63364 Beta virt. eigenvalues -- 3.64044 3.65444 3.67227 3.67869 3.69290 Beta virt. eigenvalues -- 3.69851 3.70576 3.71473 3.71768 3.73110 Beta virt. eigenvalues -- 3.75593 3.76350 3.76712 3.77345 3.79122 Beta virt. eigenvalues -- 3.79998 3.80870 3.81811 3.82631 3.83808 Beta virt. eigenvalues -- 3.84878 3.86102 3.87195 3.89264 3.89659 Beta virt. eigenvalues -- 3.90669 3.91780 3.92215 3.92908 3.95272 Beta virt. eigenvalues -- 3.96604 3.97699 3.99167 3.99601 4.00051 Beta virt. eigenvalues -- 4.02117 4.03131 4.03734 4.05480 4.06879 Beta virt. eigenvalues -- 4.08347 4.09318 4.10277 4.11942 4.13561 Beta virt. eigenvalues -- 4.14571 4.14938 4.15635 4.16421 4.17858 Beta virt. eigenvalues -- 4.20918 4.22076 4.22810 4.24154 4.25289 Beta virt. eigenvalues -- 4.26361 4.27000 4.28255 4.28830 4.30980 Beta virt. eigenvalues -- 4.32805 4.34938 4.36335 4.38904 4.39766 Beta virt. eigenvalues -- 4.41931 4.43029 4.44377 4.44683 4.46406 Beta virt. eigenvalues -- 4.47224 4.48654 4.51052 4.51062 4.51276 Beta virt. eigenvalues -- 4.53603 4.56141 4.56761 4.58667 4.59505 Beta virt. eigenvalues -- 4.60294 4.60790 4.62799 4.64278 4.65222 Beta virt. eigenvalues -- 4.66771 4.68320 4.68699 4.69561 4.70109 Beta virt. eigenvalues -- 4.72212 4.74420 4.75525 4.77096 4.78734 Beta virt. eigenvalues -- 4.80172 4.82525 4.83515 4.86416 4.86891 Beta virt. eigenvalues -- 4.88631 4.89706 4.91566 4.92417 4.92754 Beta virt. eigenvalues -- 4.96573 4.97557 4.98506 4.99614 5.01123 Beta virt. eigenvalues -- 5.03779 5.04777 5.07153 5.09059 5.09951 Beta virt. eigenvalues -- 5.11266 5.12071 5.13082 5.14417 5.15765 Beta virt. eigenvalues -- 5.16949 5.17995 5.18713 5.21566 5.21930 Beta virt. eigenvalues -- 5.23090 5.26561 5.27680 5.28106 5.30546 Beta virt. eigenvalues -- 5.32163 5.33317 5.34324 5.35889 5.36647 Beta virt. eigenvalues -- 5.37271 5.37750 5.39899 5.41932 5.43340 Beta virt. eigenvalues -- 5.44407 5.47191 5.48879 5.50391 5.52046 Beta virt. eigenvalues -- 5.54114 5.56087 5.58828 5.60871 5.62932 Beta virt. eigenvalues -- 5.63686 5.66119 5.67295 5.72506 5.74798 Beta virt. eigenvalues -- 5.80380 5.82674 5.85141 5.87885 5.89446 Beta virt. eigenvalues -- 5.90384 5.92020 5.92800 5.95141 5.97409 Beta virt. eigenvalues -- 5.98093 5.99012 6.01369 6.06702 6.08315 Beta virt. eigenvalues -- 6.12514 6.13205 6.16544 6.20121 6.21088 Beta virt. eigenvalues -- 6.26892 6.30779 6.34689 6.39455 6.45637 Beta virt. eigenvalues -- 6.48865 6.53793 6.55893 6.59893 6.60106 Beta virt. eigenvalues -- 6.61312 6.63360 6.66590 6.67499 6.68839 Beta virt. eigenvalues -- 6.69517 6.72174 6.72531 6.79628 6.80926 Beta virt. eigenvalues -- 6.84890 6.86827 6.90231 6.96581 7.00646 Beta virt. eigenvalues -- 7.06099 7.07565 7.17004 7.18310 7.19317 Beta virt. eigenvalues -- 7.22555 7.25461 7.26715 7.35106 7.36727 Beta virt. eigenvalues -- 7.49319 7.55825 7.65107 7.79138 7.88597 Beta virt. eigenvalues -- 7.96436 8.25661 8.33710 13.42880 14.76732 Beta virt. eigenvalues -- 16.68824 17.37066 17.57403 17.74118 18.09936 Beta virt. eigenvalues -- 18.39565 19.55591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.389782 0.444269 -0.009656 0.005006 -0.081325 -0.037229 2 C 0.444269 6.555386 0.326355 0.506146 -0.212400 -0.096617 3 H -0.009656 0.326355 0.373560 -0.023808 0.016442 -0.016963 4 H 0.005006 0.506146 -0.023808 0.432182 -0.079470 0.014038 5 C -0.081325 -0.212400 0.016442 -0.079470 6.152934 -0.077124 6 C -0.037229 -0.096617 -0.016963 0.014038 -0.077124 6.106205 7 H -0.034951 -0.068436 0.006165 -0.004235 -0.222678 0.364908 8 H -0.003817 -0.013099 0.004514 -0.000319 -0.179148 0.372014 9 C 0.008922 -0.012547 -0.001527 -0.000226 0.166476 -0.038208 10 H 0.002608 0.000608 -0.001778 0.000227 0.032731 -0.027998 11 H 0.002318 -0.005418 -0.004917 -0.001882 -0.015346 -0.022530 12 C -0.000336 -0.006486 -0.003309 -0.000041 -0.063338 0.014409 13 H 0.000478 -0.000550 0.000081 -0.000248 0.019719 -0.017718 14 H -0.000283 -0.000584 -0.000631 -0.000057 -0.013099 0.015783 15 C 0.011990 0.024376 -0.008399 -0.045913 -0.595392 -0.099366 16 H -0.005066 -0.031756 0.003514 -0.003266 -0.074263 0.021338 17 H 0.002386 0.022876 -0.002455 -0.001189 -0.062435 -0.047398 18 H 0.000527 -0.025787 -0.000967 -0.010439 -0.101529 0.002343 19 O 0.013153 0.042257 -0.003010 0.007937 -0.755261 0.117241 20 H 0.007513 0.018944 -0.002082 0.013120 0.062537 -0.009575 21 O 0.000397 0.001966 0.000230 -0.000043 0.009534 0.030470 22 O -0.000062 -0.002200 -0.000090 -0.000133 -0.009536 0.050011 7 8 9 10 11 12 1 H -0.034951 -0.003817 0.008922 0.002608 0.002318 -0.000336 2 C -0.068436 -0.013099 -0.012547 0.000608 -0.005418 -0.006486 3 H 0.006165 0.004514 -0.001527 -0.001778 -0.004917 -0.003309 4 H -0.004235 -0.000319 -0.000226 0.000227 -0.001882 -0.000041 5 C -0.222678 -0.179148 0.166476 0.032731 -0.015346 -0.063338 6 C 0.364908 0.372014 -0.038208 -0.027998 -0.022530 0.014409 7 H 0.644400 0.076683 -0.089591 -0.013823 0.004521 0.020658 8 H 0.076683 0.583734 -0.084949 -0.012011 0.011253 0.021804 9 C -0.089591 -0.084949 5.965693 0.437888 0.432498 -0.269381 10 H -0.013823 -0.012011 0.437888 0.456869 0.002336 -0.059460 11 H 0.004521 0.011253 0.432498 0.002336 0.435333 -0.057564 12 C 0.020658 0.021804 -0.269381 -0.059460 -0.057564 5.987606 13 H -0.020153 -0.000033 -0.015825 0.019608 -0.006384 0.338901 14 H 0.010190 -0.000674 -0.090850 -0.040756 -0.018682 0.423635 15 C 0.037269 -0.026531 -0.023989 -0.008434 0.009069 0.006764 16 H 0.009063 0.005622 -0.012653 -0.008965 -0.003253 0.005777 17 H 0.007240 -0.011136 0.004406 -0.003866 0.000848 0.004048 18 H -0.002613 -0.006369 0.001812 0.000728 0.001772 -0.001207 19 O 0.049059 0.029283 -0.017868 -0.002598 0.001502 0.003645 20 H -0.023695 0.012584 0.000141 0.001074 0.000728 -0.001527 21 O -0.010709 -0.026689 0.064989 -0.004629 0.013625 -0.091289 22 O 0.016723 -0.075774 -0.012700 0.009046 -0.007647 -0.020235 13 14 15 16 17 18 1 H 0.000478 -0.000283 0.011990 -0.005066 0.002386 0.000527 2 C -0.000550 -0.000584 0.024376 -0.031756 0.022876 -0.025787 3 H 0.000081 -0.000631 -0.008399 0.003514 -0.002455 -0.000967 4 H -0.000248 -0.000057 -0.045913 -0.003266 -0.001189 -0.010439 5 C 0.019719 -0.013099 -0.595392 -0.074263 -0.062435 -0.101529 6 C -0.017718 0.015783 -0.099366 0.021338 -0.047398 0.002343 7 H -0.020153 0.010190 0.037269 0.009063 0.007240 -0.002613 8 H -0.000033 -0.000674 -0.026531 0.005622 -0.011136 -0.006369 9 C -0.015825 -0.090850 -0.023989 -0.012653 0.004406 0.001812 10 H 0.019608 -0.040756 -0.008434 -0.008965 -0.003866 0.000728 11 H -0.006384 -0.018682 0.009069 -0.003253 0.000848 0.001772 12 C 0.338901 0.423635 0.006764 0.005777 0.004048 -0.001207 13 H 0.460329 -0.070809 -0.001632 -0.000277 0.000024 -0.000028 14 H -0.070809 0.502760 0.003092 0.000931 0.000184 -0.000058 15 C -0.001632 0.003092 6.661183 0.360580 0.439608 0.507379 16 H -0.000277 0.000931 0.360580 0.366421 0.003025 -0.010987 17 H 0.000024 0.000184 0.439608 0.003025 0.415824 -0.012840 18 H -0.000028 -0.000058 0.507379 -0.010987 -0.012840 0.434203 19 O -0.000693 0.000615 0.062909 0.006891 0.024741 0.031068 20 H -0.000451 -0.000251 -0.050935 -0.001080 -0.009548 -0.003474 21 O -0.084752 0.063993 -0.005996 -0.001914 -0.001915 0.000219 22 O -0.000710 0.000986 -0.000800 0.000087 -0.000190 0.000068 19 20 21 22 1 H 0.013153 0.007513 0.000397 -0.000062 2 C 0.042257 0.018944 0.001966 -0.002200 3 H -0.003010 -0.002082 0.000230 -0.000090 4 H 0.007937 0.013120 -0.000043 -0.000133 5 C -0.755261 0.062537 0.009534 -0.009536 6 C 0.117241 -0.009575 0.030470 0.050011 7 H 0.049059 -0.023695 -0.010709 0.016723 8 H 0.029283 0.012584 -0.026689 -0.075774 9 C -0.017868 0.000141 0.064989 -0.012700 10 H -0.002598 0.001074 -0.004629 0.009046 11 H 0.001502 0.000728 0.013625 -0.007647 12 C 0.003645 -0.001527 -0.091289 -0.020235 13 H -0.000693 -0.000451 -0.084752 -0.000710 14 H 0.000615 -0.000251 0.063993 0.000986 15 C 0.062909 -0.050935 -0.005996 -0.000800 16 H 0.006891 -0.001080 -0.001914 0.000087 17 H 0.024741 -0.009548 -0.001915 -0.000190 18 H 0.031068 -0.003474 0.000219 0.000068 19 O 9.167922 0.144206 -0.001631 0.000972 20 H 0.144206 0.697779 0.000463 -0.000161 21 O -0.001631 0.000463 8.533216 -0.291240 22 O 0.000972 -0.000161 -0.291240 8.670920 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000358 -0.003324 0.001150 -0.001723 0.002979 -0.001538 2 C -0.003324 0.017478 -0.002640 0.006932 -0.009301 0.003177 3 H 0.001150 -0.002640 -0.000109 -0.001633 0.003411 -0.001865 4 H -0.001723 0.006932 -0.001633 0.005546 -0.007536 0.001302 5 C 0.002979 -0.009301 0.003411 -0.007536 0.010845 0.002288 6 C -0.001538 0.003177 -0.001865 0.001302 0.002288 0.009660 7 H 0.000918 -0.002467 0.000065 -0.000304 -0.002483 0.003700 8 H 0.000705 -0.005430 -0.000112 -0.000839 0.001156 -0.017521 9 C 0.000262 -0.002040 0.001474 -0.001611 -0.001717 -0.000019 10 H -0.000091 -0.000503 0.000098 -0.000128 0.000167 -0.000424 11 H 0.001194 -0.005560 -0.000742 -0.001260 0.007950 -0.007997 12 C 0.000332 -0.002212 0.000165 -0.000324 0.001163 0.001592 13 H -0.000058 0.001076 0.000197 0.000045 -0.003017 0.001138 14 H -0.000016 0.000393 0.000287 -0.000010 -0.002633 -0.000515 15 C 0.000124 0.001639 0.000142 0.000399 0.000111 0.003546 16 H -0.000090 0.000999 0.000090 0.000493 -0.001962 0.002360 17 H -0.000031 0.001601 0.000146 0.000365 -0.000770 0.004005 18 H -0.000014 -0.000493 -0.000163 -0.000310 0.001001 -0.003099 19 O -0.000319 0.001296 -0.000309 0.000788 0.000087 -0.000143 20 H -0.000108 -0.000782 -0.000048 -0.000191 0.001329 -0.001132 21 O 0.000046 -0.000977 -0.000146 -0.000039 0.005172 -0.005667 22 O -0.000009 0.001111 0.000086 0.000048 -0.003707 0.012464 7 8 9 10 11 12 1 H 0.000918 0.000705 0.000262 -0.000091 0.001194 0.000332 2 C -0.002467 -0.005430 -0.002040 -0.000503 -0.005560 -0.002212 3 H 0.000065 -0.000112 0.001474 0.000098 -0.000742 0.000165 4 H -0.000304 -0.000839 -0.001611 -0.000128 -0.001260 -0.000324 5 C -0.002483 0.001156 -0.001717 0.000167 0.007950 0.001163 6 C 0.003700 -0.017521 -0.000019 -0.000424 -0.007997 0.001592 7 H 0.001863 0.001722 -0.002692 0.002277 -0.000234 0.000290 8 H 0.001722 0.036882 -0.016923 0.004547 0.008807 0.006196 9 C -0.002692 -0.016923 0.046288 -0.009002 -0.016197 -0.004838 10 H 0.002277 0.004547 -0.009002 -0.006439 0.008507 0.002104 11 H -0.000234 0.008807 -0.016197 0.008507 0.028301 -0.001463 12 C 0.000290 0.006196 -0.004838 0.002104 -0.001463 0.011382 13 H -0.000671 -0.005243 0.012937 -0.001974 -0.001830 0.000588 14 H -0.000911 -0.004463 0.008897 -0.000499 -0.012812 -0.019358 15 C -0.001535 -0.005300 0.003432 0.000167 -0.002914 -0.001238 16 H 0.000028 -0.000956 -0.000268 -0.000407 -0.000816 0.000060 17 H -0.000448 -0.003494 -0.000592 0.000317 -0.000653 -0.000725 18 H 0.000025 0.000812 0.000680 -0.000181 0.000047 0.000183 19 O 0.000327 -0.001729 -0.000207 -0.000014 -0.000556 -0.000160 20 H 0.000273 0.000641 0.000198 -0.000027 0.000048 0.000119 21 O 0.001702 0.018537 -0.018195 0.003911 0.004905 -0.024964 22 O 0.000297 -0.023466 0.011949 -0.002812 -0.002236 0.016878 13 14 15 16 17 18 1 H -0.000058 -0.000016 0.000124 -0.000090 -0.000031 -0.000014 2 C 0.001076 0.000393 0.001639 0.000999 0.001601 -0.000493 3 H 0.000197 0.000287 0.000142 0.000090 0.000146 -0.000163 4 H 0.000045 -0.000010 0.000399 0.000493 0.000365 -0.000310 5 C -0.003017 -0.002633 0.000111 -0.001962 -0.000770 0.001001 6 C 0.001138 -0.000515 0.003546 0.002360 0.004005 -0.003099 7 H -0.000671 -0.000911 -0.001535 0.000028 -0.000448 0.000025 8 H -0.005243 -0.004463 -0.005300 -0.000956 -0.003494 0.000812 9 C 0.012937 0.008897 0.003432 -0.000268 -0.000592 0.000680 10 H -0.001974 -0.000499 0.000167 -0.000407 0.000317 -0.000181 11 H -0.001830 -0.012812 -0.002914 -0.000816 -0.000653 0.000047 12 C 0.000588 -0.019358 -0.001238 0.000060 -0.000725 0.000183 13 H -0.006242 0.006104 0.000277 -0.000042 0.000061 0.000013 14 H 0.006104 0.024873 0.000762 0.000092 -0.000022 0.000052 15 C 0.000277 0.000762 -0.001739 -0.000946 -0.001251 0.002892 16 H -0.000042 0.000092 -0.000946 0.000428 -0.000171 0.000518 17 H 0.000061 -0.000022 -0.001251 -0.000171 -0.001243 0.001618 18 H 0.000013 0.000052 0.002892 0.000518 0.001618 -0.002900 19 O 0.000170 0.000045 0.000648 0.000366 0.000705 -0.000586 20 H 0.000034 0.000016 0.000262 0.000023 0.000008 -0.000064 21 O -0.001552 0.004751 -0.001774 -0.000144 -0.000090 -0.000073 22 O -0.006258 -0.001196 0.002083 0.000184 0.000462 -0.000007 19 20 21 22 1 H -0.000319 -0.000108 0.000046 -0.000009 2 C 0.001296 -0.000782 -0.000977 0.001111 3 H -0.000309 -0.000048 -0.000146 0.000086 4 H 0.000788 -0.000191 -0.000039 0.000048 5 C 0.000087 0.001329 0.005172 -0.003707 6 C -0.000143 -0.001132 -0.005667 0.012464 7 H 0.000327 0.000273 0.001702 0.000297 8 H -0.001729 0.000641 0.018537 -0.023466 9 C -0.000207 0.000198 -0.018195 0.011949 10 H -0.000014 -0.000027 0.003911 -0.002812 11 H -0.000556 0.000048 0.004905 -0.002236 12 C -0.000160 0.000119 -0.024964 0.016878 13 H 0.000170 0.000034 -0.001552 -0.006258 14 H 0.000045 0.000016 0.004751 -0.001196 15 C 0.000648 0.000262 -0.001774 0.002083 16 H 0.000366 0.000023 -0.000144 0.000184 17 H 0.000705 0.000008 -0.000090 0.000462 18 H -0.000586 -0.000064 -0.000073 -0.000007 19 O 0.000445 -0.000586 -0.000323 0.000392 20 H -0.000586 0.000000 -0.000007 -0.000106 21 O -0.000323 -0.000007 0.468035 -0.159756 22 O 0.000392 -0.000106 -0.159756 0.853694 Mulliken charges and spin densities: 1 2 1 H 0.283377 0.000034 2 C -1.467301 -0.000027 3 H 0.348733 -0.000456 4 H 0.192615 0.000009 5 C 2.081971 0.004533 6 C -0.618032 0.005312 7 H 0.244003 0.001741 8 H 0.323058 -0.005471 9 C -0.412512 0.011816 10 H 0.220595 -0.000408 11 H 0.227822 0.004492 12 C -0.253076 -0.014228 13 H 0.381121 -0.004246 14 H 0.214565 0.003837 15 C -1.256833 -0.000212 16 H 0.370231 -0.000161 17 H 0.227761 -0.000202 18 H 0.196180 -0.000050 19 O -0.922337 0.000338 20 H 0.143689 -0.000100 21 O -0.198295 0.293350 22 O -0.327336 0.700097 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.642576 -0.000439 5 C 2.081971 0.004533 6 C -0.050971 0.001583 9 C 0.035905 0.015900 12 C 0.342610 -0.014637 15 C -0.462660 -0.000626 19 O -0.778648 0.000238 21 O -0.198295 0.293350 22 O -0.327336 0.700097 APT charges: 1 1 H -0.021641 2 C -0.027949 3 H -0.002833 4 H -0.004657 5 C 0.534326 6 C -0.005377 7 H -0.042533 8 H -0.001492 9 C 0.040091 10 H -0.008399 11 H -0.013081 12 C 0.382653 13 H -0.004266 14 H -0.021805 15 C -0.005998 16 H 0.001229 17 H -0.003058 18 H -0.003101 19 O -0.637600 20 H 0.235839 21 O -0.287612 22 O -0.102736 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.057080 5 C 0.534326 6 C -0.049402 9 C 0.018611 12 C 0.356582 15 C -0.010928 19 O -0.401761 21 O -0.287612 22 O -0.102736 Electronic spatial extent (au): = 1657.1030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6165 Y= 3.4537 Z= -1.1597 Tot= 3.6950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6390 YY= -57.8833 ZZ= -53.0669 XY= 3.5191 XZ= 0.0293 YZ= 1.2304 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1093 YY= 0.6464 ZZ= 5.4629 XY= 3.5191 XZ= 0.0293 YZ= 1.2304 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5397 YYY= -0.8672 ZZZ= -7.1141 XYY= 9.3374 XXY= 23.0766 XXZ= -5.7736 XZZ= -0.8529 YZZ= -7.2282 YYZ= -2.1377 XYZ= -3.9092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1549.1312 YYYY= -351.5824 ZZZZ= -250.0878 XXXY= 26.6975 XXXZ= -9.2729 YYYX= 5.9301 YYYZ= 10.9347 ZZZX= 15.0911 ZZZY= 10.4060 XXYY= -326.4547 XXZZ= -281.8847 YYZZ= -93.8264 XXYZ= 5.8559 YYXZ= 8.5846 ZZXY= 11.7807 N-N= 4.886918309708D+02 E-N=-2.057459339646D+03 KE= 4.593154348493D+02 Exact polarizability: 95.969 -2.061 89.108 -0.707 1.787 81.850 Approx polarizability: 89.918 -1.432 99.489 -0.069 4.313 92.242 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.00375 0.00134 0.00125 2 C(13) -0.00013 -0.15040 -0.05367 -0.05017 3 H(1) 0.00000 0.02061 0.00735 0.00687 4 H(1) -0.00001 -0.06456 -0.02304 -0.02153 5 C(13) 0.00142 1.59159 0.56792 0.53090 6 C(13) 0.00005 0.05909 0.02108 0.01971 7 H(1) 0.00005 0.21436 0.07649 0.07150 8 H(1) 0.00038 1.67655 0.59824 0.55924 9 C(13) 0.01291 14.51676 5.17994 4.84227 10 H(1) -0.00005 -0.24306 -0.08673 -0.08108 11 H(1) 0.00076 3.39403 1.21107 1.13213 12 C(13) -0.01101 -12.38180 -4.41813 -4.13012 13 H(1) 0.00101 4.50906 1.60894 1.50406 14 H(1) 0.00206 9.19184 3.27988 3.06607 15 C(13) -0.00006 -0.06821 -0.02434 -0.02275 16 H(1) 0.00000 -0.00662 -0.00236 -0.00221 17 H(1) 0.00000 0.01293 0.00461 0.00431 18 H(1) 0.00000 0.00471 0.00168 0.00157 19 O(17) -0.00003 0.01787 0.00638 0.00596 20 H(1) 0.00000 0.00793 0.00283 0.00264 21 O(17) 0.04170 -25.28114 -9.02094 -8.43288 22 O(17) 0.03982 -24.13720 -8.61275 -8.05130 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001094 -0.000576 -0.000518 2 Atom 0.001198 -0.000175 -0.001023 3 Atom 0.001161 -0.000249 -0.000913 4 Atom 0.000973 -0.000408 -0.000566 5 Atom 0.005370 -0.002680 -0.002690 6 Atom 0.009059 -0.004055 -0.005004 7 Atom 0.004717 -0.003202 -0.001515 8 Atom 0.014430 -0.006384 -0.008046 9 Atom 0.024639 -0.009548 -0.015091 10 Atom 0.002505 -0.000974 -0.001532 11 Atom 0.000844 0.002140 -0.002984 12 Atom -0.000163 0.009649 -0.009486 13 Atom -0.007780 0.006019 0.001762 14 Atom -0.008083 0.015294 -0.007211 15 Atom 0.001923 -0.001066 -0.000856 16 Atom 0.001424 -0.000793 -0.000632 17 Atom 0.002003 -0.001379 -0.000624 18 Atom 0.001133 -0.000635 -0.000498 19 Atom 0.003008 -0.001547 -0.001461 20 Atom 0.001868 -0.001030 -0.000838 21 Atom 1.106908 -0.617504 -0.489403 22 Atom 2.076402 -1.178972 -0.897429 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000687 0.000768 -0.000262 2 Atom -0.000827 0.000362 -0.000185 3 Atom -0.001066 0.000240 -0.000080 4 Atom -0.000416 0.000158 -0.000047 5 Atom -0.000786 -0.000660 0.000061 6 Atom -0.004130 0.002511 -0.000423 7 Atom -0.002065 0.004605 -0.000793 8 Atom 0.000551 -0.001348 0.000516 9 Atom -0.011816 -0.000834 0.000599 10 Atom -0.005989 -0.004519 0.003035 11 Atom -0.004058 0.000842 -0.001506 12 Atom -0.008898 0.006116 -0.006995 13 Atom -0.006053 0.005806 -0.012780 14 Atom -0.002567 -0.000174 -0.002701 15 Atom -0.000437 -0.000982 0.000144 16 Atom -0.000908 -0.001124 0.000404 17 Atom 0.000092 -0.001656 -0.000029 18 Atom -0.000180 -0.000538 0.000057 19 Atom 0.000356 0.000424 0.000028 20 Atom 0.000360 0.000857 0.000160 21 Atom 0.596469 -0.808654 -0.296152 22 Atom 1.114639 -1.461442 -0.471244 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.445 -0.159 -0.148 -0.4714 -0.5911 0.6546 1 H(1) Bbb -0.0008 -0.433 -0.154 -0.144 -0.0018 0.7428 0.6695 Bcc 0.0016 0.878 0.313 0.293 0.8819 -0.3144 0.3512 Baa -0.0011 -0.146 -0.052 -0.049 -0.1247 0.0879 0.9883 2 C(13) Bbb -0.0006 -0.076 -0.027 -0.025 0.4291 0.9029 -0.0262 Bcc 0.0016 0.221 0.079 0.074 0.8946 -0.4208 0.1504 Baa -0.0010 -0.507 -0.181 -0.169 -0.2278 -0.2385 0.9440 3 H(1) Bbb -0.0008 -0.431 -0.154 -0.144 0.4215 0.8498 0.3164 Bcc 0.0018 0.938 0.335 0.313 0.8777 -0.4700 0.0931 Baa -0.0006 -0.310 -0.111 -0.104 -0.0818 0.0711 0.9941 4 H(1) Bbb -0.0005 -0.279 -0.100 -0.093 0.2721 0.9611 -0.0464 Bcc 0.0011 0.590 0.210 0.197 0.9588 -0.2667 0.0980 Baa -0.0028 -0.370 -0.132 -0.123 0.1123 0.9661 0.2325 5 C(13) Bbb -0.0027 -0.368 -0.131 -0.123 0.0556 -0.2397 0.9693 Bcc 0.0055 0.738 0.263 0.246 0.9921 -0.0959 -0.0806 Baa -0.0056 -0.755 -0.270 -0.252 -0.2876 -0.5433 0.7887 6 C(13) Bbb -0.0050 -0.675 -0.241 -0.225 0.1271 0.7946 0.5937 Bcc 0.0107 1.430 0.510 0.477 0.9493 -0.2710 0.1595 Baa -0.0041 -2.192 -0.782 -0.731 -0.4910 -0.4857 0.7232 7 H(1) Bbb -0.0035 -1.867 -0.666 -0.623 -0.0771 0.8512 0.5192 Bcc 0.0076 4.059 1.448 1.354 0.8677 -0.1992 0.4554 Baa -0.0083 -4.421 -1.577 -1.475 0.0636 -0.2786 0.9583 8 H(1) Bbb -0.0062 -3.328 -1.188 -1.110 -0.0074 0.9601 0.2796 Bcc 0.0145 7.749 2.765 2.585 0.9979 0.0249 -0.0590 Baa -0.0152 -2.035 -0.726 -0.679 -0.0281 -0.1643 0.9860 9 C(13) Bbb -0.0132 -1.769 -0.631 -0.590 0.2975 0.9403 0.1651 Bcc 0.0283 3.804 1.357 1.269 0.9543 -0.2979 -0.0224 Baa -0.0055 -2.946 -1.051 -0.983 0.6496 0.7405 0.1724 10 H(1) Bbb -0.0041 -2.201 -0.786 -0.734 0.2320 -0.4090 0.8826 Bcc 0.0096 5.147 1.837 1.717 0.7240 -0.5333 -0.4374 Baa -0.0034 -1.835 -0.655 -0.612 0.1740 0.3726 0.9115 11 H(1) Bbb -0.0025 -1.326 -0.473 -0.442 0.7552 0.5435 -0.3663 Bcc 0.0059 3.160 1.128 1.054 -0.6319 0.7522 -0.1869 Baa -0.0129 -1.728 -0.617 -0.577 -0.3382 0.1546 0.9283 12 C(13) Bbb -0.0051 -0.681 -0.243 -0.227 0.7959 0.5733 0.1945 Bcc 0.0180 2.410 0.860 0.804 -0.5021 0.8046 -0.3170 Baa -0.0105 -5.615 -2.004 -1.873 0.9056 0.0037 -0.4241 13 H(1) Bbb -0.0089 -4.748 -1.694 -1.584 0.3054 0.6879 0.6584 Bcc 0.0194 10.363 3.698 3.457 -0.2942 0.7258 -0.6219 Baa -0.0086 -4.570 -1.631 -1.524 0.9049 0.1427 0.4010 14 H(1) Bbb -0.0073 -3.904 -1.393 -1.302 -0.4125 0.0618 0.9089 Bcc 0.0159 8.473 3.023 2.826 -0.1050 0.9878 -0.1148 Baa -0.0012 -0.157 -0.056 -0.052 0.2855 -0.1172 0.9512 15 C(13) Bbb -0.0011 -0.151 -0.054 -0.051 0.1641 0.9838 0.0719 Bcc 0.0023 0.308 0.110 0.103 0.9442 -0.1356 -0.3001 Baa -0.0011 -0.602 -0.215 -0.201 0.2920 -0.3027 0.9073 16 H(1) Bbb -0.0011 -0.596 -0.213 -0.199 0.3982 0.9010 0.1724 Bcc 0.0022 1.198 0.427 0.400 0.8696 -0.3109 -0.3836 Baa -0.0014 -0.762 -0.272 -0.254 0.4228 -0.2857 0.8600 17 H(1) Bbb -0.0014 -0.735 -0.262 -0.245 0.1046 0.9581 0.2668 Bcc 0.0028 1.497 0.534 0.499 0.9002 0.0229 -0.4350 Baa -0.0007 -0.353 -0.126 -0.118 0.2240 -0.4107 0.8838 18 H(1) Bbb -0.0007 -0.348 -0.124 -0.116 0.2029 0.9067 0.3698 Bcc 0.0013 0.701 0.250 0.234 0.9532 -0.0965 -0.2864 Baa -0.0016 0.114 0.041 0.038 -0.0837 0.9941 0.0695 19 O(17) Bbb -0.0015 0.109 0.039 0.036 -0.0874 -0.0767 0.9932 Bcc 0.0031 -0.223 -0.079 -0.074 0.9927 0.0770 0.0933 Baa -0.0011 -0.606 -0.216 -0.202 -0.1270 -0.6737 0.7280 20 H(1) Bbb -0.0010 -0.549 -0.196 -0.183 -0.2759 0.7289 0.6265 Bcc 0.0022 1.155 0.412 0.385 0.9528 0.1213 0.2784 Baa -0.8623 62.399 22.265 20.814 0.1309 0.6184 0.7749 21 O(17) Bbb -0.7783 56.314 20.094 18.784 -0.4505 0.7334 -0.5092 Bcc 1.6406 -118.713 -42.360 -39.598 0.8832 0.2824 -0.3746 Baa -1.5324 110.882 39.566 36.986 -0.1105 0.9028 0.4156 22 O(17) Bbb -1.4905 107.850 38.483 35.975 0.4443 -0.3292 0.8332 Bcc 3.0229 -218.732 -78.049 -72.961 0.8891 0.2767 -0.3647 --------------------------------------------------------------------------------- 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 --- 0.0006 0.0009 0.0015 3.1488 5.9191 9.8079 Low frequencies --- 27.4538 69.5416 87.4593 Diagonal vibrational polarizability: 49.0797691 14.6165135 64.8542525 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 -- 27.3778 69.5320 87.4587 Red. masses -- 3.8142 9.9592 3.5458 Frc consts -- 0.0017 0.0284 0.0160 IR Inten -- 1.7161 2.4044 0.2317 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.20 0.15 -0.01 0.10 0.04 -0.30 -0.16 -0.03 2 6 -0.04 0.07 0.17 -0.03 0.07 0.03 -0.12 -0.06 -0.01 3 1 -0.03 0.03 0.26 -0.01 0.05 0.07 -0.07 -0.02 -0.15 4 1 -0.03 0.04 0.22 -0.04 0.11 0.00 -0.09 -0.06 0.18 5 6 0.01 -0.01 0.00 -0.10 0.02 0.02 0.03 0.02 -0.03 6 6 -0.01 0.02 -0.12 -0.10 -0.06 0.01 0.00 0.12 -0.14 7 1 -0.10 0.03 -0.13 -0.11 -0.13 0.02 -0.06 0.23 -0.16 8 1 0.04 0.03 -0.16 -0.13 -0.04 0.08 0.06 0.10 -0.25 9 6 0.00 0.04 -0.19 -0.06 -0.05 -0.08 -0.01 0.10 -0.06 10 1 -0.03 0.13 -0.20 -0.08 0.05 -0.09 -0.12 0.09 -0.07 11 1 0.03 0.01 -0.28 -0.02 -0.07 -0.16 0.08 0.12 -0.09 12 6 0.01 -0.03 -0.13 -0.06 -0.13 -0.05 0.03 0.00 0.11 13 1 0.05 -0.20 -0.10 -0.03 -0.29 -0.01 0.16 0.07 0.12 14 1 0.01 0.00 -0.25 -0.05 -0.09 -0.16 0.08 -0.08 0.26 15 6 0.12 -0.16 0.02 -0.09 0.03 0.02 0.15 0.05 0.00 16 1 0.18 -0.21 0.10 0.00 -0.01 0.03 -0.01 0.14 -0.09 17 1 0.14 -0.23 -0.10 -0.17 -0.03 0.00 0.36 0.19 0.00 18 1 0.13 -0.15 0.10 -0.10 0.13 0.02 0.19 -0.15 0.09 19 8 -0.03 0.04 -0.08 -0.18 0.07 0.01 0.09 -0.04 0.07 20 1 -0.11 0.14 -0.11 -0.24 0.09 -0.01 0.05 -0.08 0.07 21 8 -0.03 0.07 0.06 -0.12 -0.07 0.12 -0.19 -0.14 0.11 22 8 -0.02 -0.04 0.24 0.68 0.09 -0.08 0.01 -0.01 -0.08 4 5 6 A A A Frequencies -- 121.6360 185.5342 239.1638 Red. masses -- 2.3450 3.2452 1.1392 Frc consts -- 0.0204 0.0658 0.0384 IR Inten -- 0.8864 0.2514 25.4001 Atom AN X Y Z X Y Z X Y Z 1 1 0.29 0.12 0.05 -0.19 -0.04 0.01 0.03 0.03 -0.01 2 6 0.09 0.01 0.02 -0.15 -0.03 0.01 -0.05 -0.04 -0.02 3 1 -0.04 0.00 0.18 -0.20 0.01 -0.02 -0.16 -0.02 0.04 4 1 0.07 -0.08 -0.18 -0.14 -0.10 0.05 -0.06 -0.13 -0.10 5 6 0.04 -0.01 0.04 -0.04 0.05 0.02 -0.01 0.00 -0.01 6 6 0.05 -0.01 0.14 -0.03 0.18 0.07 0.00 0.03 -0.03 7 1 0.10 -0.24 0.17 -0.02 0.24 0.06 -0.02 0.06 -0.03 8 1 0.07 0.11 0.35 -0.02 0.14 0.00 0.00 0.01 -0.06 9 6 -0.01 0.12 -0.11 0.06 0.10 0.10 0.02 0.01 0.01 10 1 -0.08 0.40 -0.15 0.21 0.03 0.12 0.03 -0.02 0.01 11 1 0.02 0.01 -0.38 0.09 0.17 0.21 0.03 0.03 0.04 12 6 0.01 0.01 -0.02 0.01 -0.08 -0.12 0.03 0.01 0.02 13 1 0.05 -0.01 -0.01 -0.19 -0.27 -0.12 0.04 0.03 0.02 14 1 0.07 -0.03 0.00 0.14 -0.08 -0.36 0.03 0.00 0.05 15 6 -0.07 -0.05 0.03 -0.14 -0.01 0.00 0.00 0.01 -0.01 16 1 0.04 -0.12 0.10 -0.24 0.01 0.04 0.43 -0.18 0.08 17 1 -0.23 -0.16 0.02 -0.11 0.02 0.02 -0.36 -0.27 -0.09 18 1 -0.10 0.10 -0.06 -0.15 -0.11 -0.07 -0.04 0.48 -0.01 19 8 0.08 -0.01 -0.02 0.17 -0.02 -0.06 0.02 -0.02 0.03 20 1 0.13 0.02 -0.02 0.30 0.00 -0.03 -0.45 0.22 -0.09 21 8 -0.14 -0.06 0.02 0.03 -0.03 -0.06 0.02 -0.01 0.01 22 8 -0.04 0.00 -0.07 0.06 -0.10 0.05 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 259.5774 271.6536 286.3246 Red. masses -- 1.6404 1.4503 1.0288 Frc consts -- 0.0651 0.0631 0.0497 IR Inten -- 2.3912 17.8821 56.7717 Atom AN X Y Z X Y Z X Y Z 1 1 0.42 0.26 0.03 0.21 0.29 0.07 -0.19 -0.14 -0.02 2 6 0.06 0.02 -0.02 -0.08 0.01 0.03 0.01 0.01 0.00 3 1 -0.22 0.01 0.28 -0.39 0.01 0.35 0.18 0.01 -0.16 4 1 0.02 -0.21 -0.38 -0.11 -0.28 -0.26 0.03 0.16 0.19 5 6 0.03 0.00 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.03 -0.03 0.00 -0.04 0.00 0.00 -0.02 7 1 0.00 0.13 -0.05 -0.06 -0.01 -0.05 -0.01 0.04 -0.02 8 1 0.02 -0.03 -0.13 -0.03 -0.01 -0.04 0.01 0.00 -0.04 9 6 -0.04 -0.03 0.09 0.01 -0.02 -0.07 0.00 0.00 0.00 10 1 0.08 -0.21 0.12 -0.08 0.05 -0.08 0.01 -0.03 0.01 11 1 -0.11 0.03 0.28 0.05 -0.03 -0.15 -0.01 0.01 0.03 12 6 -0.09 -0.02 -0.06 0.06 0.01 0.06 -0.01 0.00 0.00 13 1 -0.19 -0.12 -0.05 0.15 0.11 0.05 0.00 0.00 0.00 14 1 -0.04 -0.01 -0.18 0.00 0.00 0.17 -0.01 0.00 0.00 15 6 0.10 0.03 0.00 -0.04 0.03 0.00 0.00 -0.01 0.00 16 1 0.17 0.01 -0.03 -0.07 0.04 -0.01 0.29 -0.15 0.07 17 1 0.08 0.00 -0.02 -0.03 0.05 0.02 -0.25 -0.22 -0.07 18 1 0.10 0.10 0.06 -0.04 0.00 -0.02 -0.03 0.31 -0.01 19 8 0.02 0.00 0.01 -0.02 0.00 0.02 -0.02 0.01 0.00 20 1 0.20 -0.12 0.06 0.42 -0.27 0.14 0.59 -0.34 0.16 21 8 -0.11 0.01 0.00 0.10 -0.01 0.00 -0.02 0.00 0.00 22 8 0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 350.9100 358.6870 432.7709 Red. masses -- 2.2885 2.6303 3.3997 Frc consts -- 0.1660 0.1994 0.3752 IR Inten -- 2.2677 3.9558 13.8720 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 0.06 0.02 -0.23 0.22 0.13 -0.10 -0.10 0.02 2 6 0.15 0.05 0.01 -0.02 0.05 0.18 -0.07 -0.09 0.02 3 1 0.28 -0.02 0.06 0.09 -0.02 0.28 -0.25 -0.01 -0.01 4 1 0.12 0.23 -0.07 0.01 0.08 0.39 -0.05 -0.32 0.05 5 6 0.01 -0.02 0.03 0.04 -0.04 -0.02 0.05 -0.01 0.02 6 6 -0.02 0.07 -0.15 0.02 -0.10 -0.04 0.11 -0.05 -0.01 7 1 -0.21 0.30 -0.20 0.00 -0.11 -0.04 0.07 -0.03 -0.01 8 1 0.10 -0.01 -0.41 -0.01 -0.11 -0.04 0.08 -0.09 -0.04 9 6 0.01 0.01 -0.04 -0.02 -0.11 -0.03 0.20 -0.06 0.01 10 1 0.01 -0.12 -0.02 -0.02 -0.16 -0.02 0.42 -0.31 0.05 11 1 0.05 0.07 0.07 -0.08 -0.11 0.03 0.02 0.00 0.30 12 6 0.02 0.01 -0.02 -0.03 0.00 -0.01 0.17 0.05 -0.12 13 1 0.05 0.02 -0.01 0.01 0.01 -0.01 0.24 -0.09 -0.08 14 1 0.02 0.01 0.01 -0.09 0.02 0.02 0.19 0.05 -0.16 15 6 -0.17 -0.06 0.01 -0.07 0.18 -0.05 -0.08 -0.01 0.00 16 1 -0.30 -0.06 0.12 -0.03 0.24 -0.22 -0.19 0.02 0.03 17 1 -0.22 -0.06 0.05 -0.21 0.24 0.19 -0.11 0.02 0.08 18 1 -0.19 -0.15 -0.20 -0.10 0.34 -0.16 -0.10 -0.08 -0.15 19 8 0.03 -0.06 0.13 0.15 -0.07 -0.06 -0.13 0.08 -0.01 20 1 -0.16 -0.07 0.10 -0.02 0.10 -0.11 0.00 -0.01 0.03 21 8 -0.01 0.00 0.00 -0.04 0.01 0.01 -0.14 0.02 0.08 22 8 0.00 0.00 0.00 -0.01 0.03 0.00 -0.05 0.10 -0.03 13 14 15 A A A Frequencies -- 460.3802 472.2896 511.0258 Red. masses -- 3.1658 2.6318 3.0804 Frc consts -- 0.3953 0.3459 0.4740 IR Inten -- 3.6232 9.3566 0.8265 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.25 -0.07 0.20 -0.32 0.06 0.15 0.08 -0.01 2 6 -0.04 0.01 -0.10 0.09 -0.16 0.04 0.02 0.06 -0.03 3 1 -0.16 0.14 -0.33 0.06 -0.11 -0.08 0.20 -0.04 0.05 4 1 -0.04 -0.08 -0.18 0.07 -0.14 -0.08 -0.02 0.31 -0.16 5 6 0.01 0.14 0.10 0.00 -0.09 0.12 -0.14 -0.03 0.01 6 6 -0.07 -0.08 -0.04 -0.03 0.05 -0.04 -0.12 0.04 0.04 7 1 -0.23 -0.09 -0.05 -0.22 0.29 -0.09 -0.14 0.05 0.03 8 1 -0.17 -0.15 -0.09 0.16 0.00 -0.31 -0.15 0.00 0.00 9 6 -0.03 -0.18 -0.08 -0.02 0.05 -0.02 0.07 -0.03 -0.01 10 1 -0.05 -0.22 -0.08 -0.05 0.07 -0.02 0.12 0.05 -0.01 11 1 -0.08 -0.18 -0.04 0.02 0.05 -0.05 0.18 0.00 -0.04 12 6 -0.03 -0.03 0.00 0.00 0.01 0.02 0.08 -0.13 -0.02 13 1 0.09 0.02 0.01 0.01 0.06 0.01 0.03 -0.48 0.04 14 1 -0.16 0.02 0.09 0.00 -0.01 0.06 0.07 -0.02 -0.36 15 6 -0.02 -0.04 0.14 -0.02 0.09 0.15 0.03 0.02 0.04 16 1 -0.06 -0.11 0.34 0.05 0.17 -0.08 0.16 0.04 -0.11 17 1 -0.01 -0.13 -0.01 -0.07 0.19 0.36 0.16 0.06 -0.01 18 1 -0.02 -0.12 0.10 -0.03 0.24 0.18 0.08 0.06 0.31 19 8 0.20 0.13 -0.01 -0.07 0.03 -0.17 0.02 -0.12 -0.05 20 1 0.17 0.32 -0.04 0.16 0.21 -0.15 0.03 -0.03 -0.06 21 8 -0.01 0.02 0.02 0.02 -0.01 -0.02 0.05 0.02 0.14 22 8 -0.02 0.04 -0.01 0.01 -0.03 0.01 -0.09 0.16 -0.09 16 17 18 A A A Frequencies -- 542.4827 759.8007 782.7620 Red. masses -- 2.2078 1.8809 1.9516 Frc consts -- 0.3828 0.6398 0.7045 IR Inten -- 6.2051 1.8264 0.9595 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.06 -0.02 -0.11 0.14 -0.09 0.06 -0.09 0.06 2 6 -0.01 0.06 -0.03 -0.07 0.12 -0.08 0.04 -0.08 0.05 3 1 0.14 -0.01 0.01 -0.10 0.13 -0.08 0.06 -0.09 0.07 4 1 -0.03 0.26 -0.13 -0.07 0.10 -0.06 0.04 -0.08 0.04 5 6 -0.12 -0.01 0.01 0.00 -0.01 0.00 -0.03 0.01 0.01 6 6 -0.07 0.00 0.04 0.12 -0.08 0.01 -0.10 0.02 0.11 7 1 -0.08 -0.12 0.06 0.06 0.35 -0.05 -0.24 0.42 0.05 8 1 -0.14 0.02 0.13 0.13 -0.27 -0.37 -0.17 -0.21 -0.28 9 6 0.06 -0.02 -0.03 0.05 -0.02 0.08 0.06 -0.08 0.04 10 1 0.25 -0.21 0.01 -0.13 0.40 0.01 0.05 0.38 -0.01 11 1 -0.04 0.05 0.22 0.01 -0.26 -0.37 0.11 -0.24 -0.34 12 6 0.09 0.14 -0.05 0.01 0.03 0.02 0.03 -0.02 0.00 13 1 0.31 0.47 -0.08 -0.17 -0.01 0.00 0.07 0.14 -0.03 14 1 0.01 0.05 0.36 0.10 0.01 -0.09 -0.07 -0.01 0.14 15 6 0.01 0.00 0.05 -0.02 0.00 0.10 0.02 -0.01 -0.16 16 1 0.10 0.02 -0.06 0.00 0.00 0.09 0.06 -0.01 -0.19 17 1 0.13 0.04 -0.01 -0.01 0.01 0.11 0.08 -0.01 -0.23 18 1 0.05 0.01 0.27 -0.01 0.02 0.14 0.04 -0.02 -0.07 19 8 0.02 -0.09 -0.04 -0.02 -0.07 -0.02 0.02 0.06 0.03 20 1 0.03 -0.01 -0.05 -0.02 -0.04 -0.03 0.01 0.04 0.03 21 8 -0.09 0.00 -0.07 -0.04 0.01 -0.04 -0.05 0.03 -0.04 22 8 0.05 -0.07 0.06 0.01 -0.01 0.01 0.00 0.01 0.02 19 20 21 A A A Frequencies -- 869.9700 912.7483 943.4395 Red. masses -- 2.9637 1.8367 1.7161 Frc consts -- 1.3216 0.9015 0.9000 IR Inten -- 8.0499 2.4564 7.6814 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.05 0.01 -0.14 -0.01 -0.05 -0.23 0.24 -0.10 2 6 0.01 0.00 0.01 0.01 0.11 -0.03 0.08 -0.06 -0.03 3 1 -0.02 0.03 -0.03 -0.26 0.27 -0.20 -0.02 -0.11 0.20 4 1 0.01 0.00 0.00 0.03 -0.18 0.05 0.15 -0.27 0.32 5 6 -0.03 -0.01 0.03 0.09 -0.02 0.05 0.05 0.10 -0.07 6 6 -0.05 -0.13 0.03 0.00 0.04 0.12 -0.06 0.02 0.02 7 1 -0.25 0.13 -0.02 -0.17 0.31 0.07 -0.03 0.08 0.02 8 1 -0.02 -0.23 -0.22 0.24 0.01 -0.15 -0.15 -0.04 -0.02 9 6 -0.10 0.07 0.02 -0.05 0.00 -0.07 -0.01 -0.01 0.01 10 1 -0.04 0.05 0.03 0.30 -0.05 -0.03 0.03 0.07 0.00 11 1 -0.50 -0.07 0.08 -0.15 0.04 0.12 -0.05 -0.05 -0.03 12 6 0.06 0.25 -0.09 -0.06 -0.05 -0.07 0.00 0.03 -0.03 13 1 -0.06 -0.19 -0.02 0.34 0.12 -0.04 0.06 0.02 -0.02 14 1 0.28 0.23 -0.41 -0.30 -0.01 0.26 -0.03 0.04 0.00 15 6 0.00 -0.01 -0.07 0.03 -0.03 -0.03 -0.01 0.11 0.08 16 1 0.06 0.00 -0.14 -0.01 0.03 -0.13 -0.07 -0.09 0.58 17 1 0.06 0.01 -0.11 -0.04 0.04 0.13 0.02 -0.13 -0.31 18 1 0.02 0.00 0.03 0.00 0.04 -0.14 0.01 -0.19 0.03 19 8 0.04 0.04 0.02 -0.03 -0.06 -0.01 -0.03 -0.08 -0.04 20 1 0.04 0.08 0.02 -0.05 -0.05 -0.02 -0.05 -0.09 -0.04 21 8 0.08 -0.11 0.12 0.04 -0.02 0.05 0.01 -0.02 0.02 22 8 0.00 -0.06 -0.04 -0.01 0.01 -0.01 0.00 0.00 -0.01 22 23 24 A A A Frequencies -- 953.1582 993.9891 1010.2740 Red. masses -- 1.8376 2.0830 1.7502 Frc consts -- 0.9836 1.2126 1.0525 IR Inten -- 13.5002 15.9117 10.8573 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.32 0.09 -0.32 0.22 -0.14 -0.09 0.29 -0.10 2 6 0.02 0.07 0.06 0.07 0.04 -0.07 -0.03 -0.02 -0.08 3 1 -0.19 0.27 -0.30 -0.20 0.10 0.03 0.14 -0.17 0.18 4 1 0.00 -0.13 -0.11 0.14 -0.33 0.28 -0.02 0.14 0.03 5 6 0.07 0.06 0.06 0.02 -0.06 -0.02 0.05 -0.08 -0.08 6 6 -0.11 -0.02 -0.03 -0.08 -0.09 0.01 -0.10 0.03 0.01 7 1 -0.11 -0.17 -0.01 -0.30 -0.06 -0.01 0.09 0.04 0.03 8 1 -0.26 -0.02 0.10 0.10 -0.05 -0.07 -0.25 -0.01 0.05 9 6 0.01 0.01 0.04 -0.07 0.09 0.01 -0.02 -0.01 0.05 10 1 -0.17 0.04 0.03 -0.10 -0.12 0.03 0.04 0.17 0.03 11 1 0.07 0.00 -0.04 -0.04 0.17 0.16 -0.01 -0.06 -0.07 12 6 0.08 0.02 0.04 0.13 -0.10 0.06 0.03 0.01 -0.05 13 1 -0.14 -0.07 0.02 0.05 -0.09 0.05 0.12 0.06 -0.05 14 1 0.22 -0.01 -0.13 0.33 -0.18 0.01 -0.03 0.02 0.03 15 6 0.09 0.01 -0.03 -0.04 -0.03 0.01 0.08 -0.06 0.09 16 1 -0.15 0.03 0.10 0.11 0.00 -0.18 -0.17 0.08 -0.02 17 1 -0.17 -0.03 0.15 0.09 0.06 0.03 -0.25 0.04 0.57 18 1 0.01 0.01 -0.49 0.00 0.05 0.27 -0.02 0.11 -0.39 19 8 -0.04 -0.11 -0.03 0.03 0.04 0.02 0.02 0.07 0.01 20 1 0.00 -0.01 -0.04 -0.03 -0.03 0.02 -0.06 -0.09 0.02 21 8 -0.03 0.02 -0.04 -0.04 0.06 -0.08 0.00 -0.01 0.02 22 8 0.00 0.00 0.01 0.00 0.03 0.02 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1035.3534 1076.2925 1104.4475 Red. masses -- 1.6733 1.7874 2.4036 Frc consts -- 1.0568 1.2199 1.7274 IR Inten -- 7.4585 7.2428 3.7642 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.05 -0.03 0.15 -0.31 0.12 -0.06 0.17 -0.06 2 6 0.08 0.03 0.00 0.03 0.01 0.08 -0.01 -0.01 -0.04 3 1 -0.21 0.17 -0.09 -0.06 0.12 -0.17 0.04 -0.08 0.10 4 1 0.13 -0.36 0.17 0.01 -0.10 -0.08 0.00 0.08 0.05 5 6 0.02 0.01 -0.04 -0.02 0.04 -0.09 0.03 0.00 0.05 6 6 -0.04 0.07 -0.03 0.04 0.04 -0.04 0.06 0.19 0.09 7 1 0.00 -0.13 0.00 0.44 0.11 0.00 -0.06 0.14 0.09 8 1 -0.18 0.09 0.12 -0.19 0.01 0.07 0.21 0.26 0.10 9 6 0.10 -0.07 0.00 -0.13 -0.02 0.07 -0.09 -0.18 -0.06 10 1 -0.02 0.05 -0.03 -0.10 0.13 0.05 -0.50 -0.35 -0.07 11 1 0.24 -0.06 -0.12 -0.32 -0.18 -0.08 -0.21 -0.24 -0.07 12 6 -0.07 0.09 0.01 0.10 -0.06 -0.09 0.12 0.05 0.05 13 1 -0.25 0.00 0.00 0.33 0.06 -0.08 -0.10 -0.21 0.06 14 1 -0.12 0.17 -0.13 0.05 -0.10 0.12 0.14 0.15 -0.27 15 6 -0.06 -0.07 0.03 -0.05 -0.01 0.04 0.01 -0.01 -0.02 16 1 0.12 0.04 -0.34 0.06 0.00 -0.07 0.01 0.01 -0.07 17 1 0.08 0.12 0.19 0.05 0.05 0.03 0.00 0.01 0.03 18 1 -0.03 0.14 0.32 -0.02 0.06 0.25 0.01 0.04 -0.03 19 8 0.01 0.01 0.01 0.01 0.00 0.00 -0.03 -0.02 0.00 20 1 -0.13 -0.23 0.01 -0.15 -0.25 0.00 0.02 0.06 -0.01 21 8 0.00 -0.02 0.03 0.00 0.00 0.00 -0.03 0.03 -0.03 22 8 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.03 -0.01 28 29 30 A A A Frequencies -- 1162.0658 1201.6277 1217.8720 Red. masses -- 1.6790 1.8864 1.6728 Frc consts -- 1.3358 1.6048 1.4618 IR Inten -- 26.3736 55.6587 0.7452 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.15 0.09 -0.02 0.20 -0.05 -0.09 -0.05 -0.02 2 6 -0.04 -0.03 0.05 0.00 -0.06 -0.05 0.05 0.02 0.01 3 1 0.12 -0.06 -0.03 0.09 -0.17 0.18 -0.11 0.08 -0.02 4 1 -0.07 0.13 -0.12 0.03 0.08 0.14 0.06 -0.16 0.06 5 6 0.04 0.06 -0.11 0.04 0.19 0.08 -0.10 -0.04 -0.02 6 6 0.01 -0.02 0.09 0.06 0.00 -0.03 0.00 0.00 -0.01 7 1 -0.22 0.17 0.04 0.05 0.01 -0.02 0.44 0.18 0.01 8 1 -0.09 -0.18 -0.14 -0.44 -0.20 -0.01 -0.15 -0.07 -0.02 9 6 0.02 0.03 -0.10 0.01 0.05 -0.03 0.00 0.01 -0.05 10 1 0.17 -0.17 -0.07 0.12 -0.01 -0.01 0.35 0.07 -0.02 11 1 -0.17 0.05 0.14 -0.36 -0.09 0.03 -0.15 0.00 0.06 12 6 -0.02 0.00 0.10 -0.03 -0.03 0.02 0.01 0.00 0.10 13 1 -0.07 -0.19 0.13 0.01 -0.02 0.03 0.24 -0.33 0.19 14 1 0.07 0.01 -0.10 0.14 -0.14 0.07 -0.21 0.23 -0.18 15 6 0.00 -0.01 0.04 -0.02 -0.10 -0.02 0.03 0.00 0.01 16 1 -0.02 0.01 0.04 0.05 0.04 -0.37 -0.06 0.02 0.03 17 1 -0.02 0.03 0.12 0.06 0.12 0.22 -0.07 -0.03 0.04 18 1 -0.01 0.03 0.02 -0.03 0.19 0.05 0.00 -0.03 -0.11 19 8 0.02 0.02 -0.03 -0.04 -0.07 0.00 0.00 0.00 0.03 20 1 -0.34 -0.60 -0.01 0.17 0.27 -0.01 0.16 0.30 0.01 21 8 -0.01 0.03 -0.03 0.01 -0.01 -0.02 -0.03 0.10 0.00 22 8 0.01 -0.02 0.00 0.00 0.02 0.01 0.01 -0.10 -0.05 31 32 33 A A A Frequencies -- 1241.5659 1280.4311 1307.7312 Red. masses -- 2.4192 2.1080 1.9032 Frc consts -- 2.1972 2.0363 1.9177 IR Inten -- 21.8711 11.2254 32.3666 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.11 0.01 0.02 0.11 0.00 -0.08 0.01 -0.02 2 6 -0.07 -0.02 -0.01 -0.05 0.02 0.00 0.02 0.01 0.00 3 1 0.15 -0.11 0.03 -0.03 0.08 -0.14 -0.10 0.06 -0.02 4 1 -0.08 0.20 -0.06 -0.08 0.23 -0.15 0.01 0.02 -0.01 5 6 0.16 0.07 0.05 0.19 -0.16 0.04 -0.04 -0.07 0.01 6 6 -0.02 -0.04 -0.04 -0.06 0.07 -0.04 0.05 0.05 0.00 7 1 -0.26 -0.18 -0.04 0.07 -0.11 0.00 -0.25 -0.15 -0.02 8 1 0.05 0.03 0.05 -0.38 -0.01 0.09 -0.26 -0.07 0.02 9 6 -0.05 0.02 0.09 0.03 -0.01 -0.01 0.07 0.04 0.00 10 1 -0.09 0.14 0.08 0.33 0.16 -0.01 -0.15 -0.14 0.00 11 1 0.29 0.12 -0.02 -0.39 -0.20 -0.02 -0.46 -0.23 -0.07 12 6 0.06 -0.02 -0.03 -0.03 0.02 0.05 -0.02 -0.07 -0.03 13 1 0.32 -0.04 0.01 0.07 -0.20 0.11 -0.32 0.42 -0.15 14 1 -0.45 0.31 -0.10 0.10 -0.04 -0.01 0.20 -0.25 0.13 15 6 -0.06 -0.02 -0.02 -0.08 0.06 -0.01 0.02 0.02 0.00 16 1 0.13 -0.03 -0.12 0.21 -0.10 0.09 -0.03 0.00 0.07 17 1 0.14 0.08 -0.06 0.13 0.02 -0.25 -0.05 -0.04 -0.03 18 1 -0.02 0.05 0.20 -0.01 -0.17 0.19 0.01 -0.05 -0.04 19 8 -0.02 -0.02 -0.02 -0.02 0.02 0.00 0.01 0.02 0.00 20 1 -0.06 -0.13 -0.01 0.04 0.07 0.01 -0.03 -0.06 0.00 21 8 -0.03 0.13 0.07 0.00 -0.03 -0.05 0.01 0.12 0.11 22 8 0.01 -0.14 -0.08 0.00 0.03 0.03 0.00 -0.09 -0.07 34 35 36 A A A Frequencies -- 1327.8244 1351.6978 1386.4809 Red. masses -- 1.3009 1.3068 1.3550 Frc consts -- 1.3513 1.4067 1.5346 IR Inten -- 17.4294 4.4696 17.1086 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.01 0.03 0.07 0.00 0.01 -0.14 0.15 -0.05 2 6 -0.02 0.01 0.02 -0.02 0.00 -0.01 0.03 -0.03 -0.02 3 1 0.06 0.02 -0.09 0.07 -0.05 0.03 -0.20 0.05 0.01 4 1 -0.03 -0.01 -0.07 -0.01 0.00 0.04 0.01 0.18 0.01 5 6 0.08 -0.03 -0.06 0.03 0.05 0.01 -0.03 -0.01 0.13 6 6 -0.03 -0.02 0.06 -0.09 -0.03 -0.02 0.03 -0.01 -0.01 7 1 0.35 0.31 0.06 0.28 0.09 0.01 0.25 0.11 0.01 8 1 -0.29 -0.21 -0.09 0.44 0.24 0.04 -0.26 -0.13 0.00 9 6 -0.02 0.01 -0.06 -0.04 -0.06 -0.02 -0.05 0.01 -0.02 10 1 -0.22 -0.24 -0.05 0.46 0.17 -0.02 0.05 -0.04 -0.01 11 1 0.33 0.24 0.09 0.02 -0.04 -0.04 0.16 0.13 0.03 12 6 0.03 -0.01 -0.02 0.00 0.01 0.02 0.04 -0.01 0.00 13 1 -0.28 0.25 -0.11 -0.28 0.18 -0.05 -0.18 0.12 -0.05 14 1 0.04 -0.01 -0.03 0.42 -0.24 0.03 -0.14 0.11 -0.06 15 6 -0.03 0.00 0.00 -0.02 -0.01 0.02 0.00 0.02 0.05 16 1 0.06 -0.05 0.05 0.08 0.01 -0.10 0.13 0.11 -0.30 17 1 0.04 0.06 0.03 0.07 0.02 -0.04 0.09 -0.14 -0.31 18 1 0.00 0.00 0.15 -0.03 0.00 -0.06 -0.05 -0.10 -0.34 19 8 -0.02 -0.01 0.02 0.00 -0.01 -0.01 0.02 0.02 -0.03 20 1 0.16 0.30 0.01 -0.02 -0.04 0.00 -0.21 -0.38 -0.01 21 8 0.00 0.01 0.03 0.00 0.05 0.04 0.00 -0.02 0.00 22 8 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 0.01 0.01 37 38 39 A A A Frequencies -- 1398.0793 1415.6592 1419.8336 Red. masses -- 1.2836 1.4725 1.4263 Frc consts -- 1.4782 1.7388 1.6941 IR Inten -- 9.3312 23.9527 8.7002 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.03 -0.01 -0.21 0.36 -0.01 0.24 -0.24 0.02 2 6 0.00 0.00 -0.01 0.05 -0.09 0.07 -0.05 0.06 -0.05 3 1 -0.03 0.01 0.00 -0.24 0.18 -0.35 0.19 -0.13 0.22 4 1 0.00 0.01 0.00 -0.04 0.33 -0.29 0.02 -0.20 0.25 5 6 0.00 -0.02 0.04 0.01 0.04 -0.08 0.02 -0.01 0.04 6 6 0.01 0.00 0.01 -0.06 -0.03 0.02 -0.10 -0.02 0.00 7 1 0.08 0.08 0.02 0.06 0.04 0.02 0.37 0.07 0.04 8 1 -0.14 -0.07 0.00 0.29 0.11 -0.02 0.19 0.05 -0.08 9 6 0.00 -0.03 0.01 0.08 0.02 0.01 0.12 0.05 0.00 10 1 -0.24 -0.09 -0.01 -0.26 -0.07 0.00 -0.43 -0.17 -0.01 11 1 0.31 0.10 -0.01 -0.17 -0.08 0.02 -0.32 -0.12 0.03 12 6 -0.11 0.06 -0.03 -0.02 -0.01 -0.01 -0.02 -0.02 0.00 13 1 0.52 -0.25 0.10 0.10 -0.04 0.02 0.11 0.00 0.01 14 1 0.52 -0.34 0.08 -0.05 0.00 0.01 -0.14 0.05 -0.02 15 6 0.00 0.01 0.00 -0.01 -0.02 0.07 -0.01 0.00 0.03 16 1 0.01 0.02 -0.04 0.00 0.09 -0.19 0.08 0.04 -0.13 17 1 0.01 -0.04 -0.07 0.13 -0.06 -0.15 0.09 -0.04 -0.15 18 1 0.00 -0.02 -0.04 -0.06 0.10 -0.16 -0.03 -0.01 -0.13 19 8 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.01 20 1 -0.06 -0.10 0.00 0.09 0.15 0.00 -0.06 -0.09 -0.01 21 8 0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1435.7873 1479.6483 1484.9690 Red. masses -- 1.4093 1.0859 1.0530 Frc consts -- 1.7117 1.4008 1.3681 IR Inten -- 15.3728 1.7561 0.8464 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.14 0.03 0.14 0.09 0.02 0.34 0.30 0.05 2 6 -0.03 0.05 0.01 -0.01 -0.01 0.00 -0.03 -0.02 0.00 3 1 0.27 -0.07 0.01 -0.04 0.04 -0.09 0.09 0.07 -0.33 4 1 -0.01 -0.30 -0.03 0.02 0.02 0.14 0.03 -0.09 0.27 5 6 0.01 -0.02 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.05 0.04 0.02 0.00 0.04 0.02 0.00 0.00 0.00 7 1 -0.31 -0.18 -0.01 0.11 -0.33 0.06 -0.01 -0.01 0.00 8 1 -0.09 -0.07 -0.06 0.02 -0.14 -0.34 -0.01 0.00 0.00 9 6 -0.04 -0.01 0.01 0.01 -0.05 -0.03 0.00 0.00 0.00 10 1 0.12 0.03 0.02 -0.19 0.50 -0.09 0.05 -0.02 0.01 11 1 0.07 0.01 -0.05 -0.06 0.19 0.50 0.00 -0.02 -0.04 12 6 0.00 0.01 0.00 0.02 0.01 -0.02 -0.02 -0.02 0.02 13 1 -0.01 -0.05 0.01 -0.13 -0.13 -0.01 0.14 0.24 0.00 14 1 0.03 -0.02 0.05 -0.01 -0.05 0.19 0.06 0.04 -0.28 15 6 -0.02 0.00 0.13 0.01 -0.01 0.00 0.03 0.01 0.00 16 1 0.14 0.16 -0.38 -0.09 0.01 0.04 -0.27 0.20 -0.19 17 1 0.16 -0.17 -0.33 0.04 0.00 -0.03 -0.31 -0.28 -0.12 18 1 -0.10 -0.04 -0.38 0.00 0.10 0.01 0.07 -0.06 0.25 19 8 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.14 0.25 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1486.0094 1495.0222 1498.8583 Red. masses -- 1.0893 1.0890 1.0676 Frc consts -- 1.4172 1.4340 1.4131 IR Inten -- 6.6609 3.8905 2.3800 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.12 0.02 -0.09 0.04 -0.01 0.29 -0.01 0.04 2 6 -0.01 -0.01 0.00 -0.01 0.01 0.01 0.00 -0.03 -0.02 3 1 0.02 0.03 -0.12 0.17 -0.04 -0.03 -0.26 0.09 -0.04 4 1 0.01 -0.02 0.12 -0.02 -0.15 -0.13 0.04 0.21 0.34 5 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 0.02 -0.04 6 6 -0.01 -0.02 -0.01 0.02 -0.05 -0.03 0.01 0.00 0.01 7 1 0.03 0.11 -0.02 -0.18 0.46 -0.10 -0.08 -0.01 -0.01 8 1 -0.01 0.03 0.09 -0.08 0.18 0.49 0.03 0.01 0.01 9 6 0.00 0.02 0.01 0.03 -0.03 -0.02 0.00 0.00 0.00 10 1 0.04 -0.19 0.03 -0.19 0.35 -0.07 -0.05 0.01 0.00 11 1 0.03 -0.05 -0.18 -0.12 0.11 0.37 0.02 0.01 0.01 12 6 0.04 0.04 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.32 -0.51 0.01 -0.03 0.00 -0.01 0.04 0.02 0.00 14 1 -0.14 -0.08 0.60 -0.01 -0.01 0.02 0.01 0.00 -0.03 15 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.02 0.03 0.01 16 1 -0.08 0.08 -0.10 0.07 0.02 -0.08 0.51 -0.13 -0.06 17 1 -0.17 -0.13 -0.03 -0.10 -0.05 0.01 -0.13 0.11 0.26 18 1 0.04 -0.08 0.12 0.02 -0.15 0.01 0.00 -0.50 -0.15 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 20 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.05 0.07 0.00 21 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1511.6641 1518.1564 3023.4897 Red. masses -- 1.0764 1.0638 1.0679 Frc consts -- 1.4492 1.4445 5.7515 IR Inten -- 5.9038 9.0149 22.1003 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.43 0.01 0.35 -0.04 0.05 0.02 -0.01 -0.08 2 6 -0.02 -0.01 0.02 -0.01 -0.01 -0.03 0.00 0.00 0.01 3 1 0.37 0.02 -0.42 -0.24 0.08 -0.02 0.01 0.03 0.01 4 1 0.00 -0.36 -0.02 0.04 0.18 0.39 -0.04 0.00 0.01 5 6 -0.05 0.00 0.04 -0.01 -0.04 -0.02 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.02 -0.02 -0.01 0.02 -0.03 -0.07 7 1 0.05 -0.02 0.00 -0.15 0.23 -0.05 -0.10 0.09 0.93 8 1 -0.01 -0.02 -0.03 -0.08 0.08 0.26 -0.11 0.25 -0.15 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.01 -0.08 0.01 0.03 0.01 0.00 0.01 -0.01 -0.10 11 1 -0.02 -0.03 -0.07 0.03 0.01 0.00 0.00 -0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 15 6 -0.02 -0.01 -0.02 -0.01 -0.03 0.01 0.00 0.00 0.00 16 1 0.22 -0.19 0.21 -0.18 -0.03 0.18 0.01 0.02 0.01 17 1 0.25 0.26 0.14 0.37 0.12 -0.15 0.01 -0.01 0.01 18 1 -0.05 0.05 -0.22 -0.08 0.44 -0.15 -0.03 0.00 0.00 19 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 -0.10 0.00 0.02 0.04 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3041.3198 3055.6884 3058.6348 Red. masses -- 1.0381 1.0549 1.0415 Frc consts -- 5.6576 5.8032 5.7407 IR Inten -- 23.0979 6.9054 15.3318 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.04 0.70 0.01 0.00 -0.03 0.02 -0.01 -0.13 2 6 -0.01 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 3 1 -0.16 -0.44 -0.17 -0.01 -0.03 -0.01 0.02 0.04 0.02 4 1 0.45 0.03 -0.08 0.00 0.00 0.00 -0.07 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 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.01 0.01 0.09 -0.01 0.01 0.09 0.00 0.00 0.00 8 1 -0.01 0.02 -0.01 0.01 -0.03 0.01 0.02 -0.03 0.02 9 6 0.00 -0.01 0.00 0.02 -0.05 -0.02 0.01 -0.03 -0.01 10 1 0.00 0.00 0.01 -0.03 0.04 0.51 -0.01 0.02 0.24 11 1 -0.03 0.06 -0.03 -0.25 0.56 -0.29 -0.14 0.32 -0.16 12 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.01 0.04 0.00 0.01 0.04 14 1 0.00 -0.01 0.00 -0.06 -0.11 -0.04 -0.04 -0.07 -0.02 15 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 -0.04 16 1 0.02 0.07 0.03 -0.09 -0.25 -0.11 0.15 0.42 0.17 17 1 0.04 -0.06 0.04 -0.14 0.21 -0.13 0.26 -0.40 0.25 18 1 -0.07 -0.01 0.01 0.26 0.03 -0.04 -0.48 -0.04 0.07 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 8 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 -- 3079.1447 3092.7894 3110.0531 Red. masses -- 1.0596 1.0932 1.1003 Frc consts -- 5.9192 6.1612 6.2706 IR Inten -- 20.7396 3.0038 34.3354 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.01 0.00 0.06 0.02 0.00 -0.11 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 3 1 0.00 0.00 0.00 0.02 0.04 0.02 -0.05 -0.13 -0.05 4 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 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 0.00 0.00 0.02 -0.05 0.04 0.02 -0.04 0.04 7 1 0.00 0.00 0.00 0.02 -0.02 -0.16 0.03 -0.03 -0.24 8 1 0.03 -0.06 0.03 -0.26 0.59 -0.30 -0.22 0.52 -0.26 9 6 0.00 0.00 0.02 -0.01 0.02 -0.05 0.01 -0.03 0.06 10 1 0.02 -0.03 -0.28 -0.04 0.06 0.51 0.04 -0.06 -0.51 11 1 0.00 0.02 -0.01 0.13 -0.29 0.14 -0.17 0.38 -0.18 12 6 0.04 0.04 -0.04 0.01 0.01 0.00 -0.01 -0.01 0.00 13 1 -0.08 0.12 0.67 -0.01 0.02 0.10 0.00 0.00 0.00 14 1 -0.32 -0.55 -0.19 -0.10 -0.18 -0.06 0.08 0.14 0.05 15 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.01 0.04 0.02 17 1 -0.01 0.02 -0.01 0.03 -0.04 0.03 -0.01 0.02 -0.01 18 1 0.02 0.00 0.00 -0.02 0.00 0.00 0.07 0.01 -0.01 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 8 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 -- 3115.0652 3133.2577 3137.2476 Red. masses -- 1.0990 1.1024 1.1029 Frc consts -- 6.2833 6.3763 6.3955 IR Inten -- 23.6342 6.4018 23.7233 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.03 0.63 0.00 -0.01 -0.10 0.01 0.00 -0.05 2 6 0.02 -0.05 -0.07 -0.07 -0.04 0.00 -0.02 -0.01 0.00 3 1 0.21 0.56 0.20 0.16 0.45 0.17 0.02 0.06 0.03 4 1 -0.38 -0.03 0.04 0.72 0.04 -0.11 0.16 0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 8 1 -0.02 0.04 -0.02 -0.02 0.04 -0.02 0.01 -0.03 0.01 9 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.01 -0.01 -0.10 0.00 -0.01 -0.06 0.00 0.00 -0.03 11 1 -0.06 0.12 -0.06 -0.03 0.06 -0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.03 14 1 0.02 0.03 0.01 0.02 0.03 0.01 0.01 0.03 0.01 15 6 0.00 0.01 0.00 0.04 0.02 0.01 -0.07 0.06 -0.01 16 1 -0.01 -0.03 -0.01 -0.07 -0.22 -0.09 -0.10 -0.25 -0.11 17 1 0.02 -0.03 0.02 -0.03 0.06 -0.03 0.36 -0.57 0.36 18 1 0.01 0.00 0.00 -0.33 -0.03 0.05 0.53 0.06 -0.09 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 8 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 -- 3140.0757 3144.0626 3880.6002 Red. masses -- 1.1019 1.1097 1.0661 Frc consts -- 6.4016 6.4629 9.4591 IR Inten -- 33.3659 15.3135 17.7768 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.08 0.23 0.09 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.30 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 8 1 -0.01 0.01 -0.01 0.01 -0.02 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.04 -0.02 0.02 0.16 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.01 -0.03 0.01 0.00 0.00 0.00 12 6 0.00 0.01 0.01 -0.02 -0.06 -0.07 0.00 0.00 0.00 13 1 0.01 -0.02 -0.09 -0.10 0.12 0.69 0.00 0.00 0.00 14 1 -0.05 -0.08 -0.03 0.32 0.55 0.18 0.00 0.00 0.00 15 6 -0.05 -0.06 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 16 1 0.22 0.63 0.27 0.04 0.10 0.04 0.00 0.00 0.00 17 1 -0.09 0.12 -0.08 -0.02 0.03 -0.02 0.00 0.00 0.00 18 1 0.51 0.03 -0.09 0.05 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.06 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 -0.14 -0.97 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 622.079522331.180002497.50823 X 0.99997 0.00283 -0.00675 Y -0.00301 0.99965 -0.02624 Z 0.00668 0.02626 0.99963 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13923 0.03715 0.03468 Rotational constants (GHZ): 2.90114 0.77417 0.72262 Zero-point vibrational energy 500944.9 (Joules/Mol) 119.72871 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.39 100.04 125.83 175.01 266.94 (Kelvin) 344.10 373.47 390.85 411.96 504.88 516.07 622.66 662.38 679.52 735.25 780.51 1093.18 1126.22 1251.69 1313.24 1357.40 1371.38 1430.13 1453.56 1489.64 1548.54 1589.05 1671.95 1728.87 1752.24 1786.33 1842.25 1881.53 1910.44 1944.79 1994.83 2011.52 2036.82 2042.82 2065.78 2128.88 2136.54 2138.03 2151.00 2156.52 2174.94 2184.29 4350.12 4375.78 4396.45 4400.69 4430.20 4449.83 4474.67 4481.88 4508.05 4513.79 4517.86 4523.60 5583.31 Zero-point correction= 0.190800 (Hartree/Particle) Thermal correction to Energy= 0.201830 Thermal correction to Enthalpy= 0.202774 Thermal correction to Gibbs Free Energy= 0.152858 Sum of electronic and zero-point Energies= -461.853672 Sum of electronic and thermal Energies= -461.842641 Sum of electronic and thermal Enthalpies= -461.841697 Sum of electronic and thermal Free Energies= -461.891614 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.650 39.555 105.058 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.672 Vibrational 124.873 33.593 33.438 Vibration 1 0.593 1.984 6.011 Vibration 2 0.598 1.969 4.167 Vibration 3 0.601 1.958 3.716 Vibration 4 0.609 1.931 3.074 Vibration 5 0.632 1.860 2.272 Vibration 6 0.657 1.781 1.809 Vibration 7 0.668 1.747 1.665 Vibration 8 0.675 1.726 1.586 Vibration 9 0.684 1.699 1.496 Vibration 10 0.728 1.573 1.162 Vibration 11 0.734 1.557 1.128 Vibration 12 0.794 1.399 0.850 Vibration 13 0.818 1.338 0.765 Vibration 14 0.829 1.312 0.731 Vibration 15 0.866 1.226 0.631 Vibration 16 0.898 1.156 0.560 Q Log10(Q) Ln(Q) Total Bot 0.490140D-70 -70.309680 -161.894021 Total V=0 0.283120D+18 17.451970 40.184647 Vib (Bot) 0.596105D-84 -84.224677 -193.934486 Vib (Bot) 1 0.756358D+01 0.878728 2.023345 Vib (Bot) 2 0.296634D+01 0.472222 1.087330 Vib (Bot) 3 0.235191D+01 0.371420 0.855227 Vib (Bot) 4 0.167943D+01 0.225163 0.518457 Vib (Bot) 5 0.108046D+01 0.033608 0.077385 Vib (Bot) 6 0.820172D+00 -0.086095 -0.198241 Vib (Bot) 7 0.748417D+00 -0.125857 -0.289795 Vib (Bot) 8 0.710825D+00 -0.148237 -0.341329 Vib (Bot) 9 0.669222D+00 -0.174430 -0.401640 Vib (Bot) 10 0.525464D+00 -0.279457 -0.643474 Vib (Bot) 11 0.511451D+00 -0.291196 -0.670504 Vib (Bot) 12 0.401740D+00 -0.396055 -0.911950 Vib (Bot) 13 0.369335D+00 -0.432579 -0.996051 Vib (Bot) 14 0.356452D+00 -0.447999 -1.031556 Vib (Bot) 15 0.318454D+00 -0.496954 -1.144279 Vib (Bot) 16 0.291369D+00 -0.535557 -1.233164 Vib (V=0) 0.344329D+04 3.536974 8.144183 Vib (V=0) 1 0.808009D+01 0.907416 2.089403 Vib (V=0) 2 0.350819D+01 0.545083 1.255100 Vib (V=0) 3 0.290447D+01 0.463067 1.066251 Vib (V=0) 4 0.225228D+01 0.352623 0.811945 Vib (V=0) 5 0.169054D+01 0.228026 0.525049 Vib (V=0) 6 0.146056D+01 0.164520 0.378822 Vib (V=0) 7 0.140007D+01 0.146150 0.336523 Vib (V=0) 8 0.136906D+01 0.136424 0.314127 Vib (V=0) 9 0.133538D+01 0.125604 0.289215 Vib (V=0) 10 0.122534D+01 0.088255 0.203215 Vib (V=0) 11 0.121525D+01 0.084665 0.194949 Vib (V=0) 12 0.114140D+01 0.057438 0.132256 Vib (V=0) 13 0.112162D+01 0.049845 0.114772 Vib (V=0) 14 0.111405D+01 0.046905 0.108002 Vib (V=0) 15 0.109280D+01 0.038541 0.088744 Vib (V=0) 16 0.107870D+01 0.032901 0.075758 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.681257D+06 5.833311 13.431694 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002285 -0.000004207 0.000009280 2 6 -0.000004219 0.000024985 0.000000747 3 1 -0.000002388 -0.000001677 -0.000002820 4 1 -0.000012887 -0.000003159 0.000000132 5 6 -0.000052895 -0.000109263 0.000038784 6 6 0.000034462 0.000027284 -0.000006830 7 1 -0.000003302 -0.000003807 0.000011121 8 1 0.000006969 -0.000010599 -0.000003634 9 6 -0.000025573 -0.000003945 -0.000006651 10 1 0.000000754 0.000000926 -0.000007616 11 1 0.000008058 0.000004154 0.000004949 12 6 0.000052046 -0.000077815 -0.000021138 13 1 -0.000010661 0.000006595 0.000021731 14 1 0.000007583 0.000005906 0.000002545 15 6 -0.000005214 0.000006302 -0.000003319 16 1 0.000004448 0.000005878 0.000003294 17 1 0.000004060 -0.000008835 -0.000003874 18 1 -0.000009594 -0.000002245 -0.000004292 19 8 0.000041860 0.000079465 -0.000063933 20 1 -0.000000224 0.000002963 0.000022926 21 8 -0.000032908 0.000078151 -0.000027482 22 8 -0.000002658 -0.000017058 0.000036082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109263 RMS 0.000028313 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100831 RMS 0.000015182 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 --- 0.00096 0.00180 0.00247 0.00265 0.00309 Eigenvalues --- 0.00348 0.00503 0.03348 0.03715 0.03786 Eigenvalues --- 0.03844 0.04446 0.04486 0.04543 0.04566 Eigenvalues --- 0.04581 0.04794 0.05957 0.06676 0.06781 Eigenvalues --- 0.07230 0.07762 0.09359 0.10259 0.12093 Eigenvalues --- 0.12500 0.12536 0.13123 0.13354 0.13609 Eigenvalues --- 0.14442 0.14778 0.16316 0.18251 0.19312 Eigenvalues --- 0.20753 0.22157 0.23344 0.26061 0.27638 Eigenvalues --- 0.28217 0.29481 0.30364 0.31931 0.32663 Eigenvalues --- 0.32998 0.33477 0.33554 0.34020 0.34179 Eigenvalues --- 0.34212 0.34222 0.34429 0.34681 0.34865 Eigenvalues --- 0.34955 0.35380 0.37743 0.53924 0.54213 Angle between quadratic step and forces= 78.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044041 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06461 -0.00001 0.00000 -0.00004 -0.00004 2.06457 R2 2.06027 0.00000 0.00000 0.00001 0.00001 2.06028 R3 2.05853 -0.00001 0.00000 -0.00004 -0.00004 2.05849 R4 2.88659 -0.00002 0.00000 -0.00011 -0.00011 2.88648 R5 2.90273 -0.00003 0.00000 -0.00015 -0.00015 2.90258 R6 2.87572 -0.00001 0.00000 -0.00005 -0.00005 2.87567 R7 2.69814 0.00010 0.00000 0.00038 0.00038 2.69852 R8 2.07072 -0.00001 0.00000 -0.00003 -0.00003 2.07069 R9 2.06127 -0.00001 0.00000 -0.00004 -0.00004 2.06122 R10 2.88030 0.00001 0.00000 0.00005 0.00005 2.88035 R11 2.06238 -0.00001 0.00000 -0.00002 -0.00002 2.06236 R12 2.06473 0.00000 0.00000 -0.00001 -0.00001 2.06472 R13 2.86584 -0.00002 0.00000 -0.00011 -0.00011 2.86573 R14 2.05809 -0.00002 0.00000 -0.00004 -0.00004 2.05804 R15 2.05859 -0.00001 0.00000 -0.00004 -0.00004 2.05855 R16 2.73243 0.00007 0.00000 0.00028 0.00028 2.73271 R17 2.05867 0.00000 0.00000 -0.00001 -0.00001 2.05866 R18 2.05938 -0.00001 0.00000 -0.00003 -0.00003 2.05934 R19 2.05856 -0.00001 0.00000 -0.00003 -0.00003 2.05853 R20 1.81141 -0.00002 0.00000 -0.00004 -0.00004 1.81137 R21 2.46137 -0.00003 0.00000 -0.00010 -0.00010 2.46127 A1 1.88596 0.00000 0.00000 -0.00002 -0.00002 1.88594 A2 1.89089 0.00000 0.00000 -0.00001 -0.00001 1.89088 A3 1.93224 0.00000 0.00000 0.00003 0.00003 1.93226 A4 1.88813 0.00000 0.00000 -0.00004 -0.00004 1.88809 A5 1.95187 0.00000 0.00000 0.00003 0.00003 1.95190 A6 1.91315 0.00000 0.00000 0.00000 0.00000 1.91316 A7 1.95238 -0.00001 0.00000 0.00006 0.00006 1.95244 A8 1.93202 0.00000 0.00000 0.00007 0.00007 1.93209 A9 1.90604 0.00000 0.00000 -0.00012 -0.00012 1.90593 A10 1.95176 0.00000 0.00000 0.00004 0.00004 1.95180 A11 1.88658 0.00000 0.00000 -0.00002 -0.00002 1.88656 A12 1.82999 0.00000 0.00000 -0.00005 -0.00005 1.82994 A13 1.88810 0.00001 0.00000 0.00011 0.00011 1.88821 A14 1.87551 0.00001 0.00000 0.00008 0.00008 1.87559 A15 2.02049 -0.00003 0.00000 -0.00020 -0.00020 2.02029 A16 1.85756 0.00000 0.00000 0.00004 0.00004 1.85760 A17 1.89818 0.00000 0.00000 -0.00004 -0.00004 1.89814 A18 1.91715 0.00001 0.00000 0.00003 0.00003 1.91718 A19 1.93100 -0.00001 0.00000 -0.00006 -0.00006 1.93094 A20 1.92907 -0.00001 0.00000 -0.00011 -0.00011 1.92896 A21 1.98246 0.00002 0.00000 0.00025 0.00025 1.98271 A22 1.86322 0.00000 0.00000 -0.00007 -0.00007 1.86316 A23 1.89424 -0.00001 0.00000 -0.00004 -0.00004 1.89421 A24 1.85866 0.00000 0.00000 0.00001 0.00001 1.85868 A25 1.96260 0.00001 0.00000 0.00015 0.00015 1.96275 A26 1.93915 -0.00001 0.00000 -0.00003 -0.00003 1.93912 A27 1.94166 0.00001 0.00000 0.00012 0.00012 1.94177 A28 1.92114 0.00000 0.00000 0.00005 0.00005 1.92119 A29 1.87018 -0.00002 0.00000 -0.00016 -0.00016 1.87003 A30 1.82293 0.00000 0.00000 -0.00016 -0.00016 1.82277 A31 1.94267 0.00001 0.00000 0.00005 0.00005 1.94272 A32 1.92700 0.00000 0.00000 0.00003 0.00003 1.92703 A33 1.91240 0.00000 0.00000 -0.00005 -0.00005 1.91235 A34 1.89970 0.00000 0.00000 -0.00001 -0.00001 1.89968 A35 1.88955 0.00000 0.00000 -0.00004 -0.00004 1.88951 A36 1.89143 0.00000 0.00000 0.00001 0.00001 1.89144 A37 1.89853 0.00001 0.00000 -0.00005 -0.00005 1.89848 A38 1.96115 0.00005 0.00000 0.00007 0.00007 1.96122 D1 0.95580 0.00000 0.00000 0.00021 0.00021 0.95601 D2 -3.13804 0.00000 0.00000 0.00037 0.00037 -3.13767 D3 -1.13186 0.00000 0.00000 0.00028 0.00028 -1.13158 D4 -1.14840 0.00000 0.00000 0.00020 0.00020 -1.14820 D5 1.04095 0.00000 0.00000 0.00035 0.00035 1.04130 D6 3.04713 0.00000 0.00000 0.00026 0.00026 3.04739 D7 3.04080 0.00000 0.00000 0.00022 0.00022 3.04102 D8 -1.05303 0.00000 0.00000 0.00037 0.00037 -1.05266 D9 0.95315 0.00000 0.00000 0.00028 0.00028 0.95343 D10 -1.03058 0.00000 0.00000 0.00022 0.00022 -1.03036 D11 -3.02972 0.00000 0.00000 0.00007 0.00007 -3.02965 D12 1.10395 0.00000 0.00000 0.00011 0.00011 1.10406 D13 3.07418 0.00000 0.00000 0.00005 0.00005 3.07422 D14 1.07503 0.00000 0.00000 -0.00009 -0.00009 1.07494 D15 -1.07449 0.00000 0.00000 -0.00005 -0.00005 -1.07454 D16 1.06848 0.00000 0.00000 0.00010 0.00010 1.06858 D17 -0.93066 0.00000 0.00000 -0.00005 -0.00005 -0.93071 D18 -3.08018 -0.00001 0.00000 -0.00001 -0.00001 -3.08019 D19 -1.00673 0.00000 0.00000 0.00034 0.00034 -1.00639 D20 -3.11857 0.00000 0.00000 0.00030 0.00030 -3.11828 D21 1.08267 0.00000 0.00000 0.00029 0.00029 1.08296 D22 1.18297 0.00000 0.00000 0.00050 0.00050 1.18347 D23 -0.92887 0.00000 0.00000 0.00046 0.00046 -0.92841 D24 -3.01082 0.00000 0.00000 0.00045 0.00045 -3.01036 D25 -3.06006 0.00000 0.00000 0.00047 0.00047 -3.05959 D26 1.11128 0.00000 0.00000 0.00043 0.00043 1.11171 D27 -0.97066 0.00000 0.00000 0.00042 0.00042 -0.97024 D28 1.12021 0.00000 0.00000 0.00175 0.00175 1.12196 D29 -1.00763 0.00001 0.00000 0.00176 0.00176 -1.00587 D30 -3.09201 0.00001 0.00000 0.00174 0.00174 -3.09027 D31 1.05132 0.00000 0.00000 0.00029 0.00029 1.05161 D32 -1.00872 0.00001 0.00000 0.00048 0.00048 -1.00824 D33 -3.09652 0.00000 0.00000 0.00038 0.00038 -3.09614 D34 -3.10271 -0.00001 0.00000 0.00027 0.00027 -3.10244 D35 1.12044 0.00000 0.00000 0.00046 0.00046 1.12090 D36 -0.96736 0.00000 0.00000 0.00035 0.00035 -0.96700 D37 -1.07616 0.00000 0.00000 0.00031 0.00031 -1.07585 D38 -3.13620 0.00001 0.00000 0.00050 0.00050 -3.13570 D39 1.05919 0.00000 0.00000 0.00040 0.00040 1.05958 D40 0.92698 -0.00001 0.00000 -0.00025 -0.00025 0.92673 D41 3.08919 0.00000 0.00000 -0.00009 -0.00009 3.08909 D42 -1.17094 0.00000 0.00000 -0.00024 -0.00024 -1.17118 D43 3.08253 0.00000 0.00000 -0.00018 -0.00018 3.08234 D44 -1.03845 0.00000 0.00000 -0.00003 -0.00003 -1.03848 D45 0.98461 0.00000 0.00000 -0.00017 -0.00017 0.98443 D46 -1.20044 0.00000 0.00000 -0.00027 -0.00027 -1.20071 D47 0.96177 0.00000 0.00000 -0.00011 -0.00011 0.96166 D48 2.98482 0.00000 0.00000 -0.00026 -0.00026 2.98456 D49 1.65393 0.00000 0.00000 -0.00191 -0.00191 1.65203 D50 -0.49780 -0.00001 0.00000 -0.00207 -0.00207 -0.49987 D51 -2.53586 0.00000 0.00000 -0.00197 -0.00197 -2.53783 Item Value Threshold Converged? 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MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 7 days 3 hours 24 minutes 21.8 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 6 15:14:40 2018.