Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/9105083/Gau-43345.inp" -scrdir="/scratch/9105083/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 43350. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 8-Mar-2018 ****************************************** %mem=36gb %nprocshared=12 Will use up to 12 processors via shared memory. %chk=c5t-oh-avtz-15-p005.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.74157 -1.38655 -1.73372 6 1.79894 -1.45412 -0.64115 1 1.59256 -2.49025 -0.34951 1 2.81923 -1.2151 -0.32424 6 0.79264 -0.50699 0.0165 6 -0.64 -0.76296 -0.52337 1 -0.8695 -1.8177 -0.33058 1 -0.60316 -0.64975 -1.62534 6 -1.73784 0.08272 0.06093 6 -3.15504 -0.38701 0.03725 1 -3.23398 -1.42521 0.37882 1 -3.59422 -0.3359 -0.97768 1 -3.77783 0.23958 0.68618 6 0.86111 -0.57297 1.54315 1 0.58712 -1.57921 1.88085 1 0.16653 0.13888 1.99823 1 1.87362 -0.35534 1.89433 8 1.03615 0.8612 -0.44603 8 2.30397 1.35261 0.07838 1 2.78862 1.49318 -0.75506 8 -1.63078 1.45015 -0.07612 1 -0.68405 1.67966 -0.1519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0962 estimate D2E/DX2 ! ! R2 R(2,3) 1.096 estimate D2E/DX2 ! ! R3 R(2,4) 1.0948 estimate D2E/DX2 ! ! R4 R(2,5) 1.5304 estimate D2E/DX2 ! ! R5 R(5,6) 1.5522 estimate D2E/DX2 ! ! R6 R(5,14) 1.5296 estimate D2E/DX2 ! ! R7 R(5,18) 1.4646 estimate D2E/DX2 ! ! R8 R(6,7) 1.0965 estimate D2E/DX2 ! ! R9 R(6,8) 1.1084 estimate D2E/DX2 ! ! R10 R(6,9) 1.5039 estimate D2E/DX2 ! ! R11 R(9,10) 1.4932 estimate D2E/DX2 ! ! R12 R(9,21) 1.3784 estimate D2E/DX2 ! ! R13 R(10,11) 1.0958 estimate D2E/DX2 ! ! R14 R(10,12) 1.1071 estimate D2E/DX2 ! ! R15 R(10,13) 1.0962 estimate D2E/DX2 ! ! R16 R(14,15) 1.0962 estimate D2E/DX2 ! ! R17 R(14,16) 1.0937 estimate D2E/DX2 ! ! R18 R(14,17) 1.0935 estimate D2E/DX2 ! ! R19 R(18,19) 1.4574 estimate D2E/DX2 ! ! R20 R(19,20) 0.9743 estimate D2E/DX2 ! ! R21 R(21,22) 0.9771 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.279 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.8949 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.839 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.7502 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.2985 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.6881 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.8154 estimate D2E/DX2 ! ! A8 A(2,5,14) 111.8856 estimate D2E/DX2 ! ! A9 A(2,5,18) 109.4568 estimate D2E/DX2 ! ! A10 A(6,5,14) 112.4162 estimate D2E/DX2 ! ! A11 A(6,5,18) 101.4 estimate D2E/DX2 ! ! A12 A(14,5,18) 110.3673 estimate D2E/DX2 ! ! A13 A(5,6,7) 106.8967 estimate D2E/DX2 ! ! A14 A(5,6,8) 107.3533 estimate D2E/DX2 ! ! A15 A(5,6,9) 116.4796 estimate D2E/DX2 ! ! A16 A(7,6,8) 106.2613 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.6508 estimate D2E/DX2 ! ! A18 A(8,6,9) 110.6768 estimate D2E/DX2 ! ! A19 A(6,9,10) 120.6481 estimate D2E/DX2 ! ! A20 A(6,9,21) 117.5484 estimate D2E/DX2 ! ! A21 A(10,9,21) 112.5944 estimate D2E/DX2 ! ! A22 A(9,10,11) 111.1908 estimate D2E/DX2 ! ! A23 A(9,10,12) 112.1187 estimate D2E/DX2 ! ! A24 A(9,10,13) 110.4884 estimate D2E/DX2 ! ! A25 A(11,10,12) 107.5138 estimate D2E/DX2 ! ! A26 A(11,10,13) 108.4283 estimate D2E/DX2 ! ! A27 A(12,10,13) 106.9153 estimate D2E/DX2 ! ! A28 A(5,14,15) 109.6256 estimate D2E/DX2 ! ! A29 A(5,14,16) 111.0247 estimate D2E/DX2 ! ! A30 A(5,14,17) 110.6939 estimate D2E/DX2 ! ! A31 A(15,14,16) 108.0908 estimate D2E/DX2 ! ! A32 A(15,14,17) 108.3712 estimate D2E/DX2 ! ! A33 A(16,14,17) 108.9567 estimate D2E/DX2 ! ! A34 A(5,18,19) 110.2421 estimate D2E/DX2 ! ! A35 A(18,19,20) 99.9957 estimate D2E/DX2 ! ! A36 A(9,21,22) 108.4201 estimate D2E/DX2 ! ! D1 D(1,2,5,6) 54.1834 estimate D2E/DX2 ! ! D2 D(1,2,5,14) -179.4919 estimate D2E/DX2 ! ! D3 D(1,2,5,18) -56.829 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -65.7249 estimate D2E/DX2 ! ! D5 D(3,2,5,14) 60.5998 estimate D2E/DX2 ! ! D6 D(3,2,5,18) -176.7373 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 175.1224 estimate D2E/DX2 ! ! D8 D(4,2,5,14) -58.5528 estimate D2E/DX2 ! ! D9 D(4,2,5,18) 64.1101 estimate D2E/DX2 ! ! D10 D(2,5,6,7) 57.1302 estimate D2E/DX2 ! ! D11 D(2,5,6,8) -56.5436 estimate D2E/DX2 ! ! D12 D(2,5,6,9) 178.7792 estimate D2E/DX2 ! ! D13 D(14,5,6,7) -68.8992 estimate D2E/DX2 ! ! D14 D(14,5,6,8) 177.427 estimate D2E/DX2 ! ! D15 D(14,5,6,9) 52.7499 estimate D2E/DX2 ! ! D16 D(18,5,6,7) 173.2457 estimate D2E/DX2 ! ! D17 D(18,5,6,8) 59.572 estimate D2E/DX2 ! ! D18 D(18,5,6,9) -65.1052 estimate D2E/DX2 ! ! D19 D(2,5,14,15) -63.0174 estimate D2E/DX2 ! ! D20 D(2,5,14,16) 177.6258 estimate D2E/DX2 ! ! D21 D(2,5,14,17) 56.4801 estimate D2E/DX2 ! ! D22 D(6,5,14,15) 62.4305 estimate D2E/DX2 ! ! D23 D(6,5,14,16) -56.9262 estimate D2E/DX2 ! ! D24 D(6,5,14,17) -178.0719 estimate D2E/DX2 ! ! D25 D(18,5,14,15) 174.8393 estimate D2E/DX2 ! ! D26 D(18,5,14,16) 55.4825 estimate D2E/DX2 ! ! D27 D(18,5,14,17) -65.6631 estimate D2E/DX2 ! ! D28 D(2,5,18,19) -68.519 estimate D2E/DX2 ! ! D29 D(6,5,18,19) 174.3712 estimate D2E/DX2 ! ! D30 D(14,5,18,19) 55.0434 estimate D2E/DX2 ! ! D31 D(5,6,9,10) -156.4772 estimate D2E/DX2 ! ! D32 D(5,6,9,21) 59.1538 estimate D2E/DX2 ! ! D33 D(7,6,9,10) -35.7572 estimate D2E/DX2 ! ! D34 D(7,6,9,21) 179.8738 estimate D2E/DX2 ! ! D35 D(8,6,9,10) 80.5554 estimate D2E/DX2 ! ! D36 D(8,6,9,21) -63.8136 estimate D2E/DX2 ! ! D37 D(6,9,10,11) 47.3625 estimate D2E/DX2 ! ! D38 D(6,9,10,12) -73.0334 estimate D2E/DX2 ! ! D39 D(6,9,10,13) 167.8134 estimate D2E/DX2 ! ! D40 D(21,9,10,11) -166.6553 estimate D2E/DX2 ! ! D41 D(21,9,10,12) 72.9488 estimate D2E/DX2 ! ! D42 D(21,9,10,13) -46.2044 estimate D2E/DX2 ! ! D43 D(6,9,21,22) -26.7028 estimate D2E/DX2 ! ! D44 D(10,9,21,22) -173.8248 estimate D2E/DX2 ! ! D45 D(5,18,19,20) 117.563 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 112 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.741570 -1.386549 -1.733717 2 6 0 1.798937 -1.454123 -0.641147 3 1 0 1.592562 -2.490253 -0.349511 4 1 0 2.819229 -1.215097 -0.324243 5 6 0 0.792640 -0.506988 0.016496 6 6 0 -0.640001 -0.762960 -0.523374 7 1 0 -0.869500 -1.817696 -0.330581 8 1 0 -0.603155 -0.649748 -1.625344 9 6 0 -1.737840 0.082723 0.060925 10 6 0 -3.155045 -0.387014 0.037246 11 1 0 -3.233983 -1.425211 0.378815 12 1 0 -3.594219 -0.335904 -0.977682 13 1 0 -3.777831 0.239580 0.686178 14 6 0 0.861114 -0.572965 1.543154 15 1 0 0.587124 -1.579210 1.880851 16 1 0 0.166531 0.138879 1.998233 17 1 0 1.873615 -0.355342 1.894327 18 8 0 1.036145 0.861200 -0.446034 19 8 0 2.303970 1.352614 0.078381 20 1 0 2.788623 1.493176 -0.755060 21 8 0 -1.630781 1.450145 -0.076117 22 1 0 -0.684052 1.679660 -0.151904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096160 0.000000 3 H 1.776624 1.095996 0.000000 4 H 1.782516 1.094786 1.769569 0.000000 5 C 2.176543 1.530422 2.169603 2.173611 0.000000 6 C 2.743296 2.537715 2.828092 3.494332 1.552238 7 H 2.995391 2.710939 2.552340 3.737631 2.145024 8 H 2.460154 2.717666 3.136301 3.704753 2.159690 9 C 4.181602 3.919642 4.228503 4.753900 2.598665 10 C 5.302096 5.112815 5.207011 6.042214 3.949562 11 H 5.405591 5.135313 4.996029 6.097525 4.145854 12 H 5.490545 5.518134 5.651417 6.506326 4.501354 13 H 6.242113 5.977521 6.112754 6.830683 4.679214 14 C 3.489270 2.535177 2.791629 2.780957 1.529616 15 H 3.799338 2.800823 2.610636 3.158688 2.160490 16 H 4.328410 3.488371 3.802342 3.776765 2.176336 17 H 3.774060 2.764331 3.109927 2.560355 2.172039 18 O 2.684796 2.445535 3.398699 2.739568 1.464639 19 O 3.332117 2.941182 3.931516 2.649667 2.397096 20 H 3.216661 3.111113 4.178844 2.742496 2.929147 21 O 4.708208 4.529569 5.098178 5.193041 3.116395 22 H 4.217513 4.028050 4.755018 4.547779 2.643938 6 7 8 9 10 6 C 0.000000 7 H 1.096498 0.000000 8 H 1.108383 1.763931 0.000000 9 C 1.503940 2.125767 2.160446 0.000000 10 C 2.604050 2.721372 3.057021 1.493212 0.000000 11 H 2.825113 2.499613 3.396947 2.147874 1.095789 12 H 3.019301 3.168366 3.076431 2.167970 1.107052 13 H 3.509142 3.704669 4.026488 2.139418 1.096173 14 C 2.561246 2.838180 3.491326 3.062922 4.293235 15 H 2.820000 2.658770 3.817600 3.388157 4.338668 16 H 2.796839 3.213241 3.787434 2.717157 3.892930 17 H 3.511367 3.822744 4.313832 4.073803 5.360707 18 O 2.335239 3.289574 2.522110 2.925411 4.399735 19 O 3.674878 4.504334 3.919631 4.236644 5.729646 20 H 4.110875 4.952163 4.105323 4.810829 6.284111 21 O 2.465668 3.364979 2.804580 1.378436 2.389850 22 H 2.471098 3.506824 2.757483 1.925090 3.226876 11 12 13 14 15 11 H 0.000000 12 H 1.776638 0.000000 13 H 1.778137 1.770120 0.000000 14 C 4.341869 5.124530 4.786904 0.000000 15 H 4.108611 5.215424 4.877302 1.096193 0.000000 16 H 4.078282 4.819204 4.158079 1.093739 1.772712 17 H 5.434055 6.176247 5.809681 1.093545 1.775695 18 O 4.913455 4.812066 4.984243 2.458523 3.401708 19 O 6.202862 6.225351 6.212613 2.816957 3.846043 20 H 6.787815 6.643475 6.838639 3.642254 4.608056 21 O 3.323386 2.803191 2.579997 3.595073 4.233889 22 H 4.052658 3.635035 3.513927 3.214822 4.045765 16 17 18 19 20 16 H 0.000000 17 H 1.780221 0.000000 18 O 2.693031 2.767421 0.000000 19 O 3.118915 2.529818 1.457353 0.000000 20 H 4.036101 3.357605 1.888404 0.974305 0.000000 21 O 3.041821 4.407179 2.756118 3.938991 4.471459 22 H 2.778594 3.856158 1.927555 3.014675 3.529596 21 22 21 O 0.000000 22 H 0.977096 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.741570 -1.386549 -1.733717 2 6 0 1.798937 -1.454123 -0.641147 3 1 0 1.592562 -2.490253 -0.349511 4 1 0 2.819229 -1.215097 -0.324243 5 6 0 0.792640 -0.506988 0.016496 6 6 0 -0.640001 -0.762960 -0.523374 7 1 0 -0.869500 -1.817696 -0.330581 8 1 0 -0.603155 -0.649748 -1.625344 9 6 0 -1.737840 0.082723 0.060925 10 6 0 -3.155045 -0.387014 0.037246 11 1 0 -3.233983 -1.425211 0.378815 12 1 0 -3.594219 -0.335904 -0.977682 13 1 0 -3.777831 0.239580 0.686178 14 6 0 0.861114 -0.572965 1.543154 15 1 0 0.587124 -1.579210 1.880851 16 1 0 0.166531 0.138879 1.998233 17 1 0 1.873615 -0.355342 1.894327 18 8 0 1.036145 0.861200 -0.446034 19 8 0 2.303970 1.352614 0.078381 20 1 0 2.788623 1.493176 -0.755060 21 8 0 -1.630781 1.450145 -0.076117 22 1 0 -0.684052 1.679660 -0.151904 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5443419 1.0419034 0.8954367 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 504.2100034245 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 = 504.1961205188 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.73D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 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) = -462.035171500 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0067 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, after 0.7500 ********************************************************************** 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 -- -19.32568 -19.32199 -19.26074 -10.36430 -10.32953 Alpha occ. eigenvalues -- -10.29837 -10.28657 -10.27819 -10.27456 -1.22962 Alpha occ. eigenvalues -- -1.13773 -1.03074 -0.89919 -0.85453 -0.79787 Alpha occ. eigenvalues -- -0.79588 -0.68474 -0.66534 -0.61779 -0.59692 Alpha occ. eigenvalues -- -0.57574 -0.56245 -0.53094 -0.51511 -0.50573 Alpha occ. eigenvalues -- -0.49868 -0.48004 -0.47634 -0.46763 -0.46131 Alpha occ. eigenvalues -- -0.44845 -0.43687 -0.43030 -0.41017 -0.40084 Alpha occ. eigenvalues -- -0.36303 -0.23265 Alpha virt. eigenvalues -- 0.02519 0.03224 0.03727 0.03892 0.05082 Alpha virt. eigenvalues -- 0.05241 0.05538 0.05975 0.06221 0.07218 Alpha virt. eigenvalues -- 0.07647 0.07783 0.08006 0.08521 0.10308 Alpha virt. eigenvalues -- 0.10914 0.11273 0.11955 0.12162 0.12540 Alpha virt. eigenvalues -- 0.12718 0.13491 0.13697 0.14093 0.14284 Alpha virt. eigenvalues -- 0.14599 0.14912 0.15284 0.16081 0.16507 Alpha virt. eigenvalues -- 0.17054 0.17367 0.17655 0.18455 0.18729 Alpha virt. eigenvalues -- 0.19432 0.19697 0.20324 0.21019 0.21484 Alpha virt. eigenvalues -- 0.21721 0.22398 0.22862 0.23591 0.24101 Alpha virt. eigenvalues -- 0.24534 0.24820 0.25435 0.25713 0.26524 Alpha virt. eigenvalues -- 0.26856 0.27132 0.27689 0.28006 0.28332 Alpha virt. eigenvalues -- 0.29305 0.30125 0.30465 0.31134 0.31202 Alpha virt. eigenvalues -- 0.31375 0.32448 0.32696 0.34150 0.34203 Alpha virt. eigenvalues -- 0.34636 0.34941 0.35186 0.35585 0.35794 Alpha virt. eigenvalues -- 0.35992 0.36575 0.36970 0.37220 0.37689 Alpha virt. eigenvalues -- 0.37953 0.38377 0.38677 0.38965 0.39927 Alpha virt. eigenvalues -- 0.40404 0.40664 0.41257 0.41533 0.41861 Alpha virt. eigenvalues -- 0.42333 0.42501 0.43410 0.43583 0.44524 Alpha virt. eigenvalues -- 0.44836 0.45676 0.46042 0.46336 0.46616 Alpha virt. eigenvalues -- 0.47089 0.47329 0.47598 0.47978 0.48189 Alpha virt. eigenvalues -- 0.48392 0.49103 0.49639 0.49956 0.50433 Alpha virt. eigenvalues -- 0.50933 0.51349 0.51823 0.52062 0.52779 Alpha virt. eigenvalues -- 0.53253 0.53720 0.54714 0.55444 0.55986 Alpha virt. eigenvalues -- 0.56371 0.56715 0.57184 0.57833 0.58892 Alpha virt. eigenvalues -- 0.59356 0.60130 0.60570 0.60686 0.61493 Alpha virt. eigenvalues -- 0.61772 0.62526 0.63151 0.63454 0.64173 Alpha virt. eigenvalues -- 0.65456 0.66994 0.67048 0.67918 0.68282 Alpha virt. eigenvalues -- 0.68791 0.69047 0.69486 0.70845 0.71079 Alpha virt. eigenvalues -- 0.72301 0.72823 0.73757 0.73940 0.74916 Alpha virt. eigenvalues -- 0.75414 0.75641 0.76223 0.76293 0.77784 Alpha virt. eigenvalues -- 0.78521 0.78875 0.79186 0.79901 0.80491 Alpha virt. eigenvalues -- 0.80946 0.81703 0.82711 0.83485 0.83981 Alpha virt. eigenvalues -- 0.84150 0.84669 0.85196 0.85531 0.85831 Alpha virt. eigenvalues -- 0.86581 0.87356 0.88072 0.88515 0.89543 Alpha virt. eigenvalues -- 0.89851 0.90635 0.91371 0.91635 0.92486 Alpha virt. eigenvalues -- 0.92955 0.93280 0.93681 0.94293 0.94856 Alpha virt. eigenvalues -- 0.95923 0.96611 0.97346 0.97568 0.98475 Alpha virt. eigenvalues -- 0.98846 0.99269 0.99962 1.00154 1.00685 Alpha virt. eigenvalues -- 1.00922 1.01143 1.02164 1.02779 1.03638 Alpha virt. eigenvalues -- 1.03777 1.04470 1.04771 1.05880 1.07043 Alpha virt. eigenvalues -- 1.07411 1.07604 1.08750 1.09003 1.09334 Alpha virt. eigenvalues -- 1.10200 1.11417 1.11956 1.12093 1.13177 Alpha virt. eigenvalues -- 1.13452 1.14687 1.15158 1.15690 1.16109 Alpha virt. eigenvalues -- 1.16616 1.17308 1.18154 1.18995 1.19518 Alpha virt. eigenvalues -- 1.20276 1.21226 1.21767 1.22642 1.23651 Alpha virt. eigenvalues -- 1.23960 1.24239 1.26090 1.26811 1.27656 Alpha virt. eigenvalues -- 1.27912 1.28572 1.28776 1.30150 1.31037 Alpha virt. eigenvalues -- 1.31160 1.32677 1.33005 1.33386 1.34342 Alpha virt. eigenvalues -- 1.35077 1.35188 1.36259 1.37415 1.37995 Alpha virt. eigenvalues -- 1.38510 1.39241 1.40754 1.41856 1.42153 Alpha virt. eigenvalues -- 1.42333 1.43095 1.43673 1.44093 1.45453 Alpha virt. eigenvalues -- 1.45865 1.46642 1.47007 1.47851 1.48212 Alpha virt. eigenvalues -- 1.49209 1.50312 1.50965 1.51106 1.51792 Alpha virt. eigenvalues -- 1.52210 1.52766 1.54078 1.54717 1.55573 Alpha virt. eigenvalues -- 1.56244 1.56774 1.57510 1.57846 1.58828 Alpha virt. eigenvalues -- 1.59259 1.60013 1.60124 1.60833 1.61155 Alpha virt. eigenvalues -- 1.62087 1.62705 1.63622 1.63875 1.64138 Alpha virt. eigenvalues -- 1.64893 1.65050 1.66173 1.67144 1.67762 Alpha virt. eigenvalues -- 1.68459 1.69356 1.69731 1.70073 1.70946 Alpha virt. eigenvalues -- 1.72522 1.73100 1.74305 1.74454 1.74900 Alpha virt. eigenvalues -- 1.75958 1.76591 1.76980 1.77759 1.79392 Alpha virt. eigenvalues -- 1.79936 1.80373 1.81844 1.82845 1.83465 Alpha virt. eigenvalues -- 1.83962 1.84450 1.85289 1.85869 1.86594 Alpha virt. eigenvalues -- 1.86674 1.89425 1.90670 1.90754 1.92250 Alpha virt. eigenvalues -- 1.92503 1.93532 1.93826 1.94832 1.95859 Alpha virt. eigenvalues -- 1.96377 1.97867 1.98105 1.98712 2.01313 Alpha virt. eigenvalues -- 2.01656 2.02628 2.03417 2.04610 2.04991 Alpha virt. eigenvalues -- 2.05232 2.06816 2.08056 2.08773 2.09336 Alpha virt. eigenvalues -- 2.10683 2.11594 2.13158 2.13881 2.14031 Alpha virt. eigenvalues -- 2.14986 2.15800 2.17361 2.17899 2.18839 Alpha virt. eigenvalues -- 2.19717 2.21842 2.22544 2.23760 2.25302 Alpha virt. eigenvalues -- 2.26099 2.27104 2.27619 2.28530 2.29831 Alpha virt. eigenvalues -- 2.32072 2.32563 2.34238 2.35366 2.36025 Alpha virt. eigenvalues -- 2.38375 2.38983 2.39995 2.42359 2.42904 Alpha virt. eigenvalues -- 2.44086 2.45896 2.46673 2.47493 2.48472 Alpha virt. eigenvalues -- 2.48927 2.50106 2.51818 2.52478 2.56674 Alpha virt. eigenvalues -- 2.57986 2.58337 2.59615 2.63807 2.65628 Alpha virt. eigenvalues -- 2.66239 2.68138 2.68325 2.70017 2.72210 Alpha virt. eigenvalues -- 2.73510 2.74312 2.76669 2.78684 2.81149 Alpha virt. eigenvalues -- 2.83586 2.85202 2.87443 2.88516 2.91542 Alpha virt. eigenvalues -- 2.93688 2.95031 2.96614 2.97639 2.99713 Alpha virt. eigenvalues -- 3.02401 3.03077 3.06443 3.07524 3.08982 Alpha virt. eigenvalues -- 3.12839 3.13310 3.14926 3.16609 3.17769 Alpha virt. eigenvalues -- 3.18249 3.21573 3.24946 3.26490 3.29028 Alpha virt. eigenvalues -- 3.31095 3.31503 3.32997 3.35062 3.35999 Alpha virt. eigenvalues -- 3.37558 3.38033 3.40030 3.42127 3.42763 Alpha virt. eigenvalues -- 3.43654 3.44034 3.44527 3.45603 3.47004 Alpha virt. eigenvalues -- 3.48270 3.49263 3.49452 3.51689 3.53296 Alpha virt. eigenvalues -- 3.55161 3.56417 3.57124 3.57828 3.58435 Alpha virt. eigenvalues -- 3.58937 3.59763 3.60608 3.61040 3.61359 Alpha virt. eigenvalues -- 3.64116 3.64838 3.66434 3.66868 3.68041 Alpha virt. eigenvalues -- 3.69600 3.69999 3.71878 3.72177 3.73517 Alpha virt. eigenvalues -- 3.74668 3.75173 3.75402 3.77434 3.77995 Alpha virt. eigenvalues -- 3.79016 3.80230 3.81165 3.82614 3.83697 Alpha virt. eigenvalues -- 3.84785 3.86001 3.87035 3.87675 3.87892 Alpha virt. eigenvalues -- 3.89612 3.91834 3.92421 3.94055 3.95367 Alpha virt. eigenvalues -- 3.96687 3.97325 3.98366 4.00060 4.00680 Alpha virt. eigenvalues -- 4.01654 4.02313 4.02944 4.04375 4.06066 Alpha virt. eigenvalues -- 4.07473 4.08376 4.09111 4.10368 4.11845 Alpha virt. eigenvalues -- 4.12600 4.13928 4.14556 4.17376 4.17766 Alpha virt. eigenvalues -- 4.18999 4.20626 4.20714 4.22653 4.23926 Alpha virt. eigenvalues -- 4.24106 4.26983 4.27560 4.28708 4.28978 Alpha virt. eigenvalues -- 4.30120 4.31728 4.33284 4.34293 4.36096 Alpha virt. eigenvalues -- 4.38626 4.39971 4.41454 4.42325 4.42924 Alpha virt. eigenvalues -- 4.44065 4.45144 4.46938 4.48281 4.50048 Alpha virt. eigenvalues -- 4.51600 4.52583 4.53889 4.54895 4.55389 Alpha virt. eigenvalues -- 4.56839 4.58548 4.58739 4.59550 4.60944 Alpha virt. eigenvalues -- 4.61936 4.63591 4.64796 4.66644 4.67898 Alpha virt. eigenvalues -- 4.68444 4.70881 4.71040 4.73294 4.75082 Alpha virt. eigenvalues -- 4.77308 4.79263 4.79505 4.80742 4.81012 Alpha virt. eigenvalues -- 4.82944 4.86407 4.87962 4.88784 4.89584 Alpha virt. eigenvalues -- 4.90881 4.94577 4.96330 4.97504 4.99546 Alpha virt. eigenvalues -- 5.00645 5.01609 5.03652 5.04045 5.06617 Alpha virt. eigenvalues -- 5.07635 5.08692 5.10082 5.11825 5.12295 Alpha virt. eigenvalues -- 5.14045 5.16722 5.17817 5.18076 5.18605 Alpha virt. eigenvalues -- 5.20318 5.20784 5.22256 5.24205 5.25712 Alpha virt. eigenvalues -- 5.25973 5.28856 5.30779 5.30987 5.32725 Alpha virt. eigenvalues -- 5.34198 5.35235 5.35949 5.37729 5.40205 Alpha virt. eigenvalues -- 5.41475 5.44195 5.46540 5.47540 5.49027 Alpha virt. eigenvalues -- 5.50823 5.53733 5.54355 5.55263 5.58426 Alpha virt. eigenvalues -- 5.61575 5.62485 5.64367 5.67031 5.74874 Alpha virt. eigenvalues -- 5.77320 5.79179 5.82152 5.84739 5.86398 Alpha virt. eigenvalues -- 5.89547 5.89950 5.92495 5.93741 5.98621 Alpha virt. eigenvalues -- 5.99073 6.01153 6.02530 6.05063 6.07323 Alpha virt. eigenvalues -- 6.11028 6.22973 6.30602 6.33861 6.38707 Alpha virt. eigenvalues -- 6.43939 6.45809 6.50450 6.52504 6.54426 Alpha virt. eigenvalues -- 6.60247 6.61929 6.62440 6.65530 6.68406 Alpha virt. eigenvalues -- 6.69493 6.70656 6.73214 6.75173 6.78107 Alpha virt. eigenvalues -- 6.81032 6.86491 6.87947 6.90515 6.94846 Alpha virt. eigenvalues -- 6.97958 6.99875 7.02800 7.07260 7.12140 Alpha virt. eigenvalues -- 7.12838 7.16022 7.17893 7.27436 7.31707 Alpha virt. eigenvalues -- 7.33364 7.37129 7.41707 7.52774 7.58413 Alpha virt. eigenvalues -- 7.67738 7.77689 7.84940 7.95826 8.14784 Alpha virt. eigenvalues -- 8.21802 8.37666 15.21262 15.60655 15.75516 Alpha virt. eigenvalues -- 16.23766 17.09010 17.37222 17.77280 18.81568 Alpha virt. eigenvalues -- 19.57533 Beta occ. eigenvalues -- -19.32570 -19.32198 -19.25715 -10.36389 -10.31856 Beta occ. eigenvalues -- -10.29880 -10.28659 -10.27811 -10.27510 -1.22956 Beta occ. eigenvalues -- -1.12665 -1.03044 -0.89576 -0.84421 -0.79756 Beta occ. eigenvalues -- -0.79367 -0.67750 -0.65876 -0.61727 -0.59213 Beta occ. eigenvalues -- -0.56847 -0.55921 -0.52116 -0.51185 -0.50149 Beta occ. eigenvalues -- -0.48729 -0.47884 -0.47565 -0.46511 -0.45759 Beta occ. eigenvalues -- -0.44613 -0.43195 -0.41260 -0.40675 -0.39537 Beta occ. eigenvalues -- -0.36236 Beta virt. eigenvalues -- 0.02528 0.03323 0.04006 0.04044 0.04779 Beta virt. eigenvalues -- 0.05418 0.05718 0.06167 0.06307 0.06675 Beta virt. eigenvalues -- 0.07369 0.08096 0.08168 0.08455 0.08807 Beta virt. eigenvalues -- 0.10513 0.11179 0.11678 0.12143 0.12298 Beta virt. eigenvalues -- 0.12690 0.13004 0.13691 0.13876 0.14415 Beta virt. eigenvalues -- 0.14567 0.14805 0.15311 0.15598 0.16302 Beta virt. eigenvalues -- 0.16842 0.17319 0.17579 0.17828 0.18640 Beta virt. eigenvalues -- 0.18886 0.19606 0.20098 0.20494 0.21290 Beta virt. eigenvalues -- 0.21693 0.22035 0.22483 0.23123 0.23856 Beta virt. eigenvalues -- 0.24400 0.24828 0.25051 0.25585 0.26142 Beta virt. eigenvalues -- 0.26800 0.27258 0.27291 0.27930 0.28179 Beta virt. eigenvalues -- 0.28538 0.29536 0.30477 0.30972 0.31309 Beta virt. eigenvalues -- 0.31487 0.31768 0.32595 0.32945 0.34335 Beta virt. eigenvalues -- 0.34413 0.34902 0.35227 0.35409 0.35760 Beta virt. eigenvalues -- 0.35942 0.36195 0.36625 0.37106 0.37333 Beta virt. eigenvalues -- 0.37825 0.38184 0.38537 0.38892 0.39192 Beta virt. eigenvalues -- 0.40054 0.40487 0.40942 0.41528 0.41680 Beta virt. eigenvalues -- 0.42199 0.42517 0.42790 0.43574 0.43883 Beta virt. eigenvalues -- 0.44700 0.44940 0.45809 0.46201 0.46520 Beta virt. eigenvalues -- 0.46705 0.47236 0.47443 0.47889 0.48095 Beta virt. eigenvalues -- 0.48359 0.48497 0.49222 0.49881 0.50038 Beta virt. eigenvalues -- 0.50579 0.51104 0.51560 0.51978 0.52207 Beta virt. eigenvalues -- 0.52965 0.53462 0.53827 0.54716 0.55589 Beta virt. eigenvalues -- 0.56102 0.56406 0.56808 0.57409 0.58034 Beta virt. eigenvalues -- 0.58981 0.59436 0.60192 0.60613 0.60843 Beta virt. eigenvalues -- 0.61540 0.61921 0.62816 0.63214 0.63517 Beta virt. eigenvalues -- 0.64195 0.65617 0.67068 0.67239 0.68154 Beta virt. eigenvalues -- 0.68337 0.68859 0.69084 0.69491 0.70935 Beta virt. eigenvalues -- 0.71140 0.72361 0.72993 0.73846 0.74028 Beta virt. eigenvalues -- 0.74850 0.75461 0.75747 0.76235 0.76343 Beta virt. eigenvalues -- 0.77908 0.78597 0.78973 0.79405 0.79897 Beta virt. eigenvalues -- 0.80679 0.81054 0.81824 0.82728 0.83528 Beta virt. eigenvalues -- 0.84201 0.84252 0.84829 0.85244 0.85596 Beta virt. eigenvalues -- 0.85960 0.86686 0.87483 0.88236 0.88533 Beta virt. eigenvalues -- 0.89555 0.89934 0.90656 0.91402 0.91668 Beta virt. eigenvalues -- 0.92542 0.93060 0.93320 0.93805 0.94273 Beta virt. eigenvalues -- 0.94998 0.95986 0.96613 0.97477 0.97691 Beta virt. eigenvalues -- 0.98518 0.98947 0.99308 1.00120 1.00248 Beta virt. eigenvalues -- 1.00744 1.00971 1.01242 1.02264 1.02879 Beta virt. eigenvalues -- 1.03720 1.04096 1.04507 1.04839 1.05913 Beta virt. eigenvalues -- 1.07190 1.07403 1.07653 1.08758 1.09096 Beta virt. eigenvalues -- 1.09343 1.10235 1.11536 1.12005 1.12180 Beta virt. eigenvalues -- 1.13173 1.13517 1.14785 1.15279 1.15738 Beta virt. eigenvalues -- 1.16196 1.16716 1.17336 1.18163 1.19045 Beta virt. eigenvalues -- 1.19591 1.20309 1.21257 1.21840 1.22789 Beta virt. eigenvalues -- 1.23726 1.24088 1.24255 1.26293 1.26891 Beta virt. eigenvalues -- 1.27685 1.27882 1.28608 1.28802 1.30185 Beta virt. eigenvalues -- 1.31050 1.31202 1.32656 1.33059 1.33568 Beta virt. eigenvalues -- 1.34404 1.35189 1.35279 1.36352 1.37483 Beta virt. eigenvalues -- 1.38114 1.38598 1.39410 1.40859 1.41931 Beta virt. eigenvalues -- 1.42193 1.42420 1.43198 1.43848 1.44148 Beta virt. eigenvalues -- 1.45514 1.45965 1.46716 1.47105 1.47929 Beta virt. eigenvalues -- 1.48282 1.49421 1.50418 1.51051 1.51165 Beta virt. eigenvalues -- 1.51876 1.52248 1.52784 1.54272 1.54918 Beta virt. eigenvalues -- 1.55678 1.56310 1.56809 1.57620 1.57957 Beta virt. eigenvalues -- 1.58929 1.59449 1.60108 1.60228 1.60920 Beta virt. eigenvalues -- 1.61232 1.62136 1.62785 1.63756 1.64075 Beta virt. eigenvalues -- 1.64282 1.64974 1.65253 1.66344 1.67299 Beta virt. eigenvalues -- 1.67844 1.68529 1.69492 1.69838 1.70264 Beta virt. eigenvalues -- 1.71435 1.72662 1.73358 1.74376 1.74978 Beta virt. eigenvalues -- 1.74995 1.76049 1.76600 1.77122 1.77858 Beta virt. eigenvalues -- 1.79484 1.80012 1.80484 1.81960 1.82969 Beta virt. eigenvalues -- 1.83476 1.84024 1.84519 1.85446 1.85914 Beta virt. eigenvalues -- 1.86704 1.86753 1.89483 1.90811 1.90868 Beta virt. eigenvalues -- 1.92386 1.92531 1.93566 1.94140 1.94969 Beta virt. eigenvalues -- 1.96005 1.96505 1.98022 1.98239 1.99039 Beta virt. eigenvalues -- 2.01398 2.01874 2.02736 2.03536 2.04721 Beta virt. eigenvalues -- 2.05084 2.05344 2.07092 2.08176 2.08800 Beta virt. eigenvalues -- 2.09499 2.10793 2.11670 2.13228 2.13923 Beta virt. eigenvalues -- 2.14092 2.15149 2.15877 2.17434 2.17986 Beta virt. eigenvalues -- 2.18907 2.19841 2.21985 2.22694 2.23862 Beta virt. eigenvalues -- 2.25485 2.26178 2.27216 2.27672 2.28795 Beta virt. eigenvalues -- 2.30165 2.32233 2.32712 2.34299 2.35626 Beta virt. eigenvalues -- 2.36285 2.38521 2.39053 2.40079 2.42448 Beta virt. eigenvalues -- 2.43055 2.44208 2.46130 2.46984 2.47651 Beta virt. eigenvalues -- 2.48717 2.49229 2.50212 2.51993 2.52884 Beta virt. eigenvalues -- 2.56946 2.58078 2.58643 2.59744 2.63922 Beta virt. eigenvalues -- 2.65835 2.66576 2.68349 2.68457 2.70180 Beta virt. eigenvalues -- 2.72333 2.73702 2.74534 2.76846 2.78796 Beta virt. eigenvalues -- 2.81472 2.83698 2.85336 2.88089 2.88775 Beta virt. eigenvalues -- 2.91829 2.93908 2.95289 2.96740 2.97976 Beta virt. eigenvalues -- 2.99996 3.02641 3.03318 3.06772 3.08155 Beta virt. eigenvalues -- 3.09100 3.13097 3.13685 3.15247 3.17212 Beta virt. eigenvalues -- 3.18362 3.19418 3.21825 3.25352 3.27081 Beta virt. eigenvalues -- 3.29545 3.31383 3.31651 3.33259 3.35294 Beta virt. eigenvalues -- 3.36242 3.37802 3.38214 3.40521 3.42544 Beta virt. eigenvalues -- 3.43270 3.44023 3.44204 3.44783 3.46315 Beta virt. eigenvalues -- 3.47419 3.48537 3.49381 3.50124 3.51797 Beta virt. eigenvalues -- 3.53660 3.55291 3.56572 3.57476 3.58155 Beta virt. eigenvalues -- 3.58644 3.59188 3.59984 3.60978 3.61383 Beta virt. eigenvalues -- 3.61990 3.64664 3.64952 3.66710 3.67230 Beta virt. eigenvalues -- 3.68195 3.69788 3.70317 3.72554 3.72933 Beta virt. eigenvalues -- 3.73892 3.75012 3.75792 3.76269 3.77753 Beta virt. eigenvalues -- 3.78445 3.80013 3.80843 3.81553 3.82807 Beta virt. eigenvalues -- 3.84355 3.85179 3.86169 3.87195 3.88005 Beta virt. eigenvalues -- 3.88242 3.90228 3.92109 3.92869 3.94572 Beta virt. eigenvalues -- 3.95502 3.96888 3.98044 3.98863 4.00282 Beta virt. eigenvalues -- 4.01050 4.02232 4.02833 4.03313 4.04610 Beta virt. eigenvalues -- 4.06205 4.07821 4.08855 4.09355 4.10912 Beta virt. eigenvalues -- 4.12032 4.12828 4.14242 4.14834 4.17618 Beta virt. eigenvalues -- 4.17945 4.19182 4.20757 4.21003 4.22985 Beta virt. eigenvalues -- 4.24098 4.24312 4.27192 4.27821 4.28948 Beta virt. eigenvalues -- 4.29687 4.30275 4.32076 4.33434 4.34611 Beta virt. eigenvalues -- 4.36471 4.38921 4.40318 4.41651 4.42570 Beta virt. eigenvalues -- 4.43222 4.44336 4.45465 4.47589 4.48531 Beta virt. eigenvalues -- 4.50338 4.51940 4.52658 4.54174 4.55125 Beta virt. eigenvalues -- 4.55629 4.57016 4.58866 4.58930 4.59668 Beta virt. eigenvalues -- 4.61084 4.62107 4.63897 4.65197 4.66878 Beta virt. eigenvalues -- 4.68015 4.68664 4.71062 4.71281 4.73489 Beta virt. eigenvalues -- 4.75228 4.77477 4.79418 4.79709 4.80904 Beta virt. eigenvalues -- 4.81398 4.83161 4.86570 4.88105 4.88974 Beta virt. eigenvalues -- 4.89751 4.91065 4.94724 4.96537 4.97696 Beta virt. eigenvalues -- 4.99811 5.00784 5.01887 5.03768 5.04292 Beta virt. eigenvalues -- 5.06822 5.07766 5.08843 5.10274 5.12032 Beta virt. eigenvalues -- 5.12491 5.14288 5.16970 5.18010 5.18238 Beta virt. eigenvalues -- 5.18830 5.20506 5.20947 5.22461 5.24419 Beta virt. eigenvalues -- 5.26052 5.26175 5.29141 5.30902 5.31091 Beta virt. eigenvalues -- 5.32875 5.34416 5.35479 5.36090 5.37954 Beta virt. eigenvalues -- 5.40408 5.41597 5.44372 5.46762 5.47655 Beta virt. eigenvalues -- 5.49226 5.50952 5.53873 5.54551 5.55513 Beta virt. eigenvalues -- 5.58756 5.61695 5.62583 5.64433 5.67230 Beta virt. eigenvalues -- 5.75186 5.77705 5.79338 5.82301 5.84866 Beta virt. eigenvalues -- 5.86476 5.89728 5.90066 5.92594 5.93934 Beta virt. eigenvalues -- 5.98717 5.99323 6.01323 6.02823 6.05168 Beta virt. eigenvalues -- 6.07473 6.11076 6.23010 6.30757 6.34249 Beta virt. eigenvalues -- 6.38872 6.44042 6.45860 6.50489 6.52664 Beta virt. eigenvalues -- 6.54544 6.60330 6.62089 6.62661 6.65818 Beta virt. eigenvalues -- 6.68867 6.69664 6.70828 6.73701 6.75293 Beta virt. eigenvalues -- 6.78368 6.81056 6.86539 6.88028 6.90558 Beta virt. eigenvalues -- 6.95041 6.98192 7.00316 7.02978 7.07743 Beta virt. eigenvalues -- 7.12463 7.13072 7.16355 7.18282 7.27565 Beta virt. eigenvalues -- 7.32605 7.34296 7.37305 7.41814 7.52807 Beta virt. eigenvalues -- 7.58441 7.67918 7.77879 7.84977 7.96173 Beta virt. eigenvalues -- 8.14868 8.22044 8.37671 15.21296 15.61386 Beta virt. eigenvalues -- 15.75701 16.25065 17.09028 17.37303 17.77290 Beta virt. eigenvalues -- 18.81749 19.57698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.464289 0.459592 -0.005503 -0.032292 -0.025285 -0.065522 2 C 0.459592 7.033915 0.482834 0.421541 -0.458773 -0.056753 3 H -0.005503 0.482834 0.396504 -0.003770 -0.020301 -0.021550 4 H -0.032292 0.421541 -0.003770 0.412034 -0.080150 0.018535 5 C -0.025285 -0.458773 -0.020301 -0.080150 6.163949 -0.669117 6 C -0.065522 -0.056753 -0.021550 0.018535 -0.669117 6.664529 7 H -0.006904 -0.022474 -0.007554 -0.002246 -0.075064 0.462556 8 H -0.037088 -0.101807 -0.005779 0.000515 -0.159138 0.452814 9 C 0.011108 -0.069313 -0.005314 -0.004666 0.228862 -0.194110 10 C 0.000297 0.000348 0.001109 0.000897 -0.005164 -0.011652 11 H 0.000190 -0.000594 0.000016 -0.000015 -0.002083 -0.010028 12 H 0.000098 0.001002 -0.000065 0.000109 -0.003511 -0.018453 13 H 0.000003 0.001067 0.000190 0.000080 0.005174 0.001225 14 C 0.006871 -0.104285 -0.028254 -0.040352 -0.402625 -0.111141 15 H -0.001698 -0.032985 -0.002154 -0.003162 -0.017867 -0.008231 16 H -0.001115 0.022319 0.005419 -0.002335 -0.036692 -0.058784 17 H -0.000429 -0.049362 -0.008794 -0.009877 -0.031865 0.013474 18 O 0.033028 0.066678 -0.004464 -0.003605 -0.485012 0.108255 19 O -0.006624 -0.022714 -0.004341 0.000869 -0.156337 0.024305 20 H 0.000985 0.017389 -0.000853 0.006136 -0.013397 0.001163 21 O -0.001714 0.000440 -0.000085 0.000737 0.009835 0.084263 22 H -0.000848 -0.012897 -0.000367 -0.000729 -0.033915 -0.042610 7 8 9 10 11 12 1 H -0.006904 -0.037088 0.011108 0.000297 0.000190 0.000098 2 C -0.022474 -0.101807 -0.069313 0.000348 -0.000594 0.001002 3 H -0.007554 -0.005779 -0.005314 0.001109 0.000016 -0.000065 4 H -0.002246 0.000515 -0.004666 0.000897 -0.000015 0.000109 5 C -0.075064 -0.159138 0.228862 -0.005164 -0.002083 -0.003511 6 C 0.462556 0.452814 -0.194110 -0.011652 -0.010028 -0.018453 7 H 0.460433 -0.053088 -0.036983 0.013658 -0.001127 0.005903 8 H -0.053088 0.636224 -0.113067 -0.026865 0.002824 -0.010486 9 C -0.036983 -0.113067 6.545177 -0.483192 -0.026975 -0.038824 10 C 0.013658 -0.026865 -0.483192 6.490294 0.420295 0.386031 11 H -0.001127 0.002824 -0.026975 0.420295 0.375897 -0.005476 12 H 0.005903 -0.010486 -0.038824 0.386031 -0.005476 0.404479 13 H -0.000691 -0.001818 -0.066592 0.404984 -0.003518 -0.012660 14 C 0.012961 0.037773 -0.010631 -0.023819 0.003793 0.000540 15 H -0.012535 0.012038 -0.002579 -0.000928 0.001362 -0.000192 16 H 0.000890 0.000440 -0.069857 -0.000458 -0.000207 -0.000509 17 H 0.006142 0.002413 0.025218 -0.002663 -0.000006 0.000248 18 O -0.009975 0.018904 -0.040753 -0.009760 0.001254 0.000085 19 O 0.002338 0.001416 -0.007669 0.000281 -0.000142 0.000002 20 H 0.000244 -0.000496 0.000660 -0.000030 -0.000025 -0.000033 21 O 0.013647 -0.014894 -0.240528 -0.083783 -0.011699 0.022163 22 H -0.009948 0.032348 0.078164 -0.002488 0.004199 -0.006887 13 14 15 16 17 18 1 H 0.000003 0.006871 -0.001698 -0.001115 -0.000429 0.033028 2 C 0.001067 -0.104285 -0.032985 0.022319 -0.049362 0.066678 3 H 0.000190 -0.028254 -0.002154 0.005419 -0.008794 -0.004464 4 H 0.000080 -0.040352 -0.003162 -0.002335 -0.009877 -0.003605 5 C 0.005174 -0.402625 -0.017867 -0.036692 -0.031865 -0.485012 6 C 0.001225 -0.111141 -0.008231 -0.058784 0.013474 0.108255 7 H -0.000691 0.012961 -0.012535 0.000890 0.006142 -0.009975 8 H -0.001818 0.037773 0.012038 0.000440 0.002413 0.018904 9 C -0.066592 -0.010631 -0.002579 -0.069857 0.025218 -0.040753 10 C 0.404984 -0.023819 -0.000928 -0.000458 -0.002663 -0.009760 11 H -0.003518 0.003793 0.001362 -0.000207 -0.000006 0.001254 12 H -0.012660 0.000540 -0.000192 -0.000509 0.000248 0.000085 13 H 0.351659 -0.003681 -0.000720 0.000509 -0.000580 -0.001177 14 C -0.003681 6.623591 0.406574 0.405326 0.398475 0.106142 15 H -0.000720 0.406574 0.432622 -0.030363 -0.014223 0.001089 16 H 0.000509 0.405326 -0.030363 0.504784 -0.053669 0.023696 17 H -0.000580 0.398475 -0.014223 -0.053669 0.452986 -0.007150 18 O -0.001177 0.106142 0.001089 0.023696 -0.007150 8.905539 19 O 0.000016 0.023016 0.010643 -0.006395 -0.010171 -0.160398 20 H 0.000036 -0.003863 -0.001359 -0.000389 0.002486 0.028234 21 O 0.005445 0.015251 -0.001147 -0.000476 0.000944 -0.031468 22 H -0.007973 0.014174 0.002488 0.006381 0.001509 0.008640 19 20 21 22 1 H -0.006624 0.000985 -0.001714 -0.000848 2 C -0.022714 0.017389 0.000440 -0.012897 3 H -0.004341 -0.000853 -0.000085 -0.000367 4 H 0.000869 0.006136 0.000737 -0.000729 5 C -0.156337 -0.013397 0.009835 -0.033915 6 C 0.024305 0.001163 0.084263 -0.042610 7 H 0.002338 0.000244 0.013647 -0.009948 8 H 0.001416 -0.000496 -0.014894 0.032348 9 C -0.007669 0.000660 -0.240528 0.078164 10 C 0.000281 -0.000030 -0.083783 -0.002488 11 H -0.000142 -0.000025 -0.011699 0.004199 12 H 0.000002 -0.000033 0.022163 -0.006887 13 H 0.000016 0.000036 0.005445 -0.007973 14 C 0.023016 -0.003863 0.015251 0.014174 15 H 0.010643 -0.001359 -0.001147 0.002488 16 H -0.006395 -0.000389 -0.000476 0.006381 17 H -0.010171 0.002486 0.000944 0.001509 18 O -0.160398 0.028234 -0.031468 0.008640 19 O 8.495839 0.182600 0.005550 0.008402 20 H 0.182600 0.596474 0.000224 0.000691 21 O 0.005550 0.000224 9.013968 0.013291 22 H 0.008402 0.000691 0.013291 0.709275 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.003997 -0.006875 -0.001619 0.005034 0.006544 0.000365 2 C -0.006875 0.048870 0.006139 -0.001547 -0.035500 0.005824 3 H -0.001619 0.006139 0.001127 0.001083 -0.006914 0.000572 4 H 0.005034 -0.001547 0.001083 -0.010792 0.001914 0.000415 5 C 0.006544 -0.035500 -0.006914 0.001914 0.049444 -0.003952 6 C 0.000365 0.005824 0.000572 0.000415 -0.003952 -0.060492 7 H -0.001436 0.007903 0.001109 0.000853 -0.012084 0.019396 8 H 0.004045 -0.014715 -0.001215 -0.001629 0.021568 -0.005993 9 C -0.000933 -0.027050 -0.003537 0.000504 0.002445 -0.041087 10 C 0.000417 0.003598 0.000586 -0.000269 -0.002510 0.028242 11 H 0.000001 0.000042 0.000009 -0.000015 -0.000346 0.005649 12 H -0.000045 -0.000736 -0.000079 -0.000014 0.000908 -0.000981 13 H 0.000077 0.000604 0.000071 -0.000013 0.000270 0.001269 14 C -0.002188 0.006520 0.000699 0.003386 -0.010829 0.015577 15 H 0.000025 0.001511 0.000082 -0.000037 -0.002683 0.002736 16 H 0.000009 0.007573 0.001146 -0.001146 -0.002069 0.005675 17 H 0.000083 -0.012355 -0.001492 0.001858 0.011755 -0.004180 18 O -0.001086 0.001894 0.000436 0.000015 -0.002746 0.007113 19 O -0.000544 0.003884 0.000263 0.000511 -0.002934 0.000717 20 H 0.000070 -0.000954 -0.000022 -0.000175 0.000342 0.000197 21 O 0.000161 0.001281 0.000101 -0.000053 0.000730 0.009693 22 H 0.000144 -0.000692 -0.000138 0.000041 0.000537 0.013690 7 8 9 10 11 12 1 H -0.001436 0.004045 -0.000933 0.000417 0.000001 -0.000045 2 C 0.007903 -0.014715 -0.027050 0.003598 0.000042 -0.000736 3 H 0.001109 -0.001215 -0.003537 0.000586 0.000009 -0.000079 4 H 0.000853 -0.001629 0.000504 -0.000269 -0.000015 -0.000014 5 C -0.012084 0.021568 0.002445 -0.002510 -0.000346 0.000908 6 C 0.019396 -0.005993 -0.041087 0.028242 0.005649 -0.000981 7 H 0.002839 0.005537 -0.031608 0.002454 0.000424 -0.000847 8 H 0.005537 -0.006967 0.046363 -0.000212 0.000791 0.000715 9 C -0.031608 0.046363 1.314987 -0.119898 -0.018383 0.010243 10 C 0.002454 -0.000212 -0.119898 -0.031353 0.002321 0.002585 11 H 0.000424 0.000791 -0.018383 0.002321 0.000564 0.001218 12 H -0.000847 0.000715 0.010243 0.002585 0.001218 0.029129 13 H 0.001030 -0.001409 -0.025198 0.015093 0.001156 -0.005419 14 C 0.000127 0.001926 -0.018378 0.001155 -0.000233 -0.000442 15 H 0.001081 -0.000200 -0.009406 0.000364 -0.000107 0.000084 16 H 0.002895 -0.002376 -0.035314 0.003482 0.000050 -0.000591 17 H -0.002087 0.001563 0.021439 -0.001629 0.000010 0.000114 18 O 0.000565 0.000431 -0.017078 0.001452 -0.000031 -0.000442 19 O 0.000090 -0.000534 -0.002278 0.000139 -0.000008 -0.000045 20 H -0.000040 0.000108 0.000382 -0.000059 0.000002 0.000011 21 O 0.001978 -0.006097 -0.127757 0.015454 0.001441 0.001916 22 H 0.000204 0.001338 -0.027573 0.001253 -0.000258 0.000318 13 14 15 16 17 18 1 H 0.000077 -0.002188 0.000025 0.000009 0.000083 -0.001086 2 C 0.000604 0.006520 0.001511 0.007573 -0.012355 0.001894 3 H 0.000071 0.000699 0.000082 0.001146 -0.001492 0.000436 4 H -0.000013 0.003386 -0.000037 -0.001146 0.001858 0.000015 5 C 0.000270 -0.010829 -0.002683 -0.002069 0.011755 -0.002746 6 C 0.001269 0.015577 0.002736 0.005675 -0.004180 0.007113 7 H 0.001030 0.000127 0.001081 0.002895 -0.002087 0.000565 8 H -0.001409 0.001926 -0.000200 -0.002376 0.001563 0.000431 9 C -0.025198 -0.018378 -0.009406 -0.035314 0.021439 -0.017078 10 C 0.015093 0.001155 0.000364 0.003482 -0.001629 0.001452 11 H 0.001156 -0.000233 -0.000107 0.000050 0.000010 -0.000031 12 H -0.005419 -0.000442 0.000084 -0.000591 0.000114 -0.000442 13 H 0.017333 0.000791 -0.000106 0.000930 -0.000125 0.000451 14 C 0.000791 0.025613 0.002196 0.007003 -0.012750 -0.000839 15 H -0.000106 0.002196 0.000938 0.001468 -0.003074 0.000642 16 H 0.000930 0.007003 0.001468 0.005943 -0.011001 0.000353 17 H -0.000125 -0.012750 -0.003074 -0.011001 0.017832 -0.000272 18 O 0.000451 -0.000839 0.000642 0.000353 -0.000272 0.001303 19 O 0.000035 0.000032 -0.000153 0.001204 -0.001920 -0.000080 20 H -0.000012 -0.000019 0.000016 -0.000234 0.000386 0.000291 21 O 0.001510 0.000633 0.000488 0.004698 -0.002151 0.000393 22 H 0.000452 -0.001585 -0.000307 0.000116 0.000166 -0.000692 19 20 21 22 1 H -0.000544 0.000070 0.000161 0.000144 2 C 0.003884 -0.000954 0.001281 -0.000692 3 H 0.000263 -0.000022 0.000101 -0.000138 4 H 0.000511 -0.000175 -0.000053 0.000041 5 C -0.002934 0.000342 0.000730 0.000537 6 C 0.000717 0.000197 0.009693 0.013690 7 H 0.000090 -0.000040 0.001978 0.000204 8 H -0.000534 0.000108 -0.006097 0.001338 9 C -0.002278 0.000382 -0.127757 -0.027573 10 C 0.000139 -0.000059 0.015454 0.001253 11 H -0.000008 0.000002 0.001441 -0.000258 12 H -0.000045 0.000011 0.001916 0.000318 13 H 0.000035 -0.000012 0.001510 0.000452 14 C 0.000032 -0.000019 0.000633 -0.001585 15 H -0.000153 0.000016 0.000488 -0.000307 16 H 0.001204 -0.000234 0.004698 0.000116 17 H -0.001920 0.000386 -0.002151 0.000166 18 O -0.000080 0.000291 0.000393 -0.000692 19 O 0.001829 -0.000332 0.000134 -0.000200 20 H -0.000332 0.000206 0.000011 0.000075 21 O 0.000134 0.000011 0.199435 0.013884 22 H -0.000200 0.000075 0.013884 -0.020512 Mulliken charges and spin densities: 1 2 1 H 0.208559 -0.001750 2 C -1.575169 -0.004780 3 H 0.233077 -0.001594 4 H 0.321746 -0.000077 5 C 2.268475 0.013891 6 C -0.563167 0.000445 7 H 0.259816 0.000383 8 H 0.326816 0.043038 9 C 0.521863 0.890883 10 C -1.067395 -0.077335 11 H 0.252065 -0.005705 12 H 0.276436 0.037601 13 H 0.329021 0.008790 14 C -1.325835 0.018394 15 H 0.263326 -0.004444 16 H 0.291486 -0.010187 17 H 0.284893 0.002172 18 O -0.547783 -0.007926 19 O -0.380485 -0.000191 20 H 0.183123 0.000249 21 O -0.799965 0.117882 22 H 0.239097 -0.019740 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.811787 -0.008201 5 C 2.268475 0.013891 6 C 0.023465 0.043866 9 C 0.521863 0.890883 10 C -0.209873 -0.036649 14 C -0.486130 0.005936 18 O -0.547783 -0.007926 19 O -0.197362 0.000058 21 O -0.560868 0.098142 Electronic spatial extent (au): = 1428.6717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0376 Y= -2.1703 Z= -0.9981 Tot= 3.1398 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.0867 YY= -56.9081 ZZ= -55.9579 XY= 4.0771 XZ= -3.1769 YZ= -1.6979 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5642 YY= -1.2572 ZZ= -0.3070 XY= 4.0771 XZ= -3.1769 YZ= -1.6979 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.5868 YYY= 9.1712 ZZZ= -4.0572 XYY= 10.8416 XXY= 4.6479 XXZ= -10.0407 XZZ= 7.1345 YZZ= 6.0159 YYZ= -2.5533 XYZ= -6.3642 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1130.0952 YYYY= -409.6621 ZZZZ= -247.8743 XXXY= 47.4225 XXXZ= -37.9247 YYYX= 25.3881 YYYZ= -13.1490 ZZZX= -3.7839 ZZZY= -1.6987 XXYY= -273.0549 XXZZ= -232.5169 YYZZ= -111.4946 XXYZ= -16.9092 YYXZ= -12.5571 ZZXY= 7.3883 N-N= 5.041961205188D+02 E-N=-2.088694114160D+03 KE= 4.589805482420D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00111 -0.00040 -0.00037 2 C(13) -0.00121 -1.36515 -0.48712 -0.45536 3 H(1) 0.00004 0.16751 0.05977 0.05587 4 H(1) -0.00007 -0.30838 -0.11004 -0.10286 5 C(13) 0.01878 21.11108 7.53296 7.04190 6 C(13) -0.00875 -9.83818 -3.51051 -3.28166 7 H(1) 0.00093 4.13748 1.47636 1.38012 8 H(1) 0.01907 85.24300 30.41682 28.43400 9 C(13) 0.11292 126.94644 45.29764 42.34477 10 C(13) -0.01148 -12.90604 -4.60520 -4.30499 11 H(1) 0.00306 13.68075 4.88163 4.56341 12 H(1) 0.02301 102.83324 36.69346 34.30148 13 H(1) 0.00677 30.26890 10.80070 10.09662 14 C(13) 0.00244 2.74088 0.97801 0.91426 15 H(1) -0.00002 -0.10374 -0.03702 -0.03460 16 H(1) 0.00039 1.72467 0.61540 0.57529 17 H(1) 0.00010 0.42841 0.15287 0.14290 18 O(17) -0.00112 0.68183 0.24330 0.22744 19 O(17) 0.00083 -0.50247 -0.17929 -0.16760 20 H(1) 0.00002 0.07260 0.02591 0.02422 21 O(17) 0.01907 -11.55963 -4.12476 -3.85588 22 H(1) -0.00173 -7.72372 -2.75601 -2.57635 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002569 -0.001652 -0.000917 2 Atom 0.002386 -0.002099 -0.000287 3 Atom 0.001250 0.000303 -0.001553 4 Atom 0.002332 -0.001230 -0.001102 5 Atom 0.029620 -0.014622 -0.014999 6 Atom 0.019198 -0.005604 -0.013593 7 Atom -0.005793 0.011857 -0.006064 8 Atom 0.000255 -0.003975 0.003720 9 Atom -0.450534 -0.518904 0.969438 10 Atom 0.020702 -0.008645 -0.012057 11 Atom 0.005114 0.002796 -0.007911 12 Atom 0.008849 -0.006102 -0.002747 13 Atom 0.016991 -0.009125 -0.007866 14 Atom 0.008910 -0.005619 -0.003290 15 Atom 0.001760 -0.000154 -0.001606 16 Atom 0.007710 -0.008398 0.000687 17 Atom 0.003492 -0.002554 -0.000938 18 Atom 0.005730 -0.006958 0.001227 19 Atom 0.002690 0.000073 -0.002764 20 Atom 0.001976 -0.000913 -0.001062 21 Atom -0.309777 -0.367044 0.676821 22 Atom 0.020308 -0.008190 -0.012118 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001937 -0.001535 0.000781 2 Atom -0.001991 -0.001260 0.000524 3 Atom -0.002651 -0.000394 0.000416 4 Atom -0.001116 -0.000368 0.000207 5 Atom 0.003864 0.004264 0.002435 6 Atom -0.019262 -0.018460 0.009553 7 Atom -0.011492 -0.002377 0.006278 8 Atom -0.006223 -0.008216 0.005585 9 Atom -0.019148 0.306777 -0.088942 10 Atom 0.008370 0.005953 0.001925 11 Atom 0.014291 -0.001202 -0.000712 12 Atom 0.004407 0.006896 0.001454 13 Atom -0.001853 -0.005234 -0.000654 14 Atom -0.006774 0.000713 0.001761 15 Atom -0.004331 0.003697 -0.002941 16 Atom -0.000757 0.011826 0.001088 17 Atom -0.000603 0.002583 0.000064 18 Atom 0.003559 -0.001703 -0.000001 19 Atom 0.003041 -0.000282 0.000101 20 Atom 0.001063 -0.000680 -0.000200 21 Atom -0.010581 0.160950 -0.112121 22 Atom 0.022484 -0.009565 -0.007946 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0024 -1.299 -0.464 -0.433 0.3111 0.9356 -0.1667 1 H(1) Bbb -0.0015 -0.797 -0.285 -0.266 0.3705 0.0421 0.9279 Bcc 0.0039 2.097 0.748 0.699 0.8752 -0.3505 -0.3336 Baa -0.0029 -0.383 -0.137 -0.128 0.3510 0.9362 -0.0188 2 C(13) Bbb -0.0008 -0.102 -0.037 -0.034 0.3150 -0.0992 0.9439 Bcc 0.0036 0.486 0.173 0.162 0.8818 -0.3372 -0.3297 Baa -0.0019 -1.030 -0.368 -0.344 0.6116 0.7641 -0.2052 3 H(1) Bbb -0.0016 -0.855 -0.305 -0.285 0.2161 0.0882 0.9724 Bcc 0.0035 1.885 0.673 0.629 0.7611 -0.6390 -0.1112 Baa -0.0016 -0.839 -0.299 -0.280 0.2489 0.9432 -0.2200 4 H(1) Bbb -0.0011 -0.600 -0.214 -0.200 0.1625 0.1833 0.9695 Bcc 0.0027 1.439 0.514 0.480 0.9548 -0.2771 -0.1077 Baa -0.0173 -2.316 -0.826 -0.773 -0.0126 -0.6683 0.7438 5 C(13) Bbb -0.0131 -1.763 -0.629 -0.588 -0.1327 0.7384 0.6612 Bcc 0.0304 4.079 1.455 1.360 0.9911 0.0904 0.0980 Baa -0.0220 -2.950 -1.053 -0.984 0.3609 -0.1153 0.9254 6 C(13) Bbb -0.0161 -2.158 -0.770 -0.720 0.4517 0.8898 -0.0653 Bcc 0.0381 5.108 1.823 1.704 0.8159 -0.4415 -0.3732 Baa -0.0116 -6.169 -2.201 -2.058 0.8685 0.4691 -0.1602 7 H(1) Bbb -0.0077 -4.120 -1.470 -1.374 0.2589 -0.1538 0.9536 Bcc 0.0193 10.289 3.671 3.432 -0.4227 0.8696 0.2550 Baa -0.0084 -4.506 -1.608 -1.503 0.6131 0.7883 0.0522 8 H(1) Bbb -0.0057 -3.050 -1.088 -1.017 0.5216 -0.4535 0.7226 Bcc 0.0142 7.556 2.696 2.520 -0.5933 0.4158 0.6893 Baa -0.5243 -70.352 -25.103 -23.467 0.0818 0.9957 0.0425 9 C(13) Bbb -0.5139 -68.964 -24.608 -23.004 0.9759 -0.0714 -0.2061 Bcc 1.0382 139.316 49.711 46.471 0.2022 -0.0583 0.9776 Baa -0.0132 -1.769 -0.631 -0.590 -0.1271 -0.1793 0.9756 10 C(13) Bbb -0.0108 -1.452 -0.518 -0.484 -0.2785 0.9504 0.1383 Bcc 0.0240 3.221 1.149 1.074 0.9520 0.2541 0.1707 Baa -0.0104 -5.558 -1.983 -1.854 -0.6773 0.7261 -0.1187 11 H(1) Bbb -0.0079 -4.240 -1.513 -1.414 -0.0426 0.1223 0.9916 Bcc 0.0184 9.798 3.496 3.268 0.7345 0.6766 -0.0519 Baa -0.0074 -3.947 -1.408 -1.317 -0.3416 0.9135 0.2210 12 H(1) Bbb -0.0058 -3.077 -1.098 -1.026 -0.3181 -0.3336 0.8874 Bcc 0.0132 7.024 2.506 2.343 0.8844 0.2328 0.4046 Baa -0.0101 -5.385 -1.922 -1.796 0.1735 0.7572 0.6298 13 H(1) Bbb -0.0081 -4.300 -1.534 -1.434 0.1090 -0.6503 0.7518 Bcc 0.0182 9.685 3.456 3.231 0.9788 -0.0618 -0.1954 Baa -0.0089 -1.198 -0.427 -0.400 0.3476 0.8816 -0.3193 14 C(13) Bbb -0.0027 -0.356 -0.127 -0.119 0.1159 0.2976 0.9476 Bcc 0.0116 1.554 0.554 0.518 0.9305 -0.3664 0.0012 Baa -0.0040 -2.144 -0.765 -0.715 -0.3860 0.2444 0.8895 15 H(1) Bbb -0.0036 -1.938 -0.691 -0.646 0.6066 0.7937 0.0452 Bcc 0.0077 4.082 1.456 1.362 0.6950 -0.5571 0.4546 Baa -0.0096 -5.122 -1.828 -1.708 0.4006 0.7409 -0.5390 16 H(1) Bbb -0.0069 -3.701 -1.321 -1.234 -0.4441 0.6716 0.5931 Bcc 0.0165 8.822 3.148 2.943 0.8014 0.0018 0.5981 Baa -0.0027 -1.465 -0.523 -0.489 0.2434 0.8927 -0.3794 17 H(1) Bbb -0.0020 -1.052 -0.375 -0.351 -0.3421 0.4450 0.8276 Bcc 0.0047 2.517 0.898 0.840 0.9076 -0.0716 0.4137 Baa -0.0079 0.572 0.204 0.191 -0.2578 0.9650 -0.0480 18 O(17) Bbb 0.0008 -0.057 -0.020 -0.019 0.2489 0.1143 0.9617 Bcc 0.0071 -0.515 -0.184 -0.172 0.9336 0.2360 -0.2697 Baa -0.0028 0.205 0.073 0.068 0.1605 -0.2017 0.9662 19 O(17) Bbb -0.0019 0.135 0.048 0.045 -0.5255 0.8111 0.2566 Bcc 0.0047 -0.340 -0.121 -0.113 0.8355 0.5490 -0.0242 Baa -0.0013 -0.677 -0.242 -0.226 -0.3543 0.8808 -0.3140 20 H(1) Bbb -0.0012 -0.639 -0.228 -0.213 0.0777 0.3623 0.9288 Bcc 0.0025 1.316 0.470 0.439 0.9319 0.3047 -0.1968 Baa -0.3799 27.487 9.808 9.169 -0.1400 0.9822 0.1255 21 O(17) Bbb -0.3342 24.185 8.630 8.067 0.9779 0.1571 -0.1382 Bcc 0.7141 -51.672 -18.438 -17.236 0.1555 -0.1034 0.9824 Baa -0.0214 -11.421 -4.075 -3.810 -0.3854 0.8587 0.3378 22 H(1) Bbb -0.0144 -7.678 -2.740 -2.561 0.3732 -0.1897 0.9081 Bcc 0.0358 19.099 6.815 6.371 0.8439 0.4761 -0.2474 --------------------------------------------------------------------------------- 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 -0.000237710 0.000194404 0.003928638 2 6 -0.000749821 0.000306536 0.000375465 3 1 0.000165554 0.003888575 -0.000650587 4 1 -0.003666042 -0.000279533 -0.000769650 5 6 -0.000113393 0.005070991 -0.001577972 6 6 0.001671034 -0.000721258 0.000454777 7 1 0.000691677 0.003534108 -0.000323066 8 1 -0.000235181 0.000102070 0.004394859 9 6 0.000555518 0.006180073 -0.003535004 10 6 -0.000187714 -0.000449023 -0.000300551 11 1 0.000862647 0.003690512 -0.001162681 12 1 0.002540154 -0.000040862 0.003905754 13 1 0.002748721 -0.002042729 -0.002136922 14 6 -0.000275591 -0.000426325 -0.001113088 15 1 0.000823665 0.003362112 -0.001841323 16 1 0.001816112 -0.001966332 -0.002195095 17 1 -0.003282990 -0.000785520 -0.001648428 18 8 0.013216323 -0.001889933 0.008681452 19 8 -0.009251444 -0.004767579 -0.015854242 20 1 -0.006031301 -0.002393340 0.009971635 21 8 0.009246442 -0.006729789 0.000709221 22 1 -0.010306661 -0.003837159 0.000686809 ------------------------------------------------------------------- Cartesian Forces: Max 0.015854242 RMS 0.004379265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017828040 RMS 0.003471731 Search for a local minimum. Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00364 0.00374 0.00536 0.00714 Eigenvalues --- 0.00837 0.00856 0.01626 0.01977 0.03682 Eigenvalues --- 0.03987 0.05389 0.05540 0.05541 0.05645 Eigenvalues --- 0.05717 0.05768 0.07054 0.07166 0.07304 Eigenvalues --- 0.09890 0.13229 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16821 Eigenvalues --- 0.21641 0.22014 0.23238 0.25000 0.27462 Eigenvalues --- 0.29384 0.29459 0.31967 0.32772 0.32914 Eigenvalues --- 0.33100 0.34072 0.34107 0.34109 0.34110 Eigenvalues --- 0.34129 0.34152 0.34265 0.34384 0.34406 Eigenvalues --- 0.36390 0.37298 0.49389 0.51953 0.52507 RFO step: Lambda=-3.50795694D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04545121 RMS(Int)= 0.00148201 Iteration 2 RMS(Cart)= 0.00152993 RMS(Int)= 0.00000905 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000898 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07144 -0.00389 0.00000 -0.01129 -0.01129 2.06015 R2 2.07113 -0.00388 0.00000 -0.01126 -0.01126 2.05988 R3 2.06885 -0.00370 0.00000 -0.01069 -0.01069 2.05816 R4 2.89208 -0.00673 0.00000 -0.02264 -0.02264 2.86943 R5 2.93330 -0.00789 0.00000 -0.02836 -0.02836 2.90494 R6 2.89056 -0.00684 0.00000 -0.02293 -0.02293 2.86763 R7 2.76777 -0.00968 0.00000 -0.02635 -0.02635 2.74142 R8 2.07208 -0.00360 0.00000 -0.01046 -0.01046 2.06162 R9 2.09454 -0.00437 0.00000 -0.01318 -0.01318 2.08136 R10 2.84203 -0.00651 0.00000 -0.02015 -0.02015 2.82189 R11 2.82176 -0.00603 0.00000 -0.01802 -0.01802 2.80374 R12 2.60487 -0.01070 0.00000 -0.02152 -0.02152 2.58335 R13 2.07074 -0.00392 0.00000 -0.01136 -0.01136 2.05938 R14 2.09203 -0.00459 0.00000 -0.01380 -0.01380 2.07822 R15 2.07147 -0.00399 0.00000 -0.01159 -0.01159 2.05988 R16 2.07150 -0.00386 0.00000 -0.01120 -0.01120 2.06030 R17 2.06687 -0.00335 0.00000 -0.00964 -0.00964 2.05723 R18 2.06650 -0.00372 0.00000 -0.01072 -0.01072 2.05578 R19 2.75400 -0.01783 0.00000 -0.04735 -0.04735 2.70664 R20 1.84117 -0.01187 0.00000 -0.02247 -0.02247 1.81870 R21 1.84644 -0.01094 0.00000 -0.02092 -0.02092 1.82552 A1 1.88983 0.00069 0.00000 0.00413 0.00412 1.89395 A2 1.90057 0.00063 0.00000 0.00375 0.00375 1.90432 A3 1.93451 -0.00060 0.00000 -0.00376 -0.00376 1.93074 A4 1.88059 0.00073 0.00000 0.00464 0.00463 1.88523 A5 1.92507 -0.00075 0.00000 -0.00453 -0.00453 1.92054 A6 1.93187 -0.00062 0.00000 -0.00375 -0.00375 1.92812 A7 1.93409 -0.00002 0.00000 -0.00156 -0.00157 1.93252 A8 1.95277 0.00063 0.00000 0.00108 0.00106 1.95383 A9 1.91038 -0.00051 0.00000 -0.00125 -0.00125 1.90913 A10 1.96203 -0.00096 0.00000 -0.00745 -0.00745 1.95458 A11 1.76976 0.00082 0.00000 0.00802 0.00803 1.77779 A12 1.92627 0.00004 0.00000 0.00183 0.00185 1.92812 A13 1.86570 0.00063 0.00000 0.00143 0.00139 1.86709 A14 1.87367 0.00074 0.00000 0.00406 0.00406 1.87773 A15 2.03295 -0.00220 0.00000 -0.01140 -0.01142 2.02153 A16 1.85461 -0.00002 0.00000 0.00585 0.00583 1.86044 A17 1.89631 0.00040 0.00000 -0.00115 -0.00118 1.89514 A18 1.93167 0.00062 0.00000 0.00270 0.00271 1.93438 A19 2.10571 -0.00083 0.00000 -0.00188 -0.00190 2.10381 A20 2.05161 -0.00024 0.00000 0.00059 0.00057 2.05218 A21 1.96514 0.00112 0.00000 0.00673 0.00672 1.97187 A22 1.94065 -0.00055 0.00000 -0.00359 -0.00360 1.93705 A23 1.95684 -0.00088 0.00000 -0.00547 -0.00548 1.95136 A24 1.92839 -0.00047 0.00000 -0.00254 -0.00255 1.92584 A25 1.87647 0.00067 0.00000 0.00355 0.00354 1.88001 A26 1.89243 0.00056 0.00000 0.00357 0.00356 1.89599 A27 1.86602 0.00078 0.00000 0.00523 0.00522 1.87124 A28 1.91333 -0.00073 0.00000 -0.00475 -0.00476 1.90856 A29 1.93775 -0.00103 0.00000 -0.00649 -0.00650 1.93125 A30 1.93197 -0.00028 0.00000 -0.00125 -0.00125 1.93072 A31 1.88654 0.00078 0.00000 0.00382 0.00380 1.89034 A32 1.89143 0.00057 0.00000 0.00393 0.00392 1.89536 A33 1.90165 0.00076 0.00000 0.00516 0.00515 1.90681 A34 1.92409 -0.00334 0.00000 -0.01319 -0.01319 1.91090 A35 1.74525 -0.00076 0.00000 -0.00464 -0.00464 1.74062 A36 1.89229 -0.00237 0.00000 -0.01450 -0.01450 1.87779 D1 0.94568 0.00049 0.00000 0.00463 0.00463 0.95031 D2 -3.13272 -0.00032 0.00000 -0.00561 -0.00561 -3.13834 D3 -0.99185 -0.00020 0.00000 -0.00343 -0.00343 -0.99528 D4 -1.14712 0.00050 0.00000 0.00484 0.00484 -1.14228 D5 1.05767 -0.00030 0.00000 -0.00540 -0.00540 1.05226 D6 -3.08465 -0.00019 0.00000 -0.00322 -0.00322 -3.08787 D7 3.05646 0.00047 0.00000 0.00434 0.00434 3.06081 D8 -1.02194 -0.00033 0.00000 -0.00590 -0.00590 -1.02784 D9 1.11893 -0.00022 0.00000 -0.00372 -0.00372 1.11522 D10 0.99711 0.00027 0.00000 -0.02601 -0.02600 0.97111 D11 -0.98687 -0.00035 0.00000 -0.03530 -0.03530 -1.02217 D12 3.12029 -0.00019 0.00000 -0.03397 -0.03396 3.08633 D13 -1.20252 0.00019 0.00000 -0.02048 -0.02049 -1.22301 D14 3.09669 -0.00043 0.00000 -0.02977 -0.02979 3.06690 D15 0.92066 -0.00027 0.00000 -0.02844 -0.02845 0.89221 D16 3.02371 0.00011 0.00000 -0.02389 -0.02389 2.99982 D17 1.03973 -0.00051 0.00000 -0.03319 -0.03318 1.00654 D18 -1.13630 -0.00035 0.00000 -0.03186 -0.03185 -1.16815 D19 -1.09986 -0.00005 0.00000 -0.00104 -0.00104 -1.10090 D20 3.10015 0.00009 0.00000 0.00133 0.00132 3.10148 D21 0.98576 0.00001 0.00000 0.00002 0.00002 0.98578 D22 1.08962 -0.00034 0.00000 -0.00813 -0.00812 1.08150 D23 -0.99355 -0.00020 0.00000 -0.00576 -0.00576 -0.99931 D24 -3.10794 -0.00027 0.00000 -0.00707 -0.00707 -3.11501 D25 3.05152 0.00013 0.00000 -0.00148 -0.00147 3.05005 D26 0.96835 0.00027 0.00000 0.00089 0.00088 0.96924 D27 -1.14604 0.00020 0.00000 -0.00042 -0.00042 -1.14646 D28 -1.19588 0.00009 0.00000 0.01603 0.01604 -1.17985 D29 3.04335 -0.00009 0.00000 0.01430 0.01431 3.05766 D30 0.96069 0.00057 0.00000 0.01777 0.01776 0.97844 D31 -2.73104 0.00031 0.00000 0.00804 0.00802 -2.72302 D32 1.03243 -0.00016 0.00000 -0.00373 -0.00373 1.02870 D33 -0.62408 -0.00008 0.00000 0.00116 0.00116 -0.62292 D34 3.13939 -0.00055 0.00000 -0.01061 -0.01059 3.12880 D35 1.40596 0.00048 0.00000 0.00907 0.00906 1.41502 D36 -1.11376 0.00001 0.00000 -0.00270 -0.00269 -1.11645 D37 0.82663 -0.00008 0.00000 -0.00601 -0.00602 0.82062 D38 -1.27467 0.00005 0.00000 -0.00429 -0.00430 -1.27897 D39 2.92890 -0.00005 0.00000 -0.00559 -0.00560 2.92330 D40 -2.90868 -0.00004 0.00000 0.00338 0.00339 -2.90529 D41 1.27320 0.00009 0.00000 0.00511 0.00511 1.27830 D42 -0.80642 -0.00001 0.00000 0.00380 0.00381 -0.80261 D43 -0.46605 0.00013 0.00000 0.01399 0.01400 -0.45205 D44 -3.03382 0.00033 0.00000 0.00591 0.00589 -3.02792 D45 2.05186 -0.00106 0.00000 -0.11969 -0.11969 1.93217 Item Value Threshold Converged? Maximum Force 0.017828 0.000450 NO RMS Force 0.003472 0.000300 NO Maximum Displacement 0.280751 0.001800 NO RMS Displacement 0.045295 0.001200 NO Predicted change in Energy=-1.812563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.737054 -1.369361 -1.718570 2 6 0 1.786502 -1.432116 -0.631316 3 1 0 1.572241 -2.458627 -0.333736 4 1 0 2.797547 -1.191120 -0.305873 5 6 0 0.783951 -0.485841 0.005170 6 6 0 -0.630412 -0.746101 -0.537893 7 1 0 -0.850180 -1.800132 -0.362060 8 1 0 -0.597778 -0.609542 -1.630313 9 6 0 -1.720980 0.074848 0.067571 10 6 0 -3.124772 -0.405070 0.049132 11 1 0 -3.185594 -1.445883 0.366344 12 1 0 -3.567312 -0.334899 -0.955198 13 1 0 -3.740456 0.198752 0.715854 14 6 0 0.830606 -0.545765 1.520750 15 1 0 0.547216 -1.545183 1.851707 16 1 0 0.133397 0.168760 1.954903 17 1 0 1.834331 -0.332323 1.881928 18 8 0 1.036831 0.865739 -0.457217 19 8 0 2.291516 1.321437 0.061988 20 1 0 2.805384 1.344609 -0.751430 21 8 0 -1.620382 1.434427 -0.033627 22 1 0 -0.683057 1.652307 -0.118222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090186 0.000000 3 H 1.769584 1.090039 0.000000 4 H 1.775423 1.089129 1.763157 0.000000 5 C 2.158771 1.518439 2.151311 2.156092 0.000000 6 C 2.717968 2.514124 2.797518 3.464503 1.537230 7 H 2.952873 2.675822 2.510485 3.698643 2.128991 8 H 2.456940 2.712824 3.131965 3.690610 2.144593 9 C 4.151389 3.880955 4.174307 4.707358 2.567673 10 C 5.262317 5.063442 5.140585 5.984794 3.909805 11 H 5.346511 5.071218 4.914545 6.026172 4.099928 12 H 5.457944 5.474679 5.595663 6.454934 4.458541 13 H 6.195846 5.917927 6.032250 6.761741 4.630766 14 C 3.463113 2.516097 2.765535 2.760778 1.517482 15 H 3.767427 2.777411 2.580933 3.137595 2.141949 16 H 4.293243 3.461804 3.769788 3.749411 2.157124 17 H 3.748132 2.743761 3.082049 2.540038 2.156174 18 O 2.660262 2.423315 3.369469 2.711770 1.450697 19 O 3.273867 2.884053 3.868183 2.589273 2.354195 20 H 3.072835 2.960194 4.019914 2.574588 2.830050 21 O 4.687498 4.492345 5.043687 5.146428 3.077297 22 H 4.189096 3.984426 4.693889 4.498322 2.595962 6 7 8 9 10 6 C 0.000000 7 H 1.090962 0.000000 8 H 1.101406 1.757748 0.000000 9 C 1.493278 2.111499 2.147739 0.000000 10 C 2.585098 2.699824 3.041059 1.483676 0.000000 11 H 2.799338 2.471887 3.373855 2.132365 1.089777 12 H 2.994764 3.143491 3.057669 2.150092 1.099748 13 H 3.483819 3.675750 4.004280 2.124595 1.090040 14 C 2.532335 2.818413 3.460282 3.001247 4.222615 15 H 2.781282 2.630300 3.782975 3.309434 4.246484 16 H 2.763043 3.195666 3.740875 2.647556 3.817972 17 H 3.478750 3.794278 4.281102 4.012220 5.287451 18 O 2.320396 3.267528 2.494906 2.916579 4.380672 19 O 3.629357 4.449075 3.865305 4.201683 5.684819 20 H 4.027575 4.837784 4.021523 4.771899 6.234503 21 O 2.447249 3.341176 2.787998 1.367047 2.377770 22 H 2.435417 3.465072 2.722068 1.897414 3.197308 11 12 13 14 15 11 H 0.000000 12 H 1.768183 0.000000 13 H 1.770552 1.762719 0.000000 14 C 4.274661 5.051384 4.700720 0.000000 15 H 4.018710 5.125705 4.766089 1.090265 0.000000 16 H 4.018245 4.734725 4.067294 1.088640 1.766210 17 H 5.360658 6.101397 5.720141 1.087874 1.768787 18 O 4.883720 4.784104 4.964216 2.438694 3.373930 19 O 6.144056 6.172843 6.170303 2.783647 3.803050 20 H 6.702841 6.593446 6.805433 3.554724 4.497393 21 O 3.302431 2.787534 2.565799 3.513488 4.138967 22 H 4.012016 3.601173 3.486573 3.131921 3.951978 16 17 18 19 20 16 H 0.000000 17 H 1.774707 0.000000 18 O 2.668389 2.746445 0.000000 19 O 3.093424 2.501225 1.432295 0.000000 20 H 3.980750 3.269498 1.855709 0.962417 0.000000 21 O 2.938011 4.327332 2.750203 3.914698 4.484497 22 H 2.676818 3.778439 1.921360 2.998339 3.558771 21 22 21 O 0.000000 22 H 0.966026 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.746214 -1.402737 -1.681934 2 6 0 1.785776 -1.449008 -0.593449 3 1 0 1.564584 -2.469955 -0.282118 4 1 0 2.794904 -1.207156 -0.262736 5 6 0 0.781612 -0.489020 0.019522 6 6 0 -0.628971 -0.751834 -0.532077 7 1 0 -0.854706 -1.802144 -0.342102 8 1 0 -0.586099 -0.632181 -1.626125 9 6 0 -1.721399 0.082726 0.051010 10 6 0 -3.126974 -0.391715 0.027407 11 1 0 -3.194967 -1.427284 0.359954 12 1 0 -3.560312 -0.335161 -0.981783 13 1 0 -3.745994 0.224758 0.679298 14 6 0 0.814602 -0.525878 1.536198 15 1 0 0.524104 -1.518943 1.879870 16 1 0 0.116583 0.198047 1.953135 17 1 0 1.815979 -0.310998 1.902997 18 8 0 1.044242 0.854272 -0.461221 19 8 0 2.296185 1.312782 0.062111 20 1 0 2.817323 1.321388 -0.746955 21 8 0 -1.614206 1.440174 -0.070080 22 1 0 -0.675263 1.652923 -0.149642 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6179435 1.0596342 0.9139560 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 509.2954023285 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 = 509.2813156274 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.64D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.006827 0.002915 0.001600 Ang= 0.87 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.036846455 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002978 -0.000150447 -0.000151924 2 6 0.000527054 -0.000849447 -0.000085737 3 1 0.000304059 0.000122017 -0.000138183 4 1 0.000163983 -0.000530177 -0.000046407 5 6 -0.001498603 0.001975091 -0.002112704 6 6 0.000046430 -0.001664616 0.000826047 7 1 -0.000245628 0.000116937 -0.000351926 8 1 -0.000148445 0.000042724 -0.000150584 9 6 -0.001794883 0.001582453 -0.001123372 10 6 -0.000222893 -0.000519859 0.000396976 11 1 -0.000113272 0.000043531 -0.000041946 12 1 -0.000104513 -0.000018795 -0.000055505 13 1 -0.000180420 -0.000075620 -0.000009834 14 6 0.000280820 -0.000306672 0.000992298 15 1 -0.000110852 0.000181859 0.000172190 16 1 0.000176123 -0.000194735 0.000281678 17 1 -0.000154624 -0.000155766 0.000256704 18 8 0.004566470 -0.000444432 0.004970250 19 8 -0.004361136 -0.000064558 -0.005439258 20 1 0.001756509 0.000945584 0.001576717 21 8 0.001861892 -0.001680610 0.000683489 22 1 -0.000745095 0.001645539 -0.000448968 ------------------------------------------------------------------- Cartesian Forces: Max 0.005439258 RMS 0.001434845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006285956 RMS 0.000993617 Search for a local minimum. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.67D-03 DEPred=-1.81D-03 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.4857D-01 Trust test= 9.24D-01 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00364 0.00374 0.00559 0.00714 Eigenvalues --- 0.00837 0.00856 0.01596 0.01970 0.03755 Eigenvalues --- 0.04007 0.05426 0.05579 0.05582 0.05688 Eigenvalues --- 0.05749 0.05764 0.07014 0.07219 0.07339 Eigenvalues --- 0.09778 0.13160 0.15567 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16456 0.16840 Eigenvalues --- 0.21730 0.22126 0.23153 0.24180 0.27929 Eigenvalues --- 0.29420 0.30287 0.32120 0.32816 0.32959 Eigenvalues --- 0.33317 0.34073 0.34096 0.34109 0.34116 Eigenvalues --- 0.34145 0.34240 0.34340 0.34396 0.35070 Eigenvalues --- 0.35308 0.37967 0.49556 0.51826 0.52387 RFO step: Lambda=-4.73034100D-04 EMin= 2.35278884D-03 Quartic linear search produced a step of -0.05627. Iteration 1 RMS(Cart)= 0.02330785 RMS(Int)= 0.00022015 Iteration 2 RMS(Cart)= 0.00035994 RMS(Int)= 0.00000781 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06015 0.00014 0.00064 -0.00187 -0.00123 2.05892 R2 2.05988 -0.00021 0.00063 -0.00285 -0.00221 2.05766 R3 2.05816 0.00002 0.00060 -0.00208 -0.00148 2.05667 R4 2.86943 0.00171 0.00127 0.00094 0.00221 2.87164 R5 2.90494 0.00170 0.00160 0.00015 0.00175 2.90669 R6 2.86763 0.00173 0.00129 0.00092 0.00221 2.86983 R7 2.74142 0.00040 0.00148 -0.00425 -0.00277 2.73865 R8 2.06162 -0.00012 0.00059 -0.00243 -0.00184 2.05978 R9 2.08136 0.00015 0.00074 -0.00221 -0.00147 2.07988 R10 2.82189 0.00124 0.00113 -0.00038 0.00075 2.82264 R11 2.80374 0.00077 0.00101 -0.00142 -0.00041 2.80333 R12 2.58335 0.00003 0.00121 -0.00425 -0.00304 2.58030 R13 2.05938 -0.00005 0.00064 -0.00241 -0.00177 2.05761 R14 2.07822 0.00009 0.00078 -0.00251 -0.00173 2.07649 R15 2.05988 0.00005 0.00065 -0.00218 -0.00152 2.05835 R16 2.06030 -0.00009 0.00063 -0.00248 -0.00185 2.05845 R17 2.05723 -0.00013 0.00054 -0.00228 -0.00174 2.05549 R18 2.05578 -0.00009 0.00060 -0.00239 -0.00179 2.05400 R19 2.70664 -0.00340 0.00266 -0.01809 -0.01543 2.69122 R20 1.81870 -0.00037 0.00126 -0.00516 -0.00390 1.81480 R21 1.82552 -0.00031 0.00118 -0.00476 -0.00358 1.82195 A1 1.89395 -0.00020 -0.00023 -0.00100 -0.00123 1.89272 A2 1.90432 -0.00021 -0.00021 0.00073 0.00052 1.90484 A3 1.93074 0.00002 0.00021 -0.00035 -0.00014 1.93060 A4 1.88523 -0.00049 -0.00026 -0.00249 -0.00275 1.88247 A5 1.92054 0.00021 0.00026 -0.00031 -0.00006 1.92048 A6 1.92812 0.00063 0.00021 0.00331 0.00352 1.93164 A7 1.93252 -0.00034 0.00009 -0.00446 -0.00438 1.92814 A8 1.95383 -0.00020 -0.00006 -0.00297 -0.00305 1.95078 A9 1.90913 0.00030 0.00007 0.00344 0.00352 1.91265 A10 1.95458 0.00019 0.00042 -0.00225 -0.00185 1.95273 A11 1.77779 0.00010 -0.00045 0.00455 0.00410 1.78189 A12 1.92812 -0.00001 -0.00010 0.00257 0.00247 1.93059 A13 1.86709 -0.00020 -0.00008 0.00160 0.00152 1.86861 A14 1.87773 -0.00023 -0.00023 0.00005 -0.00017 1.87756 A15 2.02153 0.00135 0.00064 0.00429 0.00493 2.02647 A16 1.86044 0.00004 -0.00033 -0.00158 -0.00191 1.85853 A17 1.89514 -0.00038 0.00007 -0.00066 -0.00060 1.89454 A18 1.93438 -0.00065 -0.00015 -0.00397 -0.00412 1.93026 A19 2.10381 -0.00047 0.00011 -0.00024 -0.00017 2.10364 A20 2.05218 0.00050 -0.00003 0.00458 0.00452 2.05669 A21 1.97187 0.00006 -0.00038 0.00393 0.00351 1.97538 A22 1.93705 0.00011 0.00020 -0.00013 0.00007 1.93712 A23 1.95136 0.00003 0.00031 -0.00099 -0.00068 1.95069 A24 1.92584 0.00024 0.00014 0.00097 0.00112 1.92696 A25 1.88001 -0.00011 -0.00020 -0.00010 -0.00030 1.87971 A26 1.89599 -0.00015 -0.00020 -0.00003 -0.00023 1.89576 A27 1.87124 -0.00014 -0.00029 0.00028 -0.00001 1.87123 A28 1.90856 0.00012 0.00027 -0.00056 -0.00029 1.90827 A29 1.93125 0.00041 0.00037 0.00112 0.00149 1.93273 A30 1.93072 0.00034 0.00007 0.00204 0.00211 1.93284 A31 1.89034 -0.00033 -0.00021 -0.00176 -0.00198 1.88836 A32 1.89536 -0.00024 -0.00022 -0.00068 -0.00090 1.89446 A33 1.90681 -0.00033 -0.00029 -0.00027 -0.00057 1.90624 A34 1.91090 0.00629 0.00074 0.02104 0.02179 1.93268 A35 1.74062 0.00456 0.00026 0.02592 0.02618 1.76680 A36 1.87779 0.00327 0.00082 0.01633 0.01715 1.89494 D1 0.95031 0.00001 -0.00026 0.00649 0.00623 0.95653 D2 -3.13834 -0.00014 0.00032 -0.00214 -0.00182 -3.14016 D3 -0.99528 -0.00009 0.00019 0.00155 0.00174 -0.99354 D4 -1.14228 0.00011 -0.00027 0.00817 0.00789 -1.13439 D5 1.05226 -0.00005 0.00030 -0.00047 -0.00016 1.05210 D6 -3.08787 0.00001 0.00018 0.00322 0.00340 -3.08447 D7 3.06081 0.00019 -0.00024 0.00937 0.00912 3.06993 D8 -1.02784 0.00003 0.00033 0.00074 0.00108 -1.02676 D9 1.11522 0.00008 0.00021 0.00443 0.00464 1.11985 D10 0.97111 -0.00027 0.00146 0.00934 0.01080 0.98191 D11 -1.02217 -0.00011 0.00199 0.01036 0.01235 -1.00982 D12 3.08633 -0.00003 0.00191 0.01249 0.01440 3.10073 D13 -1.22301 0.00011 0.00115 0.01838 0.01953 -1.20348 D14 3.06690 0.00027 0.00168 0.01941 0.02108 3.08798 D15 0.89221 0.00035 0.00160 0.02153 0.02313 0.91534 D16 2.99982 -0.00002 0.00134 0.01381 0.01515 3.01497 D17 1.00654 0.00014 0.00187 0.01483 0.01670 1.02324 D18 -1.16815 0.00022 0.00179 0.01695 0.01875 -1.14940 D19 -1.10090 0.00015 0.00006 -0.00923 -0.00917 -1.11007 D20 3.10148 0.00023 -0.00007 -0.00739 -0.00746 3.09401 D21 0.98578 0.00014 0.00000 -0.00916 -0.00916 0.97662 D22 1.08150 -0.00031 0.00046 -0.01919 -0.01874 1.06276 D23 -0.99931 -0.00023 0.00032 -0.01735 -0.01703 -1.01634 D24 -3.11501 -0.00032 0.00040 -0.01913 -0.01873 -3.13374 D25 3.05005 -0.00008 0.00008 -0.01340 -0.01332 3.03673 D26 0.96924 0.00000 -0.00005 -0.01156 -0.01161 0.95763 D27 -1.14646 -0.00009 0.00002 -0.01333 -0.01331 -1.15977 D28 -1.17985 -0.00002 -0.00090 0.00673 0.00583 -1.17402 D29 3.05766 0.00019 -0.00081 0.00808 0.00727 3.06494 D30 0.97844 -0.00008 -0.00100 0.00706 0.00606 0.98450 D31 -2.72302 0.00020 -0.00045 0.02580 0.02535 -2.69767 D32 1.02870 0.00000 0.00021 0.00981 0.01002 1.03871 D33 -0.62292 0.00056 -0.00007 0.03027 0.03020 -0.59271 D34 3.12880 0.00036 0.00060 0.01428 0.01487 -3.13951 D35 1.41502 0.00001 -0.00051 0.02571 0.02520 1.44022 D36 -1.11645 -0.00019 0.00015 0.00972 0.00987 -1.10658 D37 0.82062 -0.00020 0.00034 -0.00914 -0.00880 0.81181 D38 -1.27897 -0.00016 0.00024 -0.00826 -0.00801 -1.28698 D39 2.92330 -0.00017 0.00032 -0.00862 -0.00830 2.91500 D40 -2.90529 0.00014 -0.00019 0.00646 0.00627 -2.89902 D41 1.27830 0.00018 -0.00029 0.00735 0.00706 1.28537 D42 -0.80261 0.00017 -0.00021 0.00699 0.00677 -0.79584 D43 -0.45205 0.00033 -0.00079 0.02465 0.02388 -0.42817 D44 -3.02792 0.00035 -0.00033 0.01128 0.01093 -3.01700 D45 1.93217 0.00030 0.00673 0.01574 0.02248 1.95465 Item Value Threshold Converged? Maximum Force 0.006286 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.112881 0.001800 NO RMS Displacement 0.023316 0.001200 NO Predicted change in Energy=-2.463858D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.738756 -1.362609 -1.718167 2 6 0 1.785209 -1.434783 -0.632019 3 1 0 1.562565 -2.461310 -0.345130 4 1 0 2.797344 -1.208144 -0.302306 5 6 0 0.786654 -0.486425 0.010411 6 6 0 -0.627991 -0.743742 -0.535927 7 1 0 -0.854542 -1.794447 -0.354910 8 1 0 -0.590661 -0.616002 -1.628479 9 6 0 -1.721168 0.086369 0.053093 10 6 0 -3.121010 -0.404622 0.058011 11 1 0 -3.170601 -1.438207 0.396865 12 1 0 -3.572275 -0.359170 -0.942852 13 1 0 -3.735784 0.207238 0.716880 14 6 0 0.830784 -0.564347 1.526418 15 1 0 0.530786 -1.561810 1.845178 16 1 0 0.144795 0.154362 1.969146 17 1 0 1.835923 -0.372096 1.892682 18 8 0 1.044026 0.867233 -0.438638 19 8 0 2.292089 1.335881 0.062216 20 1 0 2.807961 1.393872 -0.745738 21 8 0 -1.627890 1.443145 -0.068887 22 1 0 -0.699317 1.678532 -0.177956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089533 0.000000 3 H 1.767319 1.088868 0.000000 4 H 1.774578 1.088345 1.759812 0.000000 5 C 2.159208 1.519609 2.151423 2.159061 0.000000 6 C 2.717017 2.512032 2.790158 3.464559 1.538155 7 H 2.961444 2.678513 2.507431 3.699026 2.130237 8 H 2.447785 2.703348 3.112640 3.686183 2.144702 9 C 4.148250 3.883035 4.175183 4.713706 2.572759 10 C 5.262117 5.060470 5.131117 5.983510 3.908810 11 H 5.346108 5.061489 4.898996 6.013164 4.088411 12 H 5.460316 5.473225 5.580577 6.457794 4.463761 13 H 6.193905 5.915836 6.026733 6.761938 4.629548 14 C 3.462509 2.515440 2.763452 2.761533 1.518650 15 H 3.767797 2.779607 2.582850 3.142300 2.142030 16 H 4.293971 3.461560 3.769308 3.748591 2.158525 17 H 3.745502 2.739707 3.073653 2.537968 2.158004 18 O 2.663088 2.426113 3.369989 2.720275 1.449232 19 O 3.279907 2.900943 3.888033 2.619203 2.364279 20 H 3.112395 3.010024 4.071109 2.639551 2.862334 21 O 4.682594 4.499870 5.049761 5.163963 3.091852 22 H 4.191061 4.008961 4.720418 4.535967 2.632609 6 7 8 9 10 6 C 0.000000 7 H 1.089988 0.000000 8 H 1.100627 1.755090 0.000000 9 C 1.493675 2.110681 2.144541 0.000000 10 C 2.585132 2.690538 3.048212 1.483461 0.000000 11 H 2.795934 2.460936 3.381439 2.131518 1.088842 12 H 2.997046 3.129180 3.070190 2.148722 1.098832 13 H 3.483140 3.668383 4.008769 2.124594 1.089233 14 C 2.532485 2.809425 3.460716 3.017711 4.218817 15 H 2.771581 2.610296 3.770741 3.316528 4.227135 16 H 2.771133 3.193394 3.751968 2.675388 3.824969 17 H 3.479531 3.783300 4.283267 4.030779 5.285666 18 O 2.323865 3.270491 2.507571 2.915107 4.383127 19 O 3.634484 4.458053 3.870213 4.203283 5.686036 20 H 4.052059 4.871556 4.045919 4.781287 6.247663 21 O 2.449571 3.340939 2.783569 1.365438 2.379024 22 H 2.449621 3.480947 2.716747 1.905924 3.203094 11 12 13 14 15 11 H 0.000000 12 H 1.766495 0.000000 13 H 1.768991 1.761324 0.000000 14 C 4.248601 5.052358 4.701515 0.000000 15 H 3.976576 5.104367 4.754599 1.089284 0.000000 16 H 4.000024 4.749742 4.077973 1.087718 1.763407 17 H 5.332856 6.106474 5.723815 1.086929 1.766652 18 O 4.876085 4.802971 4.961592 2.440561 3.373348 19 O 6.135840 6.186608 6.167468 2.808944 3.831156 20 H 6.713376 6.619623 6.809401 3.592568 4.542513 21 O 3.301374 2.791555 2.566731 3.552478 4.165727 22 H 4.018921 3.604328 3.490783 3.205715 4.013233 16 17 18 19 20 16 H 0.000000 17 H 1.772828 0.000000 18 O 2.667250 2.756464 0.000000 19 O 3.105356 2.544775 1.424130 0.000000 20 H 3.999929 3.320356 1.866313 0.960353 0.000000 21 O 2.992817 4.375027 2.758175 3.923637 4.487464 22 H 2.765080 3.862649 1.940466 3.020530 3.564324 21 22 21 O 0.000000 22 H 0.964132 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.743762 -1.364258 -1.711519 2 6 0 1.783185 -1.440765 -0.625390 3 1 0 1.555081 -2.467575 -0.343854 4 1 0 2.794052 -1.219045 -0.288518 5 6 0 0.784051 -0.491282 0.014473 6 6 0 -0.628075 -0.741398 -0.541640 7 1 0 -0.859513 -1.791966 -0.366092 8 1 0 -0.583480 -0.609604 -1.633438 9 6 0 -1.721920 0.090385 0.043769 10 6 0 -3.123516 -0.395570 0.038087 11 1 0 -3.178921 -1.430260 0.372636 12 1 0 -3.568369 -0.344650 -0.965379 13 1 0 -3.740188 0.215973 0.695476 14 6 0 0.818452 -0.575178 1.530413 15 1 0 0.512902 -1.572769 1.843450 16 1 0 0.132297 0.144296 1.971636 17 1 0 1.821971 -0.387961 1.903659 18 8 0 1.049065 0.863150 -0.427741 19 8 0 2.295652 1.325369 0.082669 20 1 0 2.816755 1.384598 -0.721832 21 8 0 -1.623024 1.447273 -0.072393 22 1 0 -0.692952 1.679726 -0.174776 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5946242 1.0589526 0.9107936 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.7144129541 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.7003730092 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: "c5t-oh-avtz-15-p005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.008909 -0.000278 -0.000252 Ang= -1.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.037026667 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000073004 -0.000015733 -0.000570745 2 6 0.000227467 -0.000089354 -0.000028360 3 1 -0.000051937 -0.000610868 0.000129018 4 1 0.000595650 0.000099084 0.000093671 5 6 0.000468496 0.000899493 -0.000565035 6 6 -0.000147654 0.000378708 0.000371041 7 1 -0.000031881 -0.000367066 0.000004854 8 1 0.000111603 0.000108609 -0.000740364 9 6 0.000228012 0.000331540 0.000070628 10 6 0.000198844 0.000128932 0.000174955 11 1 -0.000054488 -0.000491850 0.000169266 12 1 -0.000484823 -0.000000762 -0.000595929 13 1 -0.000464970 0.000274423 0.000320048 14 6 0.000009064 0.000108931 0.000114394 15 1 -0.000099869 -0.000525128 0.000296344 16 1 -0.000289619 0.000414837 0.000223037 17 1 0.000631267 0.000173547 0.000330351 18 8 0.000195465 0.000362365 -0.000110033 19 8 -0.001896620 -0.000632814 0.001727007 20 1 0.000689571 -0.000382738 -0.001563425 21 8 -0.000853725 -0.000156700 -0.000119247 22 1 0.000947144 -0.000007455 0.000268523 ------------------------------------------------------------------- Cartesian Forces: Max 0.001896620 RMS 0.000525631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001972484 RMS 0.000442966 Search for a local minimum. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.80D-04 DEPred=-2.46D-04 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 8.4853D-01 3.1272D-01 Trust test= 7.31D-01 RLast= 1.04D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00241 0.00364 0.00372 0.00557 0.00762 Eigenvalues --- 0.00850 0.00856 0.01525 0.02045 0.03714 Eigenvalues --- 0.04180 0.05410 0.05560 0.05570 0.05683 Eigenvalues --- 0.05728 0.05760 0.06976 0.07223 0.07331 Eigenvalues --- 0.09836 0.13178 0.15605 0.15985 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16092 0.16353 0.16775 Eigenvalues --- 0.21816 0.22108 0.23355 0.25400 0.27792 Eigenvalues --- 0.29428 0.29817 0.31896 0.32819 0.32962 Eigenvalues --- 0.33221 0.34077 0.34093 0.34109 0.34115 Eigenvalues --- 0.34146 0.34238 0.34332 0.34395 0.35191 Eigenvalues --- 0.36333 0.38248 0.49527 0.52037 0.54036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.81058594D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79631 0.20369 Iteration 1 RMS(Cart)= 0.02284311 RMS(Int)= 0.00083886 Iteration 2 RMS(Cart)= 0.00080458 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000139 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05892 0.00057 0.00025 0.00088 0.00113 2.06005 R2 2.05766 0.00062 0.00045 0.00058 0.00103 2.05869 R3 2.05667 0.00060 0.00030 0.00084 0.00115 2.05782 R4 2.87164 0.00110 -0.00045 0.00412 0.00367 2.87531 R5 2.90669 0.00050 -0.00036 0.00249 0.00214 2.90883 R6 2.86983 0.00096 -0.00045 0.00375 0.00330 2.87313 R7 2.73865 -0.00080 0.00056 -0.00264 -0.00208 2.73657 R8 2.05978 0.00036 0.00038 0.00014 0.00052 2.06029 R9 2.07988 0.00075 0.00030 0.00129 0.00159 2.08148 R10 2.82264 0.00051 -0.00015 0.00179 0.00163 2.82427 R11 2.80333 0.00079 0.00008 0.00188 0.00197 2.80530 R12 2.58030 -0.00017 0.00062 -0.00136 -0.00074 2.57956 R13 2.05761 0.00052 0.00036 0.00055 0.00091 2.05852 R14 2.07649 0.00074 0.00035 0.00115 0.00151 2.07800 R15 2.05835 0.00061 0.00031 0.00086 0.00117 2.05952 R16 2.05845 0.00059 0.00038 0.00067 0.00105 2.05950 R17 2.05549 0.00055 0.00035 0.00059 0.00094 2.05643 R18 2.05400 0.00073 0.00036 0.00099 0.00135 2.05535 R19 2.69122 -0.00134 0.00314 -0.00898 -0.00584 2.68538 R20 1.81480 0.00166 0.00079 0.00102 0.00181 1.81662 R21 1.82195 0.00088 0.00073 -0.00001 0.00072 1.82267 A1 1.89272 -0.00009 0.00025 -0.00087 -0.00062 1.89210 A2 1.90484 -0.00012 -0.00011 -0.00060 -0.00070 1.90413 A3 1.93060 0.00011 0.00003 0.00049 0.00052 1.93112 A4 1.88247 -0.00007 0.00056 -0.00155 -0.00099 1.88149 A5 1.92048 0.00009 0.00001 0.00058 0.00059 1.92107 A6 1.93164 0.00007 -0.00072 0.00183 0.00111 1.93275 A7 1.92814 0.00018 0.00089 0.00019 0.00108 1.92922 A8 1.95078 -0.00014 0.00062 -0.00101 -0.00038 1.95040 A9 1.91265 0.00009 -0.00072 0.00124 0.00052 1.91317 A10 1.95273 0.00017 0.00038 0.00086 0.00124 1.95397 A11 1.78189 -0.00024 -0.00084 -0.00059 -0.00143 1.78046 A12 1.93059 -0.00005 -0.00050 -0.00061 -0.00112 1.92947 A13 1.86861 0.00015 -0.00031 0.00191 0.00160 1.87021 A14 1.87756 -0.00019 0.00004 -0.00192 -0.00188 1.87568 A15 2.02647 -0.00007 -0.00100 0.00200 0.00099 2.02746 A16 1.85853 -0.00001 0.00039 -0.00090 -0.00051 1.85803 A17 1.89454 -0.00002 0.00012 0.00029 0.00041 1.89495 A18 1.93026 0.00015 0.00084 -0.00152 -0.00068 1.92958 A19 2.10364 0.00030 0.00003 0.00166 0.00169 2.10533 A20 2.05669 -0.00037 -0.00092 0.00142 0.00049 2.05719 A21 1.97538 0.00013 -0.00072 0.00273 0.00201 1.97739 A22 1.93712 -0.00004 -0.00002 -0.00016 -0.00017 1.93695 A23 1.95069 0.00025 0.00014 0.00107 0.00120 1.95189 A24 1.92696 0.00015 -0.00023 0.00122 0.00099 1.92795 A25 1.87971 -0.00010 0.00006 -0.00059 -0.00053 1.87918 A26 1.89576 -0.00009 0.00005 -0.00070 -0.00066 1.89511 A27 1.87123 -0.00019 0.00000 -0.00094 -0.00094 1.87029 A28 1.90827 0.00020 0.00006 0.00113 0.00119 1.90946 A29 1.93273 -0.00006 -0.00030 0.00031 0.00001 1.93275 A30 1.93284 0.00008 -0.00043 0.00118 0.00075 1.93359 A31 1.88836 -0.00003 0.00040 -0.00077 -0.00037 1.88799 A32 1.89446 -0.00011 0.00018 -0.00077 -0.00058 1.89387 A33 1.90624 -0.00008 0.00012 -0.00116 -0.00104 1.90520 A34 1.93268 -0.00197 -0.00444 0.00345 -0.00099 1.93169 A35 1.76680 -0.00073 -0.00533 0.00785 0.00252 1.76932 A36 1.89494 -0.00047 -0.00349 0.00530 0.00180 1.89674 D1 0.95653 -0.00012 -0.00127 -0.00082 -0.00209 0.95444 D2 -3.14016 0.00013 0.00037 -0.00030 0.00007 -3.14009 D3 -0.99354 0.00002 -0.00035 -0.00089 -0.00125 -0.99479 D4 -1.13439 -0.00015 -0.00161 -0.00043 -0.00204 -1.13643 D5 1.05210 0.00011 0.00003 0.00009 0.00013 1.05223 D6 -3.08447 0.00000 -0.00069 -0.00050 -0.00119 -3.08566 D7 3.06993 -0.00016 -0.00186 -0.00003 -0.00189 3.06804 D8 -1.02676 0.00010 -0.00022 0.00050 0.00028 -1.02649 D9 1.11985 -0.00001 -0.00094 -0.00010 -0.00104 1.11881 D10 0.98191 -0.00009 -0.00220 -0.01711 -0.01931 0.96260 D11 -1.00982 -0.00005 -0.00252 -0.01609 -0.01860 -1.02842 D12 3.10073 -0.00004 -0.00293 -0.01396 -0.01689 3.08384 D13 -1.20348 -0.00016 -0.00398 -0.01658 -0.02056 -1.22403 D14 3.08798 -0.00013 -0.00429 -0.01555 -0.01985 3.06813 D15 0.91534 -0.00012 -0.00471 -0.01343 -0.01814 0.89720 D16 3.01497 -0.00004 -0.00309 -0.01592 -0.01901 2.99596 D17 1.02324 -0.00001 -0.00340 -0.01490 -0.01830 1.00494 D18 -1.14940 0.00000 -0.00382 -0.01277 -0.01659 -1.16599 D19 -1.11007 -0.00009 0.00187 -0.00468 -0.00281 -1.11288 D20 3.09401 -0.00013 0.00152 -0.00463 -0.00311 3.09090 D21 0.97662 -0.00005 0.00187 -0.00418 -0.00231 0.97431 D22 1.06276 0.00017 0.00382 -0.00454 -0.00073 1.06203 D23 -1.01634 0.00013 0.00347 -0.00449 -0.00102 -1.01737 D24 -3.13374 0.00021 0.00381 -0.00404 -0.00023 -3.13396 D25 3.03673 -0.00006 0.00271 -0.00513 -0.00242 3.03431 D26 0.95763 -0.00010 0.00237 -0.00508 -0.00272 0.95491 D27 -1.15977 -0.00002 0.00271 -0.00463 -0.00192 -1.16169 D28 -1.17402 -0.00003 -0.00119 -0.00857 -0.00976 -1.18378 D29 3.06494 -0.00015 -0.00148 -0.00901 -0.01049 3.05445 D30 0.98450 -0.00019 -0.00123 -0.00941 -0.01064 0.97386 D31 -2.69767 -0.00017 -0.00516 -0.00312 -0.00829 -2.70596 D32 1.03871 -0.00032 -0.00204 -0.01461 -0.01665 1.02206 D33 -0.59271 -0.00004 -0.00615 0.00096 -0.00519 -0.59791 D34 -3.13951 -0.00019 -0.00303 -0.01053 -0.01356 3.13011 D35 1.44022 0.00002 -0.00513 -0.00081 -0.00594 1.43428 D36 -1.10658 -0.00013 -0.00201 -0.01229 -0.01431 -1.12089 D37 0.81181 0.00002 0.00179 -0.00597 -0.00418 0.80763 D38 -1.28698 0.00000 0.00163 -0.00584 -0.00421 -1.29119 D39 2.91500 -0.00001 0.00169 -0.00616 -0.00447 2.91053 D40 -2.89902 0.00001 -0.00128 0.00462 0.00335 -2.89567 D41 1.28537 -0.00001 -0.00144 0.00476 0.00333 1.28869 D42 -0.79584 -0.00003 -0.00138 0.00444 0.00307 -0.79277 D43 -0.42817 -0.00020 -0.00486 0.00057 -0.00430 -0.43246 D44 -3.01700 -0.00042 -0.00223 -0.00979 -0.01201 -3.02901 D45 1.95465 -0.00066 -0.00458 -0.08407 -0.08864 1.86600 Item Value Threshold Converged? Maximum Force 0.001972 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.140987 0.001800 NO RMS Displacement 0.022911 0.001200 NO Predicted change in Energy=-6.418918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.740446 -1.372159 -1.719072 2 6 0 1.787086 -1.434557 -0.631728 3 1 0 1.565467 -2.459406 -0.336112 4 1 0 2.800232 -1.205468 -0.304821 5 6 0 0.787081 -0.479973 0.003785 6 6 0 -0.628850 -0.739713 -0.541260 7 1 0 -0.850489 -1.793616 -0.371456 8 1 0 -0.593502 -0.600289 -1.633298 9 6 0 -1.726008 0.079890 0.057190 10 6 0 -3.126470 -0.412481 0.052659 11 1 0 -3.175265 -1.452515 0.372934 12 1 0 -3.578832 -0.349724 -0.947648 13 1 0 -3.743102 0.186489 0.722566 14 6 0 0.832534 -0.545168 1.522102 15 1 0 0.530604 -1.539353 1.851019 16 1 0 0.148501 0.179369 1.959553 17 1 0 1.838748 -0.351553 1.886811 18 8 0 1.043831 0.869354 -0.455005 19 8 0 2.283062 1.344696 0.052646 20 1 0 2.833040 1.319265 -0.735389 21 8 0 -1.631098 1.438445 -0.035919 22 1 0 -0.701364 1.677384 -0.129665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090131 0.000000 3 H 1.767852 1.089412 0.000000 4 H 1.775117 1.088952 1.760110 0.000000 5 C 2.161743 1.521551 2.153966 2.162026 0.000000 6 C 2.720440 2.515500 2.795435 3.468636 1.539286 7 H 2.950702 2.674597 2.506266 3.698395 2.132628 8 H 2.459767 2.714101 3.130520 3.694391 2.144884 9 C 4.156904 3.887157 4.175705 4.719115 2.575251 10 C 5.267531 5.065181 5.133743 5.990193 3.914438 11 H 5.342954 5.063062 4.898072 6.018883 4.096620 12 H 5.471306 5.483589 5.593616 6.468229 4.470278 13 H 6.201635 5.919872 6.025152 6.768182 4.635016 14 C 3.466039 2.518167 2.766669 2.765046 1.520396 15 H 3.773224 2.784558 2.588626 3.148069 2.144841 16 H 4.298117 3.464745 3.773726 3.751912 2.160450 17 H 3.748825 2.742008 3.075568 2.541038 2.160621 18 O 2.665992 2.427275 3.371480 2.722570 1.448133 19 O 3.288573 2.904928 3.890664 2.626515 2.360034 20 H 3.066782 2.947592 4.005560 2.561394 2.823044 21 O 4.701043 4.504788 5.049890 5.167134 3.086988 22 H 4.217625 4.016046 4.721671 4.539019 2.624398 6 7 8 9 10 6 C 0.000000 7 H 1.090261 0.000000 8 H 1.101469 1.755653 0.000000 9 C 1.494539 2.111941 2.145451 0.000000 10 C 2.588035 2.695829 3.048548 1.484501 0.000000 11 H 2.797868 2.464761 3.378869 2.132675 1.089324 12 H 3.003271 3.140171 3.073287 2.151098 1.099629 13 H 3.486212 3.672180 4.011121 2.126677 1.089851 14 C 2.535933 2.824314 3.463115 3.013768 4.224994 15 H 2.776105 2.628966 3.779672 3.306368 4.228253 16 H 2.775437 3.213137 3.750601 2.672576 3.835617 17 H 3.483567 3.796224 4.285893 4.030030 5.293507 18 O 2.322584 3.269072 2.495813 2.925338 4.392292 19 O 3.629975 4.455110 3.860051 4.203855 5.687768 20 H 4.032587 4.836410 4.028911 4.790527 6.255855 21 O 2.450356 3.341879 2.790101 1.365046 2.381157 22 H 2.452963 3.482606 2.731362 1.907039 3.206543 11 12 13 14 15 11 H 0.000000 12 H 1.767187 0.000000 13 H 1.769468 1.761852 0.000000 14 C 4.266886 5.059447 4.702236 0.000000 15 H 3.990707 5.112261 4.745155 1.089841 0.000000 16 H 4.028377 4.756549 4.083474 1.088218 1.764027 17 H 5.352034 6.114273 5.727304 1.087643 1.767312 18 O 4.886443 4.806023 4.976716 2.440178 3.373873 19 O 6.141686 6.183320 6.172916 2.799092 3.824003 20 H 6.709014 6.628928 6.830407 3.546040 4.490258 21 O 3.302917 2.796867 2.569680 3.525852 4.135309 22 H 4.021077 3.613597 3.493027 3.165582 3.973443 16 17 18 19 20 16 H 0.000000 17 H 1.773163 0.000000 18 O 2.666042 2.758008 0.000000 19 O 3.090410 2.537486 1.421040 0.000000 20 H 3.970998 3.264380 1.866094 0.961312 0.000000 21 O 2.955360 4.352105 2.766720 3.916284 4.520176 22 H 2.707609 3.825563 1.950503 3.008441 3.603771 21 22 21 O 0.000000 22 H 0.964513 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.749370 -1.407604 -1.683262 2 6 0 1.785495 -1.456260 -0.594817 3 1 0 1.555226 -2.475952 -0.288185 4 1 0 2.796848 -1.228698 -0.261354 5 6 0 0.785115 -0.487949 0.018966 6 6 0 -0.627138 -0.746696 -0.536005 7 1 0 -0.856419 -1.797058 -0.354796 8 1 0 -0.580792 -0.621544 -1.629359 9 6 0 -1.725097 0.086718 0.041537 10 6 0 -3.128268 -0.397764 0.030140 11 1 0 -3.186041 -1.433297 0.363249 12 1 0 -3.570901 -0.345340 -0.975102 13 1 0 -3.747668 0.213249 0.686480 14 6 0 0.816012 -0.533847 1.538355 15 1 0 0.505303 -1.521997 1.877135 16 1 0 0.132109 0.200108 1.960024 17 1 0 1.819876 -0.341230 1.910005 18 8 0 1.053905 0.853890 -0.454649 19 8 0 2.291059 1.328732 0.058505 20 1 0 2.848216 1.290056 -0.723928 21 8 0 -1.621498 1.443406 -0.068085 22 1 0 -0.689568 1.675871 -0.156133 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6004967 1.0576023 0.9105452 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.6981194267 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.6840286130 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: "c5t-oh-avtz-15-p005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.008049 0.000426 0.000136 Ang= 0.92 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.037066016 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000020922 0.000017639 -0.000216187 2 6 -0.000311778 0.000177924 -0.000054575 3 1 0.000035024 -0.000193708 0.000104431 4 1 0.000304069 -0.000003595 0.000156378 5 6 -0.000278902 -0.000005092 0.000276208 6 6 -0.000119463 0.000160426 0.000053701 7 1 -0.000054505 -0.000184166 0.000045346 8 1 0.000162640 -0.000028953 -0.000292216 9 6 0.000422125 -0.000336240 0.000385382 10 6 0.000345292 0.000302414 -0.000167693 11 1 0.000034540 -0.000209305 0.000046213 12 1 -0.000208557 -0.000013135 -0.000189600 13 1 -0.000099097 0.000126778 0.000126904 14 6 0.000055292 -0.000244631 -0.000140393 15 1 -0.000109556 -0.000188310 0.000060250 16 1 -0.000086674 0.000149950 0.000095275 17 1 0.000153909 0.000080884 0.000027167 18 8 -0.000515430 0.000321268 -0.000163897 19 8 -0.000107636 -0.000007902 0.000877666 20 1 0.000476822 0.000087240 -0.000795169 21 8 -0.000611583 0.000230103 0.000110001 22 1 0.000534390 -0.000239590 -0.000345191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877666 RMS 0.000266622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000922809 RMS 0.000215577 Search for a local minimum. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.93D-05 DEPred=-6.42D-05 R= 6.13D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 8.4853D-01 3.3592D-01 Trust test= 6.13D-01 RLast= 1.12D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00261 0.00364 0.00370 0.00603 0.00787 Eigenvalues --- 0.00855 0.00964 0.01550 0.02309 0.03663 Eigenvalues --- 0.04180 0.05425 0.05548 0.05564 0.05679 Eigenvalues --- 0.05741 0.05750 0.06975 0.07216 0.07321 Eigenvalues --- 0.09870 0.13147 0.14797 0.15983 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16105 0.16550 0.17030 Eigenvalues --- 0.21672 0.22578 0.23474 0.25645 0.28344 Eigenvalues --- 0.29425 0.29582 0.32500 0.32812 0.32975 Eigenvalues --- 0.33403 0.34079 0.34097 0.34111 0.34115 Eigenvalues --- 0.34147 0.34247 0.34342 0.34398 0.34698 Eigenvalues --- 0.35161 0.38200 0.49433 0.51973 0.52954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.07933935D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67409 0.27638 0.04953 Iteration 1 RMS(Cart)= 0.01837849 RMS(Int)= 0.00009018 Iteration 2 RMS(Cart)= 0.00015990 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06005 0.00022 -0.00031 0.00091 0.00061 2.06066 R2 2.05869 0.00020 -0.00023 0.00081 0.00058 2.05927 R3 2.05782 0.00033 -0.00030 0.00113 0.00083 2.05865 R4 2.87531 0.00001 -0.00131 0.00194 0.00063 2.87595 R5 2.90883 -0.00026 -0.00078 0.00038 -0.00041 2.90842 R6 2.87313 0.00005 -0.00118 0.00181 0.00063 2.87376 R7 2.73657 0.00038 0.00081 -0.00085 -0.00004 2.73653 R8 2.06029 0.00020 -0.00008 0.00052 0.00044 2.06074 R9 2.08148 0.00029 -0.00045 0.00131 0.00087 2.08234 R10 2.82427 -0.00040 -0.00057 -0.00004 -0.00061 2.82366 R11 2.80530 -0.00013 -0.00062 0.00068 0.00006 2.80536 R12 2.57956 0.00000 0.00039 -0.00070 -0.00031 2.57926 R13 2.05852 0.00021 -0.00021 0.00077 0.00056 2.05908 R14 2.07800 0.00026 -0.00041 0.00118 0.00078 2.07878 R15 2.05952 0.00020 -0.00031 0.00090 0.00059 2.06011 R16 2.05950 0.00022 -0.00025 0.00086 0.00061 2.06011 R17 2.05643 0.00019 -0.00022 0.00077 0.00054 2.05698 R18 2.05535 0.00017 -0.00035 0.00094 0.00059 2.05593 R19 2.68538 0.00038 0.00267 -0.00349 -0.00082 2.68456 R20 1.81662 0.00092 -0.00040 0.00185 0.00145 1.81807 R21 1.82267 0.00049 -0.00006 0.00073 0.00067 1.82334 A1 1.89210 0.00001 0.00026 -0.00015 0.00011 1.89221 A2 1.90413 0.00002 0.00020 -0.00013 0.00007 1.90421 A3 1.93112 -0.00001 -0.00016 0.00037 0.00021 1.93133 A4 1.88149 -0.00008 0.00046 -0.00117 -0.00071 1.88078 A5 1.92107 0.00004 -0.00019 0.00036 0.00017 1.92124 A6 1.93275 0.00002 -0.00054 0.00065 0.00012 1.93287 A7 1.92922 0.00001 -0.00014 0.00039 0.00025 1.92947 A8 1.95040 -0.00012 0.00028 -0.00056 -0.00028 1.95012 A9 1.91317 0.00011 -0.00034 0.00099 0.00064 1.91381 A10 1.95397 0.00010 -0.00031 0.00084 0.00052 1.95450 A11 1.78046 -0.00014 0.00026 -0.00142 -0.00115 1.77931 A12 1.92947 0.00004 0.00024 -0.00026 -0.00002 1.92945 A13 1.87021 0.00021 -0.00060 0.00178 0.00118 1.87139 A14 1.87568 0.00017 0.00062 -0.00133 -0.00071 1.87496 A15 2.02746 -0.00083 -0.00057 -0.00203 -0.00260 2.02486 A16 1.85803 -0.00010 0.00026 0.00014 0.00040 1.85843 A17 1.89495 0.00034 -0.00011 0.00186 0.00175 1.89671 A18 1.92958 0.00026 0.00042 -0.00020 0.00022 1.92980 A19 2.10533 0.00045 -0.00054 0.00154 0.00101 2.10634 A20 2.05719 -0.00051 -0.00038 -0.00175 -0.00213 2.05506 A21 1.97739 0.00003 -0.00083 0.00069 -0.00013 1.97726 A22 1.93695 -0.00009 0.00005 -0.00052 -0.00047 1.93648 A23 1.95189 0.00019 -0.00036 0.00144 0.00109 1.95298 A24 1.92795 -0.00005 -0.00038 0.00033 -0.00004 1.92790 A25 1.87918 -0.00004 0.00019 -0.00037 -0.00019 1.87899 A26 1.89511 0.00004 0.00023 -0.00032 -0.00009 1.89501 A27 1.87029 -0.00005 0.00031 -0.00062 -0.00032 1.86998 A28 1.90946 0.00000 -0.00037 0.00074 0.00037 1.90982 A29 1.93275 0.00003 -0.00008 -0.00001 -0.00008 1.93266 A30 1.93359 -0.00005 -0.00035 0.00023 -0.00012 1.93347 A31 1.88799 -0.00001 0.00022 -0.00021 0.00001 1.88800 A32 1.89387 0.00005 0.00023 0.00003 0.00026 1.89414 A33 1.90520 -0.00002 0.00037 -0.00080 -0.00043 1.90477 A34 1.93169 0.00001 -0.00076 -0.00025 -0.00101 1.93069 A35 1.76932 -0.00004 -0.00212 0.00175 -0.00037 1.76895 A36 1.89674 -0.00064 -0.00144 -0.00132 -0.00276 1.89398 D1 0.95444 -0.00005 0.00037 -0.00132 -0.00094 0.95350 D2 -3.14009 0.00000 0.00007 -0.00034 -0.00028 -3.14036 D3 -0.99479 0.00005 0.00032 -0.00037 -0.00005 -0.99484 D4 -1.13643 -0.00008 0.00027 -0.00160 -0.00133 -1.13775 D5 1.05223 -0.00003 -0.00003 -0.00063 -0.00066 1.05157 D6 -3.08566 0.00002 0.00022 -0.00065 -0.00043 -3.08609 D7 3.06804 -0.00002 0.00016 -0.00079 -0.00063 3.06741 D8 -1.02649 0.00003 -0.00014 0.00018 0.00004 -1.02645 D9 1.11881 0.00008 0.00011 0.00016 0.00027 1.11908 D10 0.96260 0.00008 0.00576 0.01895 0.02471 0.98731 D11 -1.02842 0.00001 0.00545 0.01856 0.02402 -1.00440 D12 3.08384 0.00012 0.00479 0.02137 0.02616 3.11000 D13 -1.22403 0.00015 0.00573 0.01876 0.02450 -1.19954 D14 3.06813 0.00008 0.00542 0.01838 0.02381 3.09194 D15 0.89720 0.00020 0.00477 0.02118 0.02595 0.92315 D16 2.99596 0.00013 0.00544 0.01950 0.02495 3.02091 D17 1.00494 0.00007 0.00514 0.01912 0.02425 1.02920 D18 -1.16599 0.00018 0.00448 0.02192 0.02640 -1.13959 D19 -1.11288 0.00001 0.00137 -0.00301 -0.00164 -1.11452 D20 3.09090 0.00001 0.00138 -0.00322 -0.00183 3.08907 D21 0.97431 0.00005 0.00121 -0.00236 -0.00116 0.97315 D22 1.06203 0.00001 0.00116 -0.00229 -0.00112 1.06091 D23 -1.01737 0.00000 0.00118 -0.00250 -0.00132 -1.01869 D24 -3.13396 0.00004 0.00100 -0.00164 -0.00064 -3.13460 D25 3.03431 -0.00007 0.00145 -0.00370 -0.00225 3.03206 D26 0.95491 -0.00008 0.00146 -0.00390 -0.00244 0.95247 D27 -1.16169 -0.00004 0.00128 -0.00305 -0.00176 -1.16345 D28 -1.18378 0.00011 0.00289 0.00223 0.00512 -1.17866 D29 3.05445 0.00013 0.00306 0.00209 0.00515 3.05959 D30 0.97386 0.00006 0.00317 0.00202 0.00518 0.97904 D31 -2.70596 -0.00002 0.00145 -0.00179 -0.00035 -2.70631 D32 1.02206 0.00003 0.00493 -0.00289 0.00204 1.02410 D33 -0.59791 -0.00005 0.00020 0.00057 0.00077 -0.59714 D34 3.13011 0.00000 0.00368 -0.00052 0.00316 3.13327 D35 1.43428 0.00017 0.00069 0.00172 0.00241 1.43669 D36 -1.12089 0.00022 0.00417 0.00062 0.00480 -1.11609 D37 0.80763 0.00012 0.00180 -0.00103 0.00077 0.80840 D38 -1.29119 0.00010 0.00177 -0.00117 0.00060 -1.29059 D39 2.91053 0.00008 0.00187 -0.00155 0.00032 2.91084 D40 -2.89567 -0.00010 -0.00140 -0.00076 -0.00216 -2.89784 D41 1.28869 -0.00012 -0.00143 -0.00090 -0.00234 1.28635 D42 -0.79277 -0.00015 -0.00133 -0.00129 -0.00262 -0.79540 D43 -0.43246 0.00033 0.00022 0.00516 0.00538 -0.42709 D44 -3.02901 0.00022 0.00337 0.00379 0.00716 -3.02185 D45 1.86600 0.00023 0.02778 -0.02610 0.00167 1.86768 Item Value Threshold Converged? Maximum Force 0.000923 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.076095 0.001800 NO RMS Displacement 0.018382 0.001200 NO Predicted change in Energy=-2.201251D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.740339 -1.355873 -1.723699 2 6 0 1.790580 -1.426078 -0.636670 3 1 0 1.577902 -2.455109 -0.347960 4 1 0 2.803375 -1.192040 -0.310717 5 6 0 0.785111 -0.483754 0.009234 6 6 0 -0.630194 -0.748803 -0.534275 7 1 0 -0.855189 -1.799832 -0.350166 8 1 0 -0.592199 -0.624277 -1.628485 9 6 0 -1.723765 0.084234 0.051243 10 6 0 -3.126772 -0.400945 0.054407 11 1 0 -3.180440 -1.435742 0.391435 12 1 0 -3.579998 -0.352141 -0.946740 13 1 0 -3.740389 0.211756 0.715114 14 6 0 0.835693 -0.560789 1.527167 15 1 0 0.540515 -1.559488 1.849544 16 1 0 0.148785 0.156608 1.972526 17 1 0 1.842128 -0.363686 1.890320 18 8 0 1.029623 0.871228 -0.439392 19 8 0 2.269580 1.348606 0.063340 20 1 0 2.813491 1.335043 -0.730119 21 8 0 -1.621971 1.440233 -0.066284 22 1 0 -0.690551 1.669765 -0.169933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090452 0.000000 3 H 1.768435 1.089720 0.000000 4 H 1.775782 1.089390 1.760259 0.000000 5 C 2.162431 1.521885 2.154610 2.162736 0.000000 6 C 2.720788 2.515816 2.796763 3.469269 1.539071 7 H 2.969926 2.687354 2.519787 3.708916 2.133498 8 H 2.446432 2.702632 3.114648 3.686297 2.144493 9 C 4.150222 3.886500 4.184332 4.717508 2.572709 10 C 5.268996 5.070388 5.149316 5.993812 3.913020 11 H 5.356700 5.076233 4.922158 6.029797 4.096090 12 H 5.469656 5.485672 5.602228 6.469730 4.470502 13 H 6.200294 5.924646 6.043717 6.770806 4.632725 14 C 3.466795 2.518476 2.766844 2.765514 1.520728 15 H 3.774798 2.785986 2.589852 3.149965 2.145640 16 H 4.299154 3.465298 3.774665 3.752186 2.160900 17 H 3.749124 2.741717 3.074697 2.540617 2.161062 18 O 2.667309 2.428083 3.372460 2.723936 1.448112 19 O 3.284480 2.901434 3.887908 2.622925 2.358839 20 H 3.062659 2.945991 4.004744 2.561669 2.822940 21 O 4.676576 4.492948 5.048982 5.154832 3.082446 22 H 4.180659 3.994759 4.710856 4.518548 2.616740 6 7 8 9 10 6 C 0.000000 7 H 1.090495 0.000000 8 H 1.101928 1.756472 0.000000 9 C 1.494216 2.113115 2.145674 0.000000 10 C 2.588524 2.698268 3.050584 1.484533 0.000000 11 H 2.798675 2.467656 3.381944 2.132595 1.089620 12 H 3.004799 3.142657 3.076651 2.152207 1.100041 13 H 3.486683 3.675007 4.012793 2.126913 1.090166 14 C 2.536477 2.814016 3.464252 3.024107 4.230331 15 H 2.776754 2.616195 3.775492 3.326059 4.244259 16 H 2.776802 3.198518 3.758473 2.683842 3.836576 17 H 3.484158 3.789170 4.286705 4.037131 5.297351 18 O 2.321313 3.270327 2.506149 2.905378 4.374686 19 O 3.628355 4.455090 3.865787 4.188745 5.672885 20 H 4.029855 4.840559 4.030473 4.770926 6.238257 21 O 2.448371 3.341641 2.786235 1.364884 2.380951 22 H 2.446602 3.478174 2.720235 1.905350 3.205205 11 12 13 14 15 11 H 0.000000 12 H 1.767639 0.000000 13 H 1.769904 1.762232 0.000000 14 C 4.264359 5.065775 4.711345 0.000000 15 H 3.998363 5.124014 4.769735 1.090163 0.000000 16 H 4.014868 4.762852 4.087762 1.088506 1.764528 17 H 5.349967 6.119517 5.733823 1.087953 1.767993 18 O 4.872064 4.796107 4.951847 2.440416 3.374438 19 O 6.128863 6.174979 6.151176 2.800823 3.825859 20 H 6.697935 6.615906 6.804690 3.549817 4.494373 21 O 3.302963 2.796726 2.570492 3.547292 4.164741 22 H 4.019808 3.611154 3.494367 3.191385 4.002735 16 17 18 19 20 16 H 0.000000 17 H 1.773379 0.000000 18 O 2.665315 2.759118 0.000000 19 O 3.092512 2.540181 1.420607 0.000000 20 H 3.974124 3.270463 1.865966 0.962081 0.000000 21 O 2.989986 4.368341 2.737504 3.894787 4.486096 22 H 2.753954 3.846301 1.915534 2.986627 3.564289 21 22 21 O 0.000000 22 H 0.964868 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.747813 -1.367737 -1.710917 2 6 0 1.791744 -1.436792 -0.623541 3 1 0 1.574083 -2.464773 -0.334802 4 1 0 2.803461 -1.205675 -0.292204 5 6 0 0.785771 -0.490406 0.015604 6 6 0 -0.627333 -0.751481 -0.535502 7 1 0 -0.856798 -1.801545 -0.351405 8 1 0 -0.582811 -0.628401 -1.629629 9 6 0 -1.721425 0.085835 0.042896 10 6 0 -3.126011 -0.394748 0.038784 11 1 0 -3.184954 -1.428956 0.376737 12 1 0 -3.573468 -0.345672 -0.964941 13 1 0 -3.741302 0.220754 0.695317 14 6 0 0.827610 -0.565771 1.533887 15 1 0 0.527363 -1.563109 1.855795 16 1 0 0.140577 0.154405 1.974541 17 1 0 1.832639 -0.371523 1.902432 18 8 0 1.037228 0.863226 -0.433258 19 8 0 2.275912 1.337153 0.075837 20 1 0 2.824204 1.320853 -0.714549 21 8 0 -1.614532 1.441351 -0.075673 22 1 0 -0.681801 1.667711 -0.174381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5949254 1.0615095 0.9130537 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.9869566267 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.9728856369 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.70D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005764 -0.000848 -0.001244 Ang= -0.68 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.037061340 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000582 0.000001048 0.000005638 2 6 -0.000129554 0.000207391 -0.000011897 3 1 -0.000031926 0.000014930 0.000031676 4 1 0.000021373 -0.000045902 0.000071900 5 6 -0.000345025 -0.000292939 0.000269801 6 6 -0.000047065 -0.000035638 -0.000168366 7 1 0.000035233 -0.000029174 0.000020403 8 1 0.000004516 -0.000026655 -0.000049694 9 6 0.000050445 -0.000012508 0.000279537 10 6 0.000142482 0.000026569 -0.000059630 11 1 -0.000015155 -0.000048097 0.000003728 12 1 -0.000005137 0.000015301 0.000005898 13 1 0.000026952 0.000019098 0.000009265 14 6 -0.000027856 -0.000093143 -0.000075085 15 1 0.000024097 -0.000021235 -0.000048635 16 1 -0.000055518 0.000069850 -0.000088489 17 1 -0.000028378 0.000022981 -0.000023752 18 8 0.000551620 -0.000284184 -0.000371596 19 8 0.000418793 0.000287960 0.000206388 20 1 0.000107916 0.000116121 -0.000134210 21 8 -0.000999295 0.000125934 -0.000042444 22 1 0.000302062 -0.000017705 0.000169566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000999295 RMS 0.000195962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001071172 RMS 0.000263967 Search for a local minimum. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 4.68D-06 DEPred=-2.20D-05 R=-2.12D-01 Trust test=-2.12D-01 RLast= 7.69D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00361 0.00364 0.00548 0.00588 0.00778 Eigenvalues --- 0.00854 0.00977 0.01541 0.02364 0.04017 Eigenvalues --- 0.04332 0.05444 0.05501 0.05563 0.05665 Eigenvalues --- 0.05745 0.06156 0.07134 0.07213 0.07314 Eigenvalues --- 0.09818 0.12543 0.13877 0.15986 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16086 0.16118 0.16936 0.17544 Eigenvalues --- 0.22048 0.22449 0.23190 0.26754 0.28409 Eigenvalues --- 0.29428 0.30550 0.32030 0.32844 0.32952 Eigenvalues --- 0.33631 0.33669 0.34083 0.34107 0.34112 Eigenvalues --- 0.34131 0.34154 0.34276 0.34375 0.34438 Eigenvalues --- 0.36286 0.41531 0.49575 0.50919 0.52163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.42849022D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.35429 0.45914 0.15102 0.03555 Iteration 1 RMS(Cart)= 0.01154540 RMS(Int)= 0.00003740 Iteration 2 RMS(Cart)= 0.00006869 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06066 0.00000 -0.00056 0.00072 0.00017 2.06082 R2 2.05927 0.00000 -0.00049 0.00068 0.00019 2.05946 R3 2.05865 0.00003 -0.00070 0.00094 0.00025 2.05890 R4 2.87595 -0.00024 -0.00117 0.00096 -0.00022 2.87573 R5 2.90842 0.00040 -0.00020 0.00060 0.00040 2.90882 R6 2.87376 -0.00024 -0.00110 0.00092 -0.00018 2.87358 R7 2.73653 0.00039 0.00051 0.00021 0.00073 2.73726 R8 2.06074 0.00002 -0.00032 0.00052 0.00020 2.06094 R9 2.08234 0.00005 -0.00080 0.00106 0.00026 2.08260 R10 2.82366 0.00057 0.00006 0.00036 0.00042 2.82408 R11 2.80536 -0.00014 -0.00039 0.00029 -0.00010 2.80526 R12 2.57926 0.00004 0.00044 -0.00020 0.00024 2.57950 R13 2.05908 0.00005 -0.00047 0.00070 0.00023 2.05931 R14 2.07878 0.00000 -0.00072 0.00093 0.00021 2.07899 R15 2.06011 0.00000 -0.00055 0.00072 0.00017 2.06029 R16 2.06011 0.00000 -0.00052 0.00071 0.00019 2.06030 R17 2.05698 0.00004 -0.00047 0.00067 0.00020 2.05718 R18 2.05593 -0.00003 -0.00057 0.00070 0.00013 2.05606 R19 2.68456 0.00062 0.00217 -0.00078 0.00139 2.68595 R20 1.81807 0.00017 -0.00114 0.00169 0.00055 1.81862 R21 1.82334 0.00027 -0.00044 0.00093 0.00049 1.82382 A1 1.89221 0.00003 0.00009 0.00001 0.00010 1.89231 A2 1.90421 0.00002 0.00006 0.00010 0.00017 1.90438 A3 1.93133 0.00002 -0.00023 0.00036 0.00013 1.93146 A4 1.88078 0.00000 0.00074 -0.00091 -0.00018 1.88060 A5 1.92124 -0.00008 -0.00022 0.00005 -0.00017 1.92107 A6 1.93287 0.00001 -0.00041 0.00036 -0.00005 1.93282 A7 1.92947 -0.00009 -0.00021 -0.00015 -0.00036 1.92912 A8 1.95012 0.00022 0.00036 -0.00057 -0.00021 1.94991 A9 1.91381 -0.00038 -0.00064 -0.00022 -0.00085 1.91295 A10 1.95450 -0.00028 -0.00050 0.00022 -0.00028 1.95422 A11 1.77931 0.00048 0.00087 0.00049 0.00136 1.78067 A12 1.92945 0.00005 0.00014 0.00031 0.00045 1.92990 A13 1.87139 -0.00039 -0.00112 -0.00011 -0.00123 1.87017 A14 1.87496 -0.00027 0.00082 -0.00037 0.00045 1.87541 A15 2.02486 0.00107 0.00132 -0.00039 0.00093 2.02579 A16 1.85843 0.00013 -0.00010 -0.00011 -0.00021 1.85822 A17 1.89671 -0.00051 -0.00119 -0.00009 -0.00128 1.89543 A18 1.92980 -0.00010 0.00013 0.00105 0.00118 1.93098 A19 2.10634 -0.00057 -0.00096 0.00037 -0.00059 2.10575 A20 2.05506 0.00100 0.00112 -0.00038 0.00075 2.05581 A21 1.97726 -0.00046 -0.00042 -0.00051 -0.00093 1.97633 A22 1.93648 0.00003 0.00033 -0.00033 0.00000 1.93648 A23 1.95298 0.00001 -0.00090 0.00113 0.00023 1.95321 A24 1.92790 -0.00006 -0.00020 0.00000 -0.00020 1.92770 A25 1.87899 -0.00001 0.00023 -0.00024 -0.00001 1.87898 A26 1.89501 0.00001 0.00019 -0.00017 0.00002 1.89503 A27 1.86998 0.00001 0.00038 -0.00043 -0.00005 1.86992 A28 1.90982 -0.00004 -0.00045 0.00045 0.00000 1.90983 A29 1.93266 -0.00016 0.00000 -0.00031 -0.00031 1.93235 A30 1.93347 0.00001 -0.00014 0.00006 -0.00008 1.93339 A31 1.88800 0.00010 0.00013 0.00007 0.00021 1.88821 A32 1.89414 0.00003 -0.00003 0.00022 0.00019 1.89433 A33 1.90477 0.00006 0.00049 -0.00048 0.00001 1.90478 A34 1.93069 0.00067 0.00006 0.00031 0.00037 1.93106 A35 1.76895 0.00009 -0.00116 0.00067 -0.00049 1.76845 A36 1.89398 -0.00018 0.00084 -0.00210 -0.00126 1.89272 D1 0.95350 0.00019 0.00078 0.00095 0.00172 0.95522 D2 -3.14036 -0.00008 0.00023 0.00070 0.00093 -3.13943 D3 -0.99484 -0.00012 0.00020 0.00056 0.00076 -0.99408 D4 -1.13775 0.00020 0.00096 0.00067 0.00163 -1.13612 D5 1.05157 -0.00007 0.00041 0.00043 0.00084 1.05241 D6 -3.08609 -0.00012 0.00038 0.00028 0.00066 -3.08542 D7 3.06741 0.00024 0.00043 0.00155 0.00199 3.06940 D8 -1.02645 -0.00003 -0.00011 0.00131 0.00120 -1.02525 D9 1.11908 -0.00007 -0.00014 0.00117 0.00102 1.12010 D10 0.98731 -0.00008 -0.01273 -0.00320 -0.01594 0.97137 D11 -1.00440 0.00009 -0.01248 -0.00285 -0.01532 -1.01973 D12 3.11000 -0.00032 -0.01425 -0.00366 -0.01791 3.09208 D13 -1.19954 -0.00009 -0.01268 -0.00251 -0.01519 -1.21472 D14 3.09194 0.00008 -0.01242 -0.00215 -0.01457 3.07736 D15 0.92315 -0.00034 -0.01419 -0.00297 -0.01716 0.90599 D16 3.02091 -0.00030 -0.01310 -0.00326 -0.01636 3.00455 D17 1.02920 -0.00013 -0.01284 -0.00290 -0.01574 1.01345 D18 -1.13959 -0.00054 -0.01462 -0.00372 -0.01833 -1.15792 D19 -1.11452 -0.00004 0.00191 -0.00106 0.00085 -1.11367 D20 3.08907 -0.00004 0.00203 -0.00124 0.00079 3.08986 D21 0.97315 -0.00001 0.00150 -0.00047 0.00104 0.97419 D22 1.06091 -0.00020 0.00153 -0.00152 0.00001 1.06091 D23 -1.01869 -0.00020 0.00165 -0.00171 -0.00006 -1.01874 D24 -3.13460 -0.00018 0.00112 -0.00093 0.00019 -3.13441 D25 3.03206 0.00025 0.00238 -0.00060 0.00177 3.03383 D26 0.95247 0.00025 0.00250 -0.00079 0.00171 0.95418 D27 -1.16345 0.00027 0.00197 -0.00001 0.00196 -1.16149 D28 -1.17866 0.00000 -0.00169 0.00452 0.00283 -1.17583 D29 3.05959 0.00002 -0.00163 0.00453 0.00290 3.06250 D30 0.97904 0.00006 -0.00158 0.00386 0.00228 0.98133 D31 -2.70631 0.00011 0.00087 0.00169 0.00256 -2.70375 D32 1.02410 0.00030 0.00143 0.00282 0.00425 1.02836 D33 -0.59714 -0.00006 -0.00060 0.00121 0.00061 -0.59653 D34 3.13327 0.00013 -0.00004 0.00234 0.00230 3.13557 D35 1.43669 -0.00026 -0.00134 0.00161 0.00027 1.43696 D36 -1.11609 -0.00007 -0.00078 0.00275 0.00197 -1.11412 D37 0.80840 -0.00014 0.00059 -0.00042 0.00018 0.80858 D38 -1.29059 -0.00016 0.00068 -0.00065 0.00003 -1.29056 D39 2.91084 -0.00014 0.00092 -0.00085 0.00008 2.91092 D40 -2.89784 0.00014 0.00055 -0.00148 -0.00093 -2.89876 D41 1.28635 0.00012 0.00064 -0.00171 -0.00107 1.28528 D42 -0.79540 0.00014 0.00088 -0.00191 -0.00103 -0.79643 D43 -0.42709 -0.00029 -0.00352 0.00189 -0.00163 -0.42872 D44 -3.02185 -0.00004 -0.00277 0.00265 -0.00011 -3.02196 D45 1.86768 0.00019 0.01466 0.00317 0.01783 1.88551 Item Value Threshold Converged? Maximum Force 0.001071 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.035019 0.001800 NO RMS Displacement 0.011547 0.001200 NO Predicted change in Energy=-2.125824D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.742578 -1.364617 -1.719736 2 6 0 1.788325 -1.431585 -0.632216 3 1 0 1.568388 -2.458445 -0.340852 4 1 0 2.801363 -1.202616 -0.303000 5 6 0 0.786182 -0.481357 0.006974 6 6 0 -0.629068 -0.741825 -0.539478 7 1 0 -0.852160 -1.795121 -0.365659 8 1 0 -0.591378 -0.606717 -1.632580 9 6 0 -1.724762 0.081999 0.055603 10 6 0 -3.125965 -0.408218 0.054826 11 1 0 -3.175690 -1.446647 0.381519 12 1 0 -3.580376 -0.350951 -0.945456 13 1 0 -3.741175 0.195714 0.722243 14 6 0 0.831888 -0.553148 1.525223 15 1 0 0.531051 -1.549376 1.850333 16 1 0 0.146916 0.169271 1.965682 17 1 0 1.838205 -0.359238 1.890621 18 8 0 1.040731 0.870533 -0.446611 19 8 0 2.284302 1.341610 0.055213 20 1 0 2.823698 1.336900 -0.741773 21 8 0 -1.629141 1.439590 -0.049582 22 1 0 -0.698256 1.673162 -0.151401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090540 0.000000 3 H 1.768650 1.089820 0.000000 4 H 1.776066 1.089521 1.760332 0.000000 5 C 2.162492 1.521771 2.154462 2.162696 0.000000 6 C 2.721320 2.515583 2.795541 3.469309 1.539281 7 H 2.958297 2.678689 2.509914 3.701786 2.132837 8 H 2.455476 2.710004 3.124427 3.692366 2.145116 9 C 4.155355 3.886619 4.178022 4.718542 2.573825 10 C 5.269391 5.066513 5.137796 5.991021 3.913123 11 H 5.348959 5.066491 4.904266 6.021069 4.094935 12 H 5.473652 5.485330 5.596146 6.470292 4.471125 13 H 6.202374 5.920982 6.030439 6.768401 4.633249 14 C 3.466641 2.518127 2.766736 2.764604 1.520632 15 H 3.774563 2.785257 2.589163 3.148237 2.145629 16 H 4.298983 3.464972 3.774331 3.751676 2.160674 17 H 3.748948 2.741737 3.075540 2.539868 2.160970 18 O 2.666333 2.427569 3.372195 2.723673 1.448496 19 O 3.281398 2.899855 3.887136 2.620831 2.360064 20 H 3.069760 2.957787 4.017609 2.577239 2.831634 21 O 4.692705 4.501353 5.050119 5.164768 3.086587 22 H 4.200649 4.006710 4.716328 4.532153 2.621182 6 7 8 9 10 6 C 0.000000 7 H 1.090603 0.000000 8 H 1.102064 1.756530 0.000000 9 C 1.494441 2.112457 2.146823 0.000000 10 C 2.588240 2.696386 3.051373 1.484481 0.000000 11 H 2.798266 2.465461 3.382417 2.132645 1.089742 12 H 3.004633 3.140852 3.077607 2.152410 1.100152 13 H 3.486564 3.673331 4.013765 2.126796 1.090258 14 C 2.536333 2.820275 3.464141 3.016563 4.224651 15 H 2.776546 2.623792 3.778774 3.312270 4.230822 16 H 2.776342 3.208136 3.754293 2.675667 3.833616 17 H 3.484134 3.793498 4.286848 4.031962 5.292970 18 O 2.323048 3.270367 2.500513 2.919238 4.387254 19 O 3.630714 4.455739 3.861885 4.202286 5.686202 20 H 4.035296 4.843856 4.029134 4.785297 6.251280 21 O 2.449227 3.341699 2.787508 1.365012 2.380289 22 H 2.446948 3.478301 2.720875 1.904827 3.204441 11 12 13 14 15 11 H 0.000000 12 H 1.767819 0.000000 13 H 1.770090 1.762362 0.000000 14 C 4.262286 5.060950 4.703028 0.000000 15 H 3.988470 5.114342 4.750772 1.090261 0.000000 16 H 4.020009 4.757947 4.082167 1.088614 1.764827 17 H 5.347802 6.115916 5.727352 1.088022 1.768249 18 O 4.881939 4.805778 4.968724 2.441027 3.375157 19 O 6.139411 6.185511 6.169633 2.803666 3.828074 20 H 6.708396 6.625895 6.822258 3.560739 4.506199 21 O 3.302730 2.795701 2.569753 3.536620 4.148496 22 H 4.019315 3.610287 3.493632 3.179445 3.987843 16 17 18 19 20 16 H 0.000000 17 H 1.773532 0.000000 18 O 2.666427 2.758796 0.000000 19 O 3.097207 2.541773 1.421341 0.000000 20 H 3.982315 3.282922 1.866438 0.962371 0.000000 21 O 2.971427 4.361497 2.758563 3.916071 4.507488 22 H 2.730942 3.838508 1.937895 3.008034 3.586889 21 22 21 O 0.000000 22 H 0.965127 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.750762 -1.385592 -1.696795 2 6 0 1.787365 -1.446845 -0.608592 3 1 0 1.560191 -2.471055 -0.313475 4 1 0 2.798776 -1.220860 -0.272385 5 6 0 0.784598 -0.488437 0.017268 6 6 0 -0.627394 -0.745210 -0.539268 7 1 0 -0.856895 -1.796479 -0.361573 8 1 0 -0.580194 -0.616240 -1.632742 9 6 0 -1.723950 0.086999 0.042408 10 6 0 -3.127416 -0.396609 0.032879 11 1 0 -3.184727 -1.432996 0.364772 12 1 0 -3.573419 -0.342655 -0.971364 13 1 0 -3.745142 0.213844 0.691989 14 6 0 0.817642 -0.552166 1.536205 15 1 0 0.509444 -1.545179 1.864242 16 1 0 0.132562 0.175862 1.967157 17 1 0 1.821872 -0.361010 1.908727 18 8 0 1.049245 0.859746 -0.441541 19 8 0 2.290929 1.327688 0.067832 20 1 0 2.836745 1.316093 -0.724701 21 8 0 -1.621024 1.443530 -0.069342 22 1 0 -0.688244 1.672156 -0.164843 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5994450 1.0579723 0.9108965 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.6948576540 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.6807835456 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.68D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002135 0.000679 0.000983 Ang= 0.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.037081349 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000005793 -0.000001165 0.000059601 2 6 -0.000014179 0.000021645 0.000005969 3 1 -0.000012453 0.000049326 -0.000008375 4 1 -0.000093103 -0.000001108 -0.000015730 5 6 0.000069377 -0.000161793 0.000072367 6 6 -0.000013134 -0.000020889 -0.000038166 7 1 0.000020934 0.000036432 0.000002413 8 1 0.000009554 -0.000006987 0.000092112 9 6 -0.000090577 -0.000224544 -0.000043057 10 6 0.000014076 -0.000037884 -0.000007447 11 1 -0.000017720 0.000037102 -0.000017373 12 1 0.000050099 0.000014841 0.000071031 13 1 0.000037383 -0.000024738 -0.000023823 14 6 -0.000001463 0.000005720 -0.000035564 15 1 0.000018597 0.000062337 -0.000042013 16 1 0.000026117 -0.000029177 -0.000025293 17 1 -0.000040607 0.000000283 -0.000046999 18 8 -0.000232899 -0.000066684 -0.000145526 19 8 0.000288531 0.000099236 0.000034339 20 1 -0.000138982 -0.000013750 0.000125459 21 8 0.000111331 0.000160487 -0.000039458 22 1 0.000014909 0.000101312 0.000025532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288531 RMS 0.000079069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268932 RMS 0.000061332 Search for a local minimum. Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.00D-05 DEPred=-2.13D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 5.31D-02 DXNew= 4.2426D-01 1.5937D-01 Trust test= 9.41D-01 RLast= 5.31D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00363 0.00371 0.00572 0.00618 0.00792 Eigenvalues --- 0.00847 0.01046 0.01580 0.02449 0.04031 Eigenvalues --- 0.04356 0.05440 0.05509 0.05563 0.05669 Eigenvalues --- 0.05748 0.06268 0.07206 0.07227 0.07328 Eigenvalues --- 0.09784 0.13081 0.15454 0.15943 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16048 0.16095 0.16133 0.16986 0.18164 Eigenvalues --- 0.21927 0.23312 0.24849 0.26840 0.29317 Eigenvalues --- 0.29430 0.30552 0.32676 0.32877 0.33128 Eigenvalues --- 0.33447 0.34067 0.34082 0.34111 0.34126 Eigenvalues --- 0.34146 0.34267 0.34320 0.34389 0.34724 Eigenvalues --- 0.36350 0.42458 0.49270 0.51231 0.52839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.52842216D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.67341 0.09756 0.13216 0.06812 0.02875 Iteration 1 RMS(Cart)= 0.00190349 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 -0.00006 -0.00027 0.00012 -0.00015 2.06067 R2 2.05946 -0.00005 -0.00023 0.00012 -0.00011 2.05935 R3 2.05890 -0.00009 -0.00034 0.00012 -0.00022 2.05868 R4 2.87573 -0.00014 -0.00049 0.00000 -0.00050 2.87523 R5 2.90882 -0.00014 -0.00029 -0.00004 -0.00034 2.90848 R6 2.87358 -0.00015 -0.00047 -0.00003 -0.00050 2.87308 R7 2.73726 0.00000 0.00005 0.00014 0.00019 2.73746 R8 2.06094 -0.00004 -0.00016 0.00009 -0.00007 2.06087 R9 2.08260 -0.00009 -0.00039 0.00016 -0.00024 2.08236 R10 2.82408 -0.00009 -0.00018 0.00002 -0.00015 2.82393 R11 2.80526 -0.00007 -0.00016 -0.00004 -0.00020 2.80507 R12 2.57950 0.00027 0.00015 0.00034 0.00049 2.57999 R13 2.05931 -0.00004 -0.00024 0.00015 -0.00009 2.05923 R14 2.07899 -0.00009 -0.00034 0.00013 -0.00022 2.07877 R15 2.06029 -0.00005 -0.00026 0.00014 -0.00013 2.06016 R16 2.06030 -0.00008 -0.00025 0.00008 -0.00017 2.06012 R17 2.05718 -0.00005 -0.00023 0.00013 -0.00011 2.05708 R18 2.05606 -0.00005 -0.00026 0.00012 -0.00014 2.05592 R19 2.68595 0.00021 0.00074 0.00021 0.00096 2.68690 R20 1.81862 -0.00018 -0.00058 0.00031 -0.00026 1.81835 R21 1.82382 0.00004 -0.00028 0.00037 0.00009 1.82391 A1 1.89231 0.00001 0.00004 0.00003 0.00006 1.89237 A2 1.90438 0.00002 -0.00002 0.00012 0.00010 1.90448 A3 1.93146 0.00000 -0.00014 0.00012 -0.00002 1.93144 A4 1.88060 0.00003 0.00039 -0.00020 0.00019 1.88080 A5 1.92107 -0.00002 -0.00004 -0.00010 -0.00014 1.92093 A6 1.93282 -0.00003 -0.00022 0.00003 -0.00019 1.93263 A7 1.92912 0.00000 0.00008 -0.00002 0.00006 1.92917 A8 1.94991 -0.00001 0.00026 -0.00008 0.00018 1.95009 A9 1.91295 0.00005 -0.00002 0.00019 0.00017 1.91313 A10 1.95422 0.00003 -0.00010 0.00013 0.00003 1.95425 A11 1.78067 -0.00005 -0.00016 -0.00014 -0.00030 1.78037 A12 1.92990 -0.00002 -0.00010 -0.00008 -0.00018 1.92971 A13 1.87017 0.00004 -0.00007 0.00007 0.00000 1.87017 A14 1.87541 0.00002 0.00020 -0.00023 -0.00003 1.87538 A15 2.02579 -0.00014 0.00005 -0.00037 -0.00032 2.02548 A16 1.85822 -0.00001 0.00008 0.00005 0.00013 1.85835 A17 1.89543 0.00006 -0.00001 0.00018 0.00017 1.89560 A18 1.93098 0.00004 -0.00025 0.00033 0.00008 1.93106 A19 2.10575 -0.00001 -0.00020 0.00009 -0.00011 2.10564 A20 2.05581 -0.00003 0.00006 0.00006 0.00013 2.05594 A21 1.97633 0.00005 0.00004 0.00002 0.00006 1.97640 A22 1.93648 0.00004 0.00012 0.00010 0.00022 1.93671 A23 1.95321 -0.00003 -0.00042 0.00019 -0.00023 1.95298 A24 1.92770 -0.00002 -0.00005 -0.00008 -0.00013 1.92757 A25 1.87898 0.00000 0.00011 -0.00004 0.00006 1.87905 A26 1.89503 -0.00001 0.00009 -0.00006 0.00002 1.89506 A27 1.86992 0.00001 0.00018 -0.00013 0.00005 1.86997 A28 1.90983 -0.00002 -0.00019 0.00006 -0.00013 1.90970 A29 1.93235 0.00000 0.00008 -0.00009 -0.00001 1.93234 A30 1.93339 -0.00004 -0.00008 -0.00016 -0.00023 1.93315 A31 1.88821 0.00001 0.00002 0.00011 0.00013 1.88834 A32 1.89433 0.00003 -0.00004 0.00017 0.00013 1.89446 A33 1.90478 0.00002 0.00021 -0.00009 0.00012 1.90491 A34 1.93106 -0.00002 -0.00042 0.00028 -0.00014 1.93092 A35 1.76845 -0.00009 -0.00075 0.00002 -0.00073 1.76772 A36 1.89272 0.00017 0.00038 0.00019 0.00056 1.89328 D1 0.95522 -0.00002 -0.00032 0.00039 0.00006 0.95529 D2 -3.13943 0.00001 -0.00020 0.00048 0.00028 -3.13915 D3 -0.99408 0.00001 -0.00017 0.00046 0.00029 -0.99379 D4 -1.13612 -0.00002 -0.00026 0.00034 0.00009 -1.13604 D5 1.05241 0.00001 -0.00013 0.00043 0.00030 1.05271 D6 -3.08542 0.00001 -0.00010 0.00042 0.00031 -3.08511 D7 3.06940 -0.00002 -0.00058 0.00064 0.00005 3.06945 D8 -1.02525 0.00001 -0.00046 0.00072 0.00027 -1.02499 D9 1.12010 0.00001 -0.00043 0.00071 0.00028 1.12038 D10 0.97137 0.00000 0.00111 -0.00036 0.00075 0.97212 D11 -1.01973 -0.00002 0.00095 -0.00034 0.00061 -1.01911 D12 3.09208 0.00002 0.00108 -0.00032 0.00076 3.09285 D13 -1.21472 -0.00001 0.00078 -0.00033 0.00045 -1.21428 D14 3.07736 -0.00002 0.00062 -0.00031 0.00031 3.07768 D15 0.90599 0.00001 0.00075 -0.00029 0.00046 0.90645 D16 3.00455 0.00004 0.00104 -0.00022 0.00082 3.00537 D17 1.01345 0.00002 0.00088 -0.00020 0.00068 1.01414 D18 -1.15792 0.00005 0.00101 -0.00018 0.00083 -1.15709 D19 -1.11367 0.00001 0.00063 0.00013 0.00077 -1.11290 D20 3.08986 0.00001 0.00068 0.00002 0.00069 3.09055 D21 0.97419 0.00001 0.00041 0.00029 0.00070 0.97489 D22 1.06091 0.00003 0.00086 0.00014 0.00100 1.06192 D23 -1.01874 0.00002 0.00091 0.00002 0.00093 -1.01781 D24 -3.13441 0.00003 0.00064 0.00030 0.00094 -3.13347 D25 3.03383 -0.00003 0.00055 0.00000 0.00055 3.03438 D26 0.95418 -0.00003 0.00060 -0.00012 0.00048 0.95465 D27 -1.16149 -0.00003 0.00033 0.00015 0.00049 -1.16101 D28 -1.17583 -0.00005 -0.00132 -0.00264 -0.00396 -1.17979 D29 3.06250 -0.00005 -0.00132 -0.00263 -0.00395 3.05855 D30 0.98133 -0.00005 -0.00108 -0.00266 -0.00374 0.97759 D31 -2.70375 -0.00002 -0.00068 -0.00036 -0.00104 -2.70480 D32 1.02836 -0.00004 -0.00053 -0.00069 -0.00122 1.02713 D33 -0.59653 -0.00001 -0.00074 -0.00039 -0.00113 -0.59766 D34 3.13557 -0.00004 -0.00059 -0.00072 -0.00131 3.13427 D35 1.43696 0.00003 -0.00079 -0.00004 -0.00083 1.43613 D36 -1.11412 0.00000 -0.00064 -0.00037 -0.00101 -1.11513 D37 0.80858 -0.00001 0.00042 -0.00099 -0.00057 0.80802 D38 -1.29056 -0.00002 0.00049 -0.00114 -0.00065 -1.29121 D39 2.91092 0.00000 0.00057 -0.00105 -0.00048 2.91045 D40 -2.89876 -0.00001 0.00029 -0.00066 -0.00037 -2.89913 D41 1.28528 -0.00001 0.00036 -0.00081 -0.00045 1.28483 D42 -0.79643 0.00000 0.00044 -0.00072 -0.00028 -0.79670 D43 -0.42872 -0.00003 -0.00097 -0.00032 -0.00129 -0.43001 D44 -3.02196 -0.00003 -0.00075 -0.00065 -0.00140 -3.02336 D45 1.88551 0.00001 0.00173 0.00322 0.00496 1.89047 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.010389 0.001800 NO RMS Displacement 0.001905 0.001200 NO Predicted change in Energy=-1.055925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.741861 -1.366139 -1.720000 2 6 0 1.787966 -1.432673 -0.632546 3 1 0 1.568085 -2.459334 -0.340650 4 1 0 2.800911 -1.203351 -0.303669 5 6 0 0.786117 -0.482432 0.006459 6 6 0 -0.629164 -0.743206 -0.539267 7 1 0 -0.852416 -1.796224 -0.364208 8 1 0 -0.591734 -0.609209 -1.632386 9 6 0 -1.724161 0.081691 0.055404 10 6 0 -3.125631 -0.407447 0.054580 11 1 0 -3.176356 -1.445866 0.381002 12 1 0 -3.579810 -0.349454 -0.945640 13 1 0 -3.740229 0.196895 0.722080 14 6 0 0.832368 -0.553113 1.524478 15 1 0 0.532604 -1.549360 1.850217 16 1 0 0.146926 0.168969 1.964619 17 1 0 1.838642 -0.358026 1.889152 18 8 0 1.039992 0.869417 -0.447953 19 8 0 2.281687 1.343047 0.057534 20 1 0 2.821723 1.342397 -0.738864 21 8 0 -1.627418 1.439449 -0.049962 22 1 0 -0.696311 1.672886 -0.150489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090462 0.000000 3 H 1.768581 1.089763 0.000000 4 H 1.775973 1.089406 1.760318 0.000000 5 C 2.162185 1.521508 2.154089 2.162244 0.000000 6 C 2.721017 2.515270 2.795075 3.468811 1.539103 7 H 2.958618 2.678767 2.509800 3.701616 2.132658 8 H 2.454850 2.709381 3.123518 3.691685 2.144845 9 C 4.154706 3.886079 4.177625 4.717684 2.573349 10 C 5.268843 5.066228 5.137842 5.990468 3.912762 11 H 5.348778 5.066749 4.904857 6.021238 4.095080 12 H 5.472976 5.484926 5.596287 6.469534 4.470513 13 H 6.201624 5.920426 6.030187 6.767523 4.632646 14 C 3.466241 2.517846 2.766525 2.764071 1.520367 15 H 3.773900 2.784540 2.588469 3.147088 2.145238 16 H 4.298464 3.464612 3.773849 3.751270 2.160389 17 H 3.748551 2.741605 3.075827 2.539488 2.160513 18 O 2.666165 2.427583 3.372088 2.723605 1.448599 19 O 3.284925 2.902515 3.889201 2.623777 2.360448 20 H 3.076507 2.963270 4.022852 2.582763 2.833584 21 O 4.691737 4.500370 5.049381 5.163221 3.085767 22 H 4.200443 4.006058 4.715813 4.530647 2.620614 6 7 8 9 10 6 C 0.000000 7 H 1.090566 0.000000 8 H 1.101938 1.756484 0.000000 9 C 1.494359 2.112482 2.146712 0.000000 10 C 2.587999 2.696589 3.050770 1.484377 0.000000 11 H 2.798002 2.465520 3.381420 2.132678 1.089696 12 H 3.004412 3.141637 3.076961 2.152071 1.100037 13 H 3.486189 3.673147 4.013270 2.126560 1.090191 14 C 2.535992 2.819744 3.463670 3.016123 4.224639 15 H 2.776548 2.623527 3.778431 3.312803 4.232134 16 H 2.775576 3.206883 3.753615 2.674638 3.832771 17 H 3.483625 3.793130 4.286146 4.031072 5.292646 18 O 2.322708 3.270147 2.500349 2.917948 4.385810 19 O 3.630658 4.455950 3.863119 4.199744 5.683602 20 H 4.037102 4.846710 4.032224 4.783858 6.250002 21 O 2.449472 3.341999 2.788137 1.365272 2.380461 22 H 2.448092 3.479190 2.723034 1.905458 3.204908 11 12 13 14 15 11 H 0.000000 12 H 1.767731 0.000000 13 H 1.770014 1.762249 0.000000 14 C 4.263147 5.060660 4.702659 0.000000 15 H 3.990700 5.115519 4.751758 1.090171 0.000000 16 H 4.019918 4.756777 4.081012 1.088558 1.764792 17 H 5.348655 6.115205 5.726586 1.087948 1.768200 18 O 4.881116 4.803739 4.967069 2.440734 3.374835 19 O 6.137826 6.182885 6.165936 2.801406 3.826098 20 H 6.708611 6.624555 6.819512 3.559945 4.506181 21 O 3.303026 2.795398 2.569817 3.535493 4.148415 22 H 4.019915 3.610636 3.493618 3.177648 3.986969 16 17 18 19 20 16 H 0.000000 17 H 1.773505 0.000000 18 O 2.666214 2.757991 0.000000 19 O 3.093968 2.538653 1.421848 0.000000 20 H 3.979987 3.280908 1.866254 0.962232 0.000000 21 O 2.970009 4.359431 2.756521 3.911771 4.503205 22 H 2.728827 3.835455 1.936180 3.003421 3.582173 21 22 21 O 0.000000 22 H 0.965173 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.749811 -1.388488 -1.696042 2 6 0 1.787044 -1.448229 -0.607855 3 1 0 1.560061 -2.471958 -0.311136 4 1 0 2.798433 -1.221495 -0.272460 5 6 0 0.784663 -0.489256 0.017118 6 6 0 -0.627486 -0.746972 -0.538090 7 1 0 -0.857044 -1.797793 -0.358060 8 1 0 -0.580826 -0.620193 -1.631715 9 6 0 -1.723249 0.086808 0.042618 10 6 0 -3.126947 -0.395819 0.033854 11 1 0 -3.185108 -1.431867 0.366508 12 1 0 -3.572963 -0.342163 -0.970273 13 1 0 -3.743939 0.215654 0.692594 14 6 0 0.818635 -0.550372 1.535877 15 1 0 0.511648 -1.543099 1.865610 16 1 0 0.133143 0.177701 1.965956 17 1 0 1.822911 -0.357609 1.907232 18 8 0 1.048443 0.858446 -0.443922 19 8 0 2.288329 1.329558 0.068315 20 1 0 2.834606 1.321274 -0.723772 21 8 0 -1.619314 1.443396 -0.070674 22 1 0 -0.686360 1.671860 -0.165335 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5980361 1.0588615 0.9113295 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.7454429966 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.7313693079 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.68D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000481 -0.000082 -0.000045 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.037082084 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003338 -0.000001145 0.000018701 2 6 0.000015287 0.000019114 -0.000007239 3 1 0.000000475 0.000004653 0.000000073 4 1 -0.000004064 0.000004580 -0.000008620 5 6 0.000016108 -0.000024344 0.000020146 6 6 -0.000013482 0.000010275 -0.000007284 7 1 0.000001357 0.000013710 -0.000004239 8 1 -0.000001119 -0.000006267 0.000012483 9 6 -0.000017133 -0.000013212 -0.000027813 10 6 0.000010989 0.000009560 0.000003570 11 1 -0.000000602 0.000012371 -0.000009621 12 1 0.000002289 0.000008392 0.000013182 13 1 -0.000003282 -0.000006533 -0.000000751 14 6 0.000008182 -0.000007357 0.000018377 15 1 -0.000000455 0.000015992 -0.000009118 16 1 0.000011248 -0.000010533 0.000006598 17 1 -0.000017499 -0.000006357 -0.000002612 18 8 -0.000000778 0.000019632 -0.000009671 19 8 0.000041394 -0.000015136 -0.000046275 20 1 -0.000032234 -0.000017978 0.000044406 21 8 -0.000007536 0.000008609 0.000007126 22 1 -0.000012483 -0.000018026 -0.000011417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046275 RMS 0.000015220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068289 RMS 0.000015241 Search for a local minimum. Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.35D-07 DEPred=-1.06D-06 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 9.77D-03 DXNew= 4.2426D-01 2.9299D-02 Trust test= 6.96D-01 RLast= 9.77D-03 DXMaxT set to 2.52D-01 ITU= 1 1 -1 1 1 1 0 Eigenvalues --- 0.00363 0.00373 0.00585 0.00694 0.00810 Eigenvalues --- 0.00861 0.01129 0.01580 0.02580 0.04013 Eigenvalues --- 0.04353 0.05441 0.05509 0.05564 0.05667 Eigenvalues --- 0.05748 0.06293 0.07198 0.07308 0.07391 Eigenvalues --- 0.09773 0.13007 0.14781 0.15901 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16089 0.16110 0.16242 0.17002 0.18352 Eigenvalues --- 0.21939 0.23312 0.23773 0.26782 0.29408 Eigenvalues --- 0.30185 0.30600 0.32637 0.32884 0.33308 Eigenvalues --- 0.33764 0.33961 0.34082 0.34104 0.34117 Eigenvalues --- 0.34146 0.34268 0.34368 0.34422 0.34599 Eigenvalues --- 0.36360 0.42378 0.50079 0.51038 0.52307 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.10357679D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71665 0.20617 0.02922 0.03287 0.01509 Iteration 1 RMS(Cart)= 0.00077858 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 -0.00002 -0.00002 -0.00004 -0.00005 2.06062 R2 2.05935 -0.00001 -0.00003 0.00000 -0.00002 2.05933 R3 2.05868 0.00000 -0.00001 -0.00002 -0.00003 2.05865 R4 2.87523 -0.00001 0.00007 -0.00013 -0.00006 2.87518 R5 2.90848 0.00005 0.00005 0.00005 0.00010 2.90859 R6 2.87308 0.00001 0.00008 -0.00008 -0.00001 2.87307 R7 2.73746 0.00000 -0.00008 0.00009 0.00002 2.73747 R8 2.06087 -0.00001 -0.00002 -0.00001 -0.00004 2.06083 R9 2.08236 -0.00001 -0.00002 -0.00003 -0.00005 2.08231 R10 2.82393 0.00001 0.00002 0.00000 0.00002 2.82395 R11 2.80507 -0.00001 0.00003 -0.00008 -0.00005 2.80502 R12 2.57999 -0.00001 -0.00013 0.00017 0.00004 2.58003 R13 2.05923 -0.00001 -0.00003 0.00000 -0.00004 2.05919 R14 2.07877 -0.00001 -0.00001 -0.00004 -0.00005 2.07872 R15 2.06016 0.00000 -0.00002 0.00001 -0.00002 2.06014 R16 2.06012 -0.00002 -0.00001 -0.00005 -0.00006 2.06007 R17 2.05708 -0.00001 -0.00003 -0.00001 -0.00003 2.05704 R18 2.05592 -0.00002 -0.00002 -0.00003 -0.00005 2.05587 R19 2.68690 -0.00001 -0.00025 0.00032 0.00006 2.68697 R20 1.81835 -0.00005 -0.00006 -0.00004 -0.00010 1.81825 R21 1.82391 -0.00002 -0.00011 0.00009 -0.00001 1.82390 A1 1.89237 0.00000 -0.00002 0.00004 0.00001 1.89239 A2 1.90448 0.00000 -0.00003 0.00000 -0.00003 1.90444 A3 1.93144 0.00000 -0.00002 0.00002 0.00000 1.93144 A4 1.88080 0.00000 0.00001 0.00003 0.00004 1.88084 A5 1.92093 0.00000 0.00004 -0.00003 0.00000 1.92093 A6 1.93263 0.00000 0.00003 -0.00005 -0.00002 1.93261 A7 1.92917 0.00001 -0.00002 0.00005 0.00004 1.92921 A8 1.95009 0.00000 -0.00002 -0.00003 -0.00004 1.95005 A9 1.91313 -0.00003 -0.00002 -0.00020 -0.00022 1.91291 A10 1.95425 0.00000 -0.00003 0.00011 0.00008 1.95433 A11 1.78037 0.00001 0.00006 0.00003 0.00009 1.78046 A12 1.92971 0.00001 0.00004 0.00002 0.00006 1.92977 A13 1.87017 -0.00002 0.00001 -0.00011 -0.00010 1.87008 A14 1.87538 -0.00001 0.00004 -0.00001 0.00003 1.87541 A15 2.02548 0.00004 0.00013 0.00003 0.00016 2.02563 A16 1.85835 0.00000 -0.00003 -0.00002 -0.00005 1.85829 A17 1.89560 -0.00001 -0.00004 -0.00002 -0.00006 1.89553 A18 1.93106 -0.00001 -0.00011 0.00012 0.00001 1.93107 A19 2.10564 0.00002 0.00000 0.00006 0.00006 2.10570 A20 2.05594 0.00000 0.00000 0.00007 0.00007 2.05600 A21 1.97640 -0.00002 0.00003 -0.00007 -0.00004 1.97636 A22 1.93671 0.00000 -0.00004 0.00007 0.00003 1.93674 A23 1.95298 0.00000 -0.00002 0.00000 -0.00003 1.95295 A24 1.92757 0.00001 0.00004 0.00000 0.00004 1.92761 A25 1.87905 0.00000 0.00000 0.00000 0.00000 1.87905 A26 1.89506 0.00000 0.00001 -0.00002 -0.00001 1.89504 A27 1.86997 -0.00001 0.00002 -0.00004 -0.00003 1.86995 A28 1.90970 -0.00001 0.00000 -0.00006 -0.00006 1.90964 A29 1.93234 0.00002 0.00003 0.00006 0.00009 1.93243 A30 1.93315 0.00000 0.00007 -0.00007 0.00000 1.93315 A31 1.88834 0.00000 -0.00005 0.00003 -0.00002 1.88832 A32 1.89446 0.00000 -0.00006 0.00006 0.00000 1.89446 A33 1.90491 -0.00001 0.00000 -0.00001 -0.00001 1.90490 A34 1.93092 -0.00007 0.00007 -0.00021 -0.00013 1.93079 A35 1.76772 -0.00002 0.00023 -0.00029 -0.00006 1.76766 A36 1.89328 -0.00003 0.00004 -0.00003 0.00001 1.89330 D1 0.95529 0.00000 -0.00007 -0.00030 -0.00038 0.95491 D2 -3.13915 0.00000 -0.00014 -0.00014 -0.00028 -3.13943 D3 -0.99379 0.00000 -0.00012 -0.00026 -0.00038 -0.99417 D4 -1.13604 0.00000 -0.00006 -0.00034 -0.00040 -1.13643 D5 1.05271 0.00000 -0.00012 -0.00018 -0.00030 1.05241 D6 -3.08511 0.00000 -0.00010 -0.00030 -0.00040 -3.08551 D7 3.06945 0.00000 -0.00011 -0.00032 -0.00043 3.06902 D8 -1.02499 0.00000 -0.00017 -0.00016 -0.00033 -1.02532 D9 1.12038 -0.00001 -0.00015 -0.00029 -0.00044 1.11994 D10 0.97212 0.00001 0.00012 0.00029 0.00041 0.97254 D11 -1.01911 0.00001 0.00014 0.00037 0.00051 -1.01860 D12 3.09285 0.00001 0.00017 0.00020 0.00036 3.09321 D13 -1.21428 0.00000 0.00018 0.00020 0.00038 -1.21389 D14 3.07768 0.00001 0.00019 0.00028 0.00048 3.07815 D15 0.90645 0.00000 0.00022 0.00011 0.00033 0.90678 D16 3.00537 -0.00002 0.00012 0.00010 0.00022 3.00559 D17 1.01414 -0.00001 0.00013 0.00018 0.00032 1.01445 D18 -1.15709 -0.00002 0.00016 0.00001 0.00017 -1.15692 D19 -1.11290 -0.00001 -0.00016 -0.00018 -0.00034 -1.11325 D20 3.09055 -0.00001 -0.00012 -0.00022 -0.00034 3.09021 D21 0.97489 -0.00001 -0.00019 -0.00019 -0.00038 0.97451 D22 1.06192 0.00000 -0.00022 -0.00005 -0.00027 1.06165 D23 -1.01781 0.00000 -0.00018 -0.00008 -0.00026 -1.01808 D24 -3.13347 -0.00001 -0.00025 -0.00006 -0.00031 -3.13378 D25 3.03438 0.00001 -0.00015 0.00007 -0.00008 3.03431 D26 0.95465 0.00002 -0.00011 0.00004 -0.00007 0.95458 D27 -1.16101 0.00001 -0.00018 0.00006 -0.00011 -1.16112 D28 -1.17979 0.00002 0.00081 0.00025 0.00106 -1.17874 D29 3.05855 0.00002 0.00081 0.00026 0.00106 3.05962 D30 0.97759 0.00001 0.00079 0.00010 0.00089 0.97848 D31 -2.70480 0.00001 0.00024 0.00038 0.00062 -2.70417 D32 1.02713 0.00001 0.00017 0.00030 0.00047 1.02760 D33 -0.59766 0.00001 0.00031 0.00024 0.00055 -0.59710 D34 3.13427 0.00001 0.00025 0.00016 0.00040 3.13467 D35 1.43613 0.00000 0.00019 0.00027 0.00046 1.43659 D36 -1.11513 0.00000 0.00012 0.00019 0.00031 -1.11482 D37 0.80802 -0.00001 0.00017 -0.00079 -0.00062 0.80740 D38 -1.29121 -0.00001 0.00022 -0.00084 -0.00062 -1.29183 D39 2.91045 -0.00001 0.00018 -0.00078 -0.00060 2.90985 D40 -2.89913 0.00000 0.00023 -0.00067 -0.00044 -2.89958 D41 1.28483 0.00000 0.00027 -0.00072 -0.00044 1.28438 D42 -0.79670 0.00000 0.00024 -0.00066 -0.00042 -0.79712 D43 -0.43001 0.00002 0.00030 0.00010 0.00040 -0.42961 D44 -3.02336 0.00001 0.00024 -0.00001 0.00023 -3.02313 D45 1.89047 -0.00003 -0.00152 -0.00117 -0.00270 1.88777 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005205 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-1.316005D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.741819 -1.365410 -1.719934 2 6 0 1.788091 -1.432028 -0.632521 3 1 0 1.568566 -2.458767 -0.340678 4 1 0 2.800996 -1.202392 -0.303797 5 6 0 0.786072 -0.482157 0.006694 6 6 0 -0.629189 -0.742903 -0.539250 7 1 0 -0.852411 -1.795899 -0.364145 8 1 0 -0.591603 -0.609053 -1.632354 9 6 0 -1.724415 0.081909 0.055143 10 6 0 -3.125725 -0.407613 0.054724 11 1 0 -3.176082 -1.446063 0.381041 12 1 0 -3.580210 -0.349628 -0.945328 13 1 0 -3.740306 0.196473 0.722456 14 6 0 0.832325 -0.553290 1.524689 15 1 0 0.532395 -1.549574 1.850063 16 1 0 0.147042 0.168732 1.965131 17 1 0 1.838618 -0.358520 1.889395 18 8 0 1.040062 0.869785 -0.447406 19 8 0 2.282419 1.342604 0.057308 20 1 0 2.822447 1.339643 -0.739025 21 8 0 -1.628122 1.439685 -0.050666 22 1 0 -0.697136 1.673383 -0.151645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090434 0.000000 3 H 1.768557 1.089751 0.000000 4 H 1.775915 1.089389 1.760319 0.000000 5 C 2.162136 1.521478 2.154055 2.162190 0.000000 6 C 2.720884 2.515321 2.795308 3.468824 1.539158 7 H 2.958634 2.678932 2.510193 3.701793 2.132619 8 H 2.454507 2.709225 3.123491 3.691456 2.144893 9 C 4.154565 3.886205 4.177970 4.717797 2.573531 10 C 5.268755 5.066293 5.138087 5.990512 3.912802 11 H 5.348492 5.066609 4.904909 6.021117 4.094865 12 H 5.473192 5.485262 5.596781 6.469819 4.470831 13 H 6.201488 5.920402 6.030313 6.767471 4.632597 14 C 3.466165 2.517782 2.766313 2.764120 1.520365 15 H 3.773792 2.784568 2.588364 3.147412 2.145167 16 H 4.298443 3.464574 3.773756 3.751198 2.160438 17 H 3.748394 2.741356 3.075255 2.539366 2.160487 18 O 2.666062 2.427377 3.371938 2.723129 1.448607 19 O 3.283928 2.901519 3.888239 2.622275 2.360375 20 H 3.073638 2.960303 4.019803 2.579113 2.832292 21 O 4.691644 4.500645 5.049837 5.163501 3.086276 22 H 4.200273 4.006392 4.716334 4.531022 2.621322 6 7 8 9 10 6 C 0.000000 7 H 1.090546 0.000000 8 H 1.101910 1.756412 0.000000 9 C 1.494369 2.112430 2.146704 0.000000 10 C 2.588033 2.696433 3.050998 1.484352 0.000000 11 H 2.797862 2.465185 3.381403 2.132662 1.089678 12 H 3.004678 3.141714 3.077512 2.152009 1.100010 13 H 3.486170 3.672900 4.013520 2.126558 1.090182 14 C 2.536104 2.819593 3.463755 3.016614 4.224710 15 H 2.776475 2.623182 3.778252 3.313105 4.231922 16 H 2.775885 3.206900 3.753990 2.675433 3.833122 17 H 3.483697 3.792906 4.286194 4.031583 5.292744 18 O 2.322842 3.270207 2.500678 2.918156 4.386075 19 O 3.630797 4.455894 3.863150 4.200485 5.684302 20 H 4.036174 4.845280 4.031276 4.783989 6.250095 21 O 2.449545 3.342006 2.788089 1.365292 2.380426 22 H 2.448120 3.479251 2.722710 1.905479 3.204867 11 12 13 14 15 11 H 0.000000 12 H 1.767695 0.000000 13 H 1.769982 1.762203 0.000000 14 C 4.262898 5.060922 4.702625 0.000000 15 H 3.990181 5.115428 4.751437 1.090141 0.000000 16 H 4.019957 4.757297 4.081236 1.088539 1.764741 17 H 5.348374 6.115508 5.726619 1.087921 1.768156 18 O 4.881121 4.804353 4.967277 2.440790 3.374816 19 O 6.138136 6.183798 6.166787 2.801856 3.826388 20 H 6.707985 6.624969 6.820007 3.559239 4.505029 21 O 3.303043 2.795122 2.569945 3.536593 4.149250 22 H 4.019934 3.610349 3.493737 3.179217 3.988237 16 17 18 19 20 16 H 0.000000 17 H 1.773461 0.000000 18 O 2.666326 2.758091 0.000000 19 O 3.094770 2.539158 1.421882 0.000000 20 H 3.980111 3.280285 1.866201 0.962177 0.000000 21 O 2.971525 4.360696 2.757063 3.913236 4.504599 22 H 2.730815 3.837255 1.936776 3.005134 3.583834 21 22 21 O 0.000000 22 H 0.965167 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.749753 -1.386975 -1.696717 2 6 0 1.787204 -1.447325 -0.608599 3 1 0 1.560622 -2.471284 -0.312414 4 1 0 2.798564 -1.220407 -0.273297 5 6 0 0.784647 -0.489053 0.017091 6 6 0 -0.627497 -0.746519 -0.538395 7 1 0 -0.856983 -1.797413 -0.358815 8 1 0 -0.580735 -0.619359 -1.631944 9 6 0 -1.723487 0.086860 0.042485 10 6 0 -3.127016 -0.396190 0.033961 11 1 0 -3.184761 -1.432434 0.366016 12 1 0 -3.573387 -0.342070 -0.969955 13 1 0 -3.743984 0.214691 0.693257 14 6 0 0.818689 -0.551353 1.535798 15 1 0 0.511586 -1.544287 1.864701 16 1 0 0.133350 0.176432 1.966561 17 1 0 1.822994 -0.359055 1.907235 18 8 0 1.048476 0.858974 -0.442998 19 8 0 2.289035 1.329059 0.068648 20 1 0 2.835258 1.318864 -0.723388 21 8 0 -1.620048 1.443523 -0.070603 22 1 0 -0.687222 1.672321 -0.165652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5985159 1.0585846 0.9111923 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.7309841610 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.7169102876 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.68D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p005.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 -0.000003 -0.000014 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.037082195 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000644 -0.000002577 -0.000002359 2 6 -0.000003683 -0.000010126 -0.000005065 3 1 0.000004381 -0.000004723 -0.000001186 4 1 0.000002645 -0.000005230 0.000002817 5 6 -0.000002422 0.000010597 0.000002067 6 6 -0.000000914 0.000012559 0.000012805 7 1 -0.000002271 -0.000000477 -0.000001375 8 1 0.000003943 0.000002784 -0.000001354 9 6 0.000012061 -0.000003521 -0.000013770 10 6 0.000008273 0.000007307 0.000005979 11 1 0.000000725 0.000002965 -0.000004609 12 1 -0.000005193 0.000008402 -0.000001465 13 1 -0.000006498 -0.000000054 0.000004332 14 6 -0.000005571 -0.000002590 0.000000710 15 1 -0.000003228 -0.000003598 0.000002090 16 1 -0.000000664 0.000001460 0.000000683 17 1 -0.000000089 -0.000000385 0.000002659 18 8 0.000019907 0.000014285 0.000017219 19 8 -0.000036358 -0.000009955 -0.000019385 20 1 0.000011003 0.000004010 0.000000967 21 8 0.000016079 -0.000007637 -0.000010006 22 1 -0.000012769 -0.000013497 0.000008247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036358 RMS 0.000008835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032400 RMS 0.000008583 Search for a local minimum. Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.11D-07 DEPred=-1.32D-07 R= 8.45D-01 Trust test= 8.45D-01 RLast= 4.12D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 -1 1 1 1 0 Eigenvalues --- 0.00362 0.00370 0.00599 0.00659 0.00770 Eigenvalues --- 0.00843 0.01108 0.01566 0.02722 0.04022 Eigenvalues --- 0.04402 0.05440 0.05522 0.05565 0.05668 Eigenvalues --- 0.05754 0.06376 0.07196 0.07323 0.07620 Eigenvalues --- 0.09763 0.13226 0.15676 0.15862 0.15984 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16078 Eigenvalues --- 0.16103 0.16138 0.16307 0.16971 0.18328 Eigenvalues --- 0.21919 0.23067 0.26706 0.26954 0.29455 Eigenvalues --- 0.30302 0.30607 0.32648 0.32895 0.33277 Eigenvalues --- 0.33897 0.34015 0.34078 0.34088 0.34121 Eigenvalues --- 0.34258 0.34331 0.34376 0.34421 0.34707 Eigenvalues --- 0.38059 0.42423 0.49571 0.50977 0.53260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.56052905D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.76049 0.17176 0.05340 0.00817 0.00618 Iteration 1 RMS(Cart)= 0.00037062 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06062 0.00000 0.00002 -0.00002 0.00000 2.06062 R2 2.05933 0.00000 0.00001 0.00000 0.00000 2.05933 R3 2.05865 0.00000 0.00001 -0.00001 0.00000 2.05865 R4 2.87518 0.00002 0.00005 -0.00001 0.00004 2.87521 R5 2.90859 -0.00001 -0.00001 -0.00001 -0.00001 2.90857 R6 2.87307 0.00001 0.00003 -0.00002 0.00001 2.87309 R7 2.73747 0.00001 -0.00003 0.00005 0.00002 2.73749 R8 2.06083 0.00000 0.00001 -0.00001 0.00000 2.06083 R9 2.08231 0.00000 0.00002 -0.00002 0.00000 2.08231 R10 2.82395 -0.00002 0.00000 -0.00005 -0.00005 2.82390 R11 2.80502 0.00000 0.00003 -0.00005 -0.00002 2.80500 R12 2.58003 -0.00002 -0.00004 0.00002 -0.00003 2.58000 R13 2.05919 0.00000 0.00001 -0.00002 -0.00001 2.05918 R14 2.07872 0.00000 0.00002 -0.00002 0.00000 2.07872 R15 2.06014 0.00001 0.00001 0.00001 0.00001 2.06016 R16 2.06007 0.00000 0.00002 -0.00002 0.00000 2.06006 R17 2.05704 0.00000 0.00001 -0.00001 0.00000 2.05704 R18 2.05587 0.00000 0.00002 -0.00002 -0.00001 2.05587 R19 2.68697 -0.00003 -0.00010 0.00001 -0.00009 2.68688 R20 1.81825 0.00001 0.00003 -0.00003 -0.00001 1.81825 R21 1.82390 -0.00002 -0.00001 -0.00001 -0.00002 1.82388 A1 1.89239 0.00000 -0.00001 0.00000 -0.00001 1.89238 A2 1.90444 0.00000 0.00000 0.00000 0.00000 1.90444 A3 1.93144 0.00000 0.00000 0.00002 0.00002 1.93146 A4 1.88084 -0.00001 -0.00002 -0.00003 -0.00005 1.88079 A5 1.92093 0.00001 0.00001 0.00002 0.00003 1.92096 A6 1.93261 0.00000 0.00002 -0.00001 0.00001 1.93262 A7 1.92921 0.00000 -0.00001 0.00001 0.00000 1.92921 A8 1.95005 0.00000 0.00000 0.00001 0.00002 1.95007 A9 1.91291 0.00001 0.00005 -0.00002 0.00003 1.91294 A10 1.95433 0.00000 -0.00002 0.00000 -0.00002 1.95431 A11 1.78046 -0.00001 -0.00001 -0.00006 -0.00008 1.78039 A12 1.92977 0.00000 -0.00001 0.00005 0.00004 1.92981 A13 1.87008 0.00001 0.00003 0.00002 0.00005 1.87013 A14 1.87541 0.00000 -0.00001 -0.00004 -0.00004 1.87537 A15 2.02563 -0.00002 -0.00001 -0.00006 -0.00007 2.02556 A16 1.85829 0.00000 0.00000 0.00001 0.00001 1.85831 A17 1.89553 0.00001 0.00001 0.00002 0.00003 1.89556 A18 1.93107 0.00001 -0.00003 0.00006 0.00003 1.93110 A19 2.10570 0.00003 -0.00001 0.00014 0.00013 2.10584 A20 2.05600 -0.00002 -0.00002 -0.00001 -0.00003 2.05597 A21 1.97636 0.00000 0.00002 0.00000 0.00001 1.97637 A22 1.93674 0.00000 -0.00002 0.00001 -0.00001 1.93673 A23 1.95295 0.00000 0.00001 0.00001 0.00002 1.95297 A24 1.92761 0.00001 0.00000 0.00004 0.00004 1.92765 A25 1.87905 0.00000 0.00000 0.00001 0.00000 1.87905 A26 1.89504 0.00000 0.00000 -0.00002 -0.00002 1.89502 A27 1.86995 0.00000 0.00001 -0.00004 -0.00004 1.86991 A28 1.90964 0.00000 0.00002 -0.00002 0.00000 1.90964 A29 1.93243 0.00000 -0.00002 0.00002 0.00000 1.93243 A30 1.93315 0.00000 0.00002 -0.00001 0.00001 1.93316 A31 1.88832 0.00000 -0.00001 0.00000 0.00000 1.88832 A32 1.89446 0.00000 -0.00001 0.00003 0.00001 1.89448 A33 1.90490 0.00000 0.00000 -0.00002 -0.00002 1.90487 A34 1.93079 0.00002 0.00004 0.00003 0.00007 1.93086 A35 1.76766 0.00002 0.00007 0.00002 0.00010 1.76775 A36 1.89330 -0.00002 -0.00001 -0.00008 -0.00009 1.89321 D1 0.95491 0.00000 0.00007 -0.00012 -0.00005 0.95486 D2 -3.13943 0.00000 0.00004 -0.00010 -0.00006 -3.13949 D3 -0.99417 0.00000 0.00006 -0.00004 0.00002 -0.99415 D4 -1.13643 0.00000 0.00007 -0.00015 -0.00007 -1.13650 D5 1.05241 0.00000 0.00004 -0.00013 -0.00008 1.05233 D6 -3.08551 0.00000 0.00007 -0.00007 0.00000 -3.08551 D7 3.06902 0.00000 0.00008 -0.00011 -0.00004 3.06898 D8 -1.02532 0.00000 0.00004 -0.00009 -0.00005 -1.02537 D9 1.11994 0.00001 0.00007 -0.00004 0.00003 1.11997 D10 0.97254 0.00000 -0.00007 -0.00011 -0.00018 0.97235 D11 -1.01860 0.00000 -0.00009 -0.00011 -0.00020 -1.01881 D12 3.09321 0.00000 -0.00004 -0.00011 -0.00016 3.09305 D13 -1.21389 0.00000 -0.00006 -0.00014 -0.00019 -1.21409 D14 3.07815 0.00000 -0.00007 -0.00014 -0.00021 3.07794 D15 0.90678 0.00000 -0.00003 -0.00014 -0.00017 0.90662 D16 3.00559 0.00000 -0.00003 -0.00016 -0.00019 3.00541 D17 1.01445 0.00000 -0.00005 -0.00016 -0.00021 1.01425 D18 -1.15692 0.00000 0.00000 -0.00016 -0.00016 -1.15708 D19 -1.11325 0.00000 0.00003 -0.00014 -0.00011 -1.11336 D20 3.09021 0.00000 0.00003 -0.00014 -0.00011 3.09010 D21 0.97451 0.00000 0.00004 -0.00013 -0.00009 0.97442 D22 1.06165 0.00000 0.00000 -0.00012 -0.00011 1.06154 D23 -1.01808 0.00000 0.00001 -0.00012 -0.00011 -1.01818 D24 -3.13378 0.00000 0.00001 -0.00010 -0.00009 -3.13387 D25 3.03431 -0.00001 -0.00003 -0.00016 -0.00019 3.03412 D26 0.95458 -0.00001 -0.00002 -0.00016 -0.00019 0.95439 D27 -1.16112 -0.00001 -0.00002 -0.00015 -0.00017 -1.16129 D28 -1.17874 0.00000 -0.00006 0.00020 0.00014 -1.17859 D29 3.05962 0.00000 -0.00006 0.00022 0.00016 3.05978 D30 0.97848 0.00000 -0.00003 0.00024 0.00021 0.97869 D31 -2.70417 0.00000 -0.00011 0.00001 -0.00011 -2.70428 D32 1.02760 -0.00001 -0.00010 -0.00022 -0.00032 1.02728 D33 -0.59710 0.00000 -0.00007 0.00000 -0.00007 -0.59717 D34 3.13467 -0.00001 -0.00006 -0.00022 -0.00028 3.13439 D35 1.43659 0.00000 -0.00007 0.00006 -0.00002 1.43657 D36 -1.11482 0.00000 -0.00006 -0.00017 -0.00023 -1.11505 D37 0.80740 0.00000 0.00018 -0.00085 -0.00067 0.80672 D38 -1.29183 0.00000 0.00019 -0.00088 -0.00069 -1.29252 D39 2.90985 0.00000 0.00017 -0.00085 -0.00068 2.90917 D40 -2.89958 -0.00001 0.00016 -0.00064 -0.00049 -2.90006 D41 1.28438 -0.00001 0.00017 -0.00066 -0.00050 1.28389 D42 -0.79712 -0.00001 0.00015 -0.00064 -0.00049 -0.79761 D43 -0.42961 0.00000 -0.00002 0.00005 0.00003 -0.42958 D44 -3.02313 -0.00001 0.00000 -0.00021 -0.00021 -3.02335 D45 1.88777 0.00000 0.00004 -0.00002 0.00003 1.88779 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001621 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-2.532842D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5215 -DE/DX = 0.0 ! ! R5 R(5,6) 1.5392 -DE/DX = 0.0 ! ! R6 R(5,14) 1.5204 -DE/DX = 0.0 ! ! R7 R(5,18) 1.4486 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0905 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1019 -DE/DX = 0.0 ! ! R10 R(6,9) 1.4944 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4844 -DE/DX = 0.0 ! ! R12 R(9,21) 1.3653 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R14 R(10,12) 1.1 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0902 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0901 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0885 -DE/DX = 0.0 ! ! R18 R(14,17) 1.0879 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4219 -DE/DX = 0.0 ! ! R20 R(19,20) 0.9622 -DE/DX = 0.0 ! ! R21 R(21,22) 0.9652 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4259 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.1166 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.6633 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.764 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.0614 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.7304 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.5354 -DE/DX = 0.0 ! ! A8 A(2,5,14) 111.7297 -DE/DX = 0.0 ! ! A9 A(2,5,18) 109.6016 -DE/DX = 0.0 ! ! A10 A(6,5,14) 111.9747 -DE/DX = 0.0 ! ! A11 A(6,5,18) 102.013 -DE/DX = 0.0 ! ! A12 A(14,5,18) 110.5678 -DE/DX = 0.0 ! ! A13 A(5,6,7) 107.1475 -DE/DX = 0.0 ! ! A14 A(5,6,8) 107.4531 -DE/DX = 0.0 ! ! A15 A(5,6,9) 116.0603 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.4725 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.6061 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.6422 -DE/DX = 0.0 ! ! A19 A(6,9,10) 120.648 -DE/DX = 0.0 ! ! A20 A(6,9,21) 117.8004 -DE/DX = 0.0 ! ! A21 A(10,9,21) 113.2369 -DE/DX = 0.0 ! ! A22 A(9,10,11) 110.9668 -DE/DX = 0.0 ! ! A23 A(9,10,12) 111.896 -DE/DX = 0.0 ! ! A24 A(9,10,13) 110.4439 -DE/DX = 0.0 ! ! A25 A(11,10,12) 107.6614 -DE/DX = 0.0 ! ! A26 A(11,10,13) 108.5779 -DE/DX = 0.0 ! ! A27 A(12,10,13) 107.1402 -DE/DX = 0.0 ! ! A28 A(5,14,15) 109.4141 -DE/DX = 0.0 ! ! A29 A(5,14,16) 110.72 -DE/DX = 0.0 ! ! A30 A(5,14,17) 110.7612 -DE/DX = 0.0 ! ! A31 A(15,14,16) 108.1928 -DE/DX = 0.0 ! ! A32 A(15,14,17) 108.5447 -DE/DX = 0.0 ! ! A33 A(16,14,17) 109.1425 -DE/DX = 0.0 ! ! A34 A(5,18,19) 110.626 -DE/DX = 0.0 ! ! A35 A(18,19,20) 101.2792 -DE/DX = 0.0 ! ! A36 A(9,21,22) 108.4779 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) 54.7123 -DE/DX = 0.0 ! ! D2 D(1,2,5,14) -179.876 -DE/DX = 0.0 ! ! D3 D(1,2,5,18) -56.9618 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -65.1128 -DE/DX = 0.0 ! ! D5 D(3,2,5,14) 60.2989 -DE/DX = 0.0 ! ! D6 D(3,2,5,18) -176.7869 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 175.8418 -DE/DX = 0.0 ! ! D8 D(4,2,5,14) -58.7465 -DE/DX = 0.0 ! ! D9 D(4,2,5,18) 64.1678 -DE/DX = 0.0 ! ! D10 D(2,5,6,7) 55.7222 -DE/DX = 0.0 ! ! D11 D(2,5,6,8) -58.3616 -DE/DX = 0.0 ! ! D12 D(2,5,6,9) 177.2278 -DE/DX = 0.0 ! ! D13 D(14,5,6,7) -69.5509 -DE/DX = 0.0 ! ! D14 D(14,5,6,8) 176.3653 -DE/DX = 0.0 ! ! D15 D(14,5,6,9) 51.9548 -DE/DX = 0.0 ! ! D16 D(18,5,6,7) 172.2078 -DE/DX = 0.0 ! ! D17 D(18,5,6,8) 58.124 -DE/DX = 0.0 ! ! D18 D(18,5,6,9) -66.2866 -DE/DX = 0.0 ! ! D19 D(2,5,14,15) -63.7844 -DE/DX = 0.0 ! ! D20 D(2,5,14,16) 177.0561 -DE/DX = 0.0 ! ! D21 D(2,5,14,17) 55.8353 -DE/DX = 0.0 ! ! D22 D(6,5,14,15) 60.8281 -DE/DX = 0.0 ! ! D23 D(6,5,14,16) -58.3314 -DE/DX = 0.0 ! ! D24 D(6,5,14,17) -179.5523 -DE/DX = 0.0 ! ! D25 D(18,5,14,15) 173.853 -DE/DX = 0.0 ! ! D26 D(18,5,14,16) 54.6935 -DE/DX = 0.0 ! ! D27 D(18,5,14,17) -66.5273 -DE/DX = 0.0 ! ! D28 D(2,5,18,19) -67.5366 -DE/DX = 0.0 ! ! D29 D(6,5,18,19) 175.3031 -DE/DX = 0.0 ! ! D30 D(14,5,18,19) 56.063 -DE/DX = 0.0 ! ! D31 D(5,6,9,10) -154.9377 -DE/DX = 0.0 ! ! D32 D(5,6,9,21) 58.8772 -DE/DX = 0.0 ! ! D33 D(7,6,9,10) -34.2115 -DE/DX = 0.0 ! ! D34 D(7,6,9,21) 179.6034 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 82.3104 -DE/DX = 0.0 ! ! D36 D(8,6,9,21) -63.8746 -DE/DX = 0.0 ! ! D37 D(6,9,10,11) 46.2604 -DE/DX = 0.0 ! ! D38 D(6,9,10,12) -74.0164 -DE/DX = 0.0 ! ! D39 D(6,9,10,13) 166.7221 -DE/DX = 0.0 ! ! D40 D(21,9,10,11) -166.1335 -DE/DX = 0.0 ! ! D41 D(21,9,10,12) 73.5897 -DE/DX = 0.0 ! ! D42 D(21,9,10,13) -45.6718 -DE/DX = 0.0 ! ! D43 D(6,9,21,22) -24.6149 -DE/DX = 0.0 ! ! D44 D(10,9,21,22) -173.2127 -DE/DX = 0.0 ! ! D45 D(5,18,19,20) 108.1612 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.741819 -1.365410 -1.719934 2 6 0 1.788091 -1.432028 -0.632521 3 1 0 1.568566 -2.458767 -0.340678 4 1 0 2.800996 -1.202392 -0.303797 5 6 0 0.786072 -0.482157 0.006694 6 6 0 -0.629189 -0.742903 -0.539250 7 1 0 -0.852411 -1.795899 -0.364145 8 1 0 -0.591603 -0.609053 -1.632354 9 6 0 -1.724415 0.081909 0.055143 10 6 0 -3.125725 -0.407613 0.054724 11 1 0 -3.176082 -1.446063 0.381041 12 1 0 -3.580210 -0.349628 -0.945328 13 1 0 -3.740306 0.196473 0.722456 14 6 0 0.832325 -0.553290 1.524689 15 1 0 0.532395 -1.549574 1.850063 16 1 0 0.147042 0.168732 1.965131 17 1 0 1.838618 -0.358520 1.889395 18 8 0 1.040062 0.869785 -0.447406 19 8 0 2.282419 1.342604 0.057308 20 1 0 2.822447 1.339643 -0.739025 21 8 0 -1.628122 1.439685 -0.050666 22 1 0 -0.697136 1.673383 -0.151645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090434 0.000000 3 H 1.768557 1.089751 0.000000 4 H 1.775915 1.089389 1.760319 0.000000 5 C 2.162136 1.521478 2.154055 2.162190 0.000000 6 C 2.720884 2.515321 2.795308 3.468824 1.539158 7 H 2.958634 2.678932 2.510193 3.701793 2.132619 8 H 2.454507 2.709225 3.123491 3.691456 2.144893 9 C 4.154565 3.886205 4.177970 4.717797 2.573531 10 C 5.268755 5.066293 5.138087 5.990512 3.912802 11 H 5.348492 5.066609 4.904909 6.021117 4.094865 12 H 5.473192 5.485262 5.596781 6.469819 4.470831 13 H 6.201488 5.920402 6.030313 6.767471 4.632597 14 C 3.466165 2.517782 2.766313 2.764120 1.520365 15 H 3.773792 2.784568 2.588364 3.147412 2.145167 16 H 4.298443 3.464574 3.773756 3.751198 2.160438 17 H 3.748394 2.741356 3.075255 2.539366 2.160487 18 O 2.666062 2.427377 3.371938 2.723129 1.448607 19 O 3.283928 2.901519 3.888239 2.622275 2.360375 20 H 3.073638 2.960303 4.019803 2.579113 2.832292 21 O 4.691644 4.500645 5.049837 5.163501 3.086276 22 H 4.200273 4.006392 4.716334 4.531022 2.621322 6 7 8 9 10 6 C 0.000000 7 H 1.090546 0.000000 8 H 1.101910 1.756412 0.000000 9 C 1.494369 2.112430 2.146704 0.000000 10 C 2.588033 2.696433 3.050998 1.484352 0.000000 11 H 2.797862 2.465185 3.381403 2.132662 1.089678 12 H 3.004678 3.141714 3.077512 2.152009 1.100010 13 H 3.486170 3.672900 4.013520 2.126558 1.090182 14 C 2.536104 2.819593 3.463755 3.016614 4.224710 15 H 2.776475 2.623182 3.778252 3.313105 4.231922 16 H 2.775885 3.206900 3.753990 2.675433 3.833122 17 H 3.483697 3.792906 4.286194 4.031583 5.292744 18 O 2.322842 3.270207 2.500678 2.918156 4.386075 19 O 3.630797 4.455894 3.863150 4.200485 5.684302 20 H 4.036174 4.845280 4.031276 4.783989 6.250095 21 O 2.449545 3.342006 2.788089 1.365292 2.380426 22 H 2.448120 3.479251 2.722710 1.905479 3.204867 11 12 13 14 15 11 H 0.000000 12 H 1.767695 0.000000 13 H 1.769982 1.762203 0.000000 14 C 4.262898 5.060922 4.702625 0.000000 15 H 3.990181 5.115428 4.751437 1.090141 0.000000 16 H 4.019957 4.757297 4.081236 1.088539 1.764741 17 H 5.348374 6.115508 5.726619 1.087921 1.768156 18 O 4.881121 4.804353 4.967277 2.440790 3.374816 19 O 6.138136 6.183798 6.166787 2.801856 3.826388 20 H 6.707985 6.624969 6.820007 3.559239 4.505029 21 O 3.303043 2.795122 2.569945 3.536593 4.149250 22 H 4.019934 3.610349 3.493737 3.179217 3.988237 16 17 18 19 20 16 H 0.000000 17 H 1.773461 0.000000 18 O 2.666326 2.758091 0.000000 19 O 3.094770 2.539158 1.421882 0.000000 20 H 3.980111 3.280285 1.866201 0.962177 0.000000 21 O 2.971525 4.360696 2.757063 3.913236 4.504599 22 H 2.730815 3.837255 1.936776 3.005134 3.583834 21 22 21 O 0.000000 22 H 0.965167 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.749753 -1.386975 -1.696717 2 6 0 1.787204 -1.447325 -0.608599 3 1 0 1.560622 -2.471284 -0.312414 4 1 0 2.798564 -1.220407 -0.273297 5 6 0 0.784647 -0.489053 0.017091 6 6 0 -0.627497 -0.746519 -0.538395 7 1 0 -0.856983 -1.797413 -0.358815 8 1 0 -0.580735 -0.619359 -1.631944 9 6 0 -1.723487 0.086860 0.042485 10 6 0 -3.127016 -0.396190 0.033961 11 1 0 -3.184761 -1.432434 0.366016 12 1 0 -3.573387 -0.342070 -0.969955 13 1 0 -3.743984 0.214691 0.693257 14 6 0 0.818689 -0.551353 1.535798 15 1 0 0.511586 -1.544287 1.864701 16 1 0 0.133350 0.176432 1.966561 17 1 0 1.822994 -0.359055 1.907235 18 8 0 1.048476 0.858974 -0.442998 19 8 0 2.289035 1.329059 0.068648 20 1 0 2.835258 1.318864 -0.723388 21 8 0 -1.620048 1.443523 -0.070603 22 1 0 -0.687222 1.672321 -0.165652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5985159 1.0585846 0.9111923 ********************************************************************** 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 -- -19.32478 -19.32089 -19.26086 -10.35933 -10.32538 Alpha occ. eigenvalues -- -10.29410 -10.28451 -10.27465 -10.27123 -1.24759 Alpha occ. eigenvalues -- -1.14524 -1.03252 -0.90271 -0.85744 -0.80066 Alpha occ. eigenvalues -- -0.79814 -0.68996 -0.67201 -0.62306 -0.60138 Alpha occ. eigenvalues -- -0.57909 -0.56797 -0.53423 -0.51974 -0.50778 Alpha occ. eigenvalues -- -0.50099 -0.48101 -0.47882 -0.47006 -0.46208 Alpha occ. eigenvalues -- -0.44935 -0.43706 -0.43265 -0.40963 -0.39577 Alpha occ. eigenvalues -- -0.36518 -0.22861 Alpha virt. eigenvalues -- 0.02502 0.03255 0.03717 0.03937 0.05074 Alpha virt. eigenvalues -- 0.05267 0.05551 0.05989 0.06245 0.07349 Alpha virt. eigenvalues -- 0.07642 0.07781 0.08294 0.09318 0.10270 Alpha virt. eigenvalues -- 0.10943 0.11327 0.11970 0.12132 0.12521 Alpha virt. eigenvalues -- 0.12776 0.13530 0.13992 0.14162 0.14384 Alpha virt. eigenvalues -- 0.14664 0.14876 0.15376 0.16164 0.16496 Alpha virt. eigenvalues -- 0.17017 0.17377 0.17694 0.18485 0.18784 Alpha virt. eigenvalues -- 0.19682 0.19931 0.20476 0.21106 0.21626 Alpha virt. eigenvalues -- 0.21888 0.22598 0.23226 0.23731 0.24173 Alpha virt. eigenvalues -- 0.24628 0.24787 0.25640 0.25749 0.26530 Alpha virt. eigenvalues -- 0.26933 0.27311 0.27702 0.28230 0.28706 Alpha virt. eigenvalues -- 0.29312 0.30246 0.30621 0.31212 0.31411 Alpha virt. eigenvalues -- 0.31481 0.32481 0.32884 0.34257 0.34406 Alpha virt. eigenvalues -- 0.34802 0.35076 0.35298 0.35781 0.36029 Alpha virt. eigenvalues -- 0.36127 0.36811 0.37252 0.37363 0.37881 Alpha virt. eigenvalues -- 0.38107 0.38525 0.38883 0.39215 0.40036 Alpha virt. eigenvalues -- 0.40646 0.40906 0.41596 0.41982 0.42143 Alpha virt. eigenvalues -- 0.42553 0.42702 0.43579 0.43744 0.44545 Alpha virt. eigenvalues -- 0.45055 0.45846 0.46201 0.46554 0.46888 Alpha virt. eigenvalues -- 0.47223 0.47469 0.47795 0.47993 0.48486 Alpha virt. eigenvalues -- 0.48716 0.49176 0.50090 0.50225 0.50738 Alpha virt. eigenvalues -- 0.51000 0.51606 0.52012 0.52204 0.53086 Alpha virt. eigenvalues -- 0.53645 0.53893 0.54879 0.55645 0.56113 Alpha virt. eigenvalues -- 0.56667 0.57090 0.57435 0.58154 0.59055 Alpha virt. eigenvalues -- 0.59471 0.60355 0.60588 0.60746 0.61575 Alpha virt. eigenvalues -- 0.61826 0.62752 0.63329 0.63745 0.64416 Alpha virt. eigenvalues -- 0.65508 0.67000 0.67450 0.68127 0.68343 Alpha virt. eigenvalues -- 0.68859 0.69133 0.69858 0.70934 0.71190 Alpha virt. eigenvalues -- 0.72430 0.73120 0.73683 0.74124 0.75160 Alpha virt. eigenvalues -- 0.75841 0.76022 0.76514 0.76826 0.78181 Alpha virt. eigenvalues -- 0.78919 0.79195 0.79867 0.80612 0.80864 Alpha virt. eigenvalues -- 0.81244 0.81998 0.82761 0.83705 0.84065 Alpha virt. eigenvalues -- 0.84522 0.85200 0.85261 0.85913 0.86259 Alpha virt. eigenvalues -- 0.86703 0.87558 0.88368 0.89246 0.89990 Alpha virt. eigenvalues -- 0.90244 0.90447 0.91321 0.91827 0.93068 Alpha virt. eigenvalues -- 0.93155 0.93692 0.94115 0.94772 0.95168 Alpha virt. eigenvalues -- 0.96170 0.96844 0.97355 0.97837 0.98641 Alpha virt. eigenvalues -- 0.99336 0.99612 1.00153 1.00383 1.00894 Alpha virt. eigenvalues -- 1.01264 1.01568 1.02638 1.03297 1.03920 Alpha virt. eigenvalues -- 1.04131 1.04689 1.05080 1.06543 1.07213 Alpha virt. eigenvalues -- 1.07778 1.08041 1.09466 1.09514 1.09978 Alpha virt. eigenvalues -- 1.10719 1.11834 1.12346 1.12924 1.13685 Alpha virt. eigenvalues -- 1.14233 1.15109 1.16152 1.16355 1.16794 Alpha virt. eigenvalues -- 1.17314 1.17599 1.18536 1.19560 1.20312 Alpha virt. eigenvalues -- 1.21129 1.21886 1.22364 1.23408 1.24142 Alpha virt. eigenvalues -- 1.24602 1.24671 1.26471 1.27197 1.28163 Alpha virt. eigenvalues -- 1.28441 1.28960 1.29427 1.30833 1.31386 Alpha virt. eigenvalues -- 1.31951 1.33341 1.33626 1.33777 1.35019 Alpha virt. eigenvalues -- 1.35415 1.35673 1.36987 1.37953 1.38549 Alpha virt. eigenvalues -- 1.39122 1.39770 1.41415 1.41985 1.42698 Alpha virt. eigenvalues -- 1.43106 1.43644 1.44153 1.44719 1.45830 Alpha virt. eigenvalues -- 1.46158 1.47071 1.47588 1.48689 1.48895 Alpha virt. eigenvalues -- 1.50120 1.50833 1.51027 1.51660 1.52314 Alpha virt. eigenvalues -- 1.53188 1.53989 1.54609 1.55459 1.56146 Alpha virt. eigenvalues -- 1.56330 1.57388 1.58034 1.58520 1.58741 Alpha virt. eigenvalues -- 1.59534 1.60827 1.61068 1.61573 1.61810 Alpha virt. eigenvalues -- 1.63059 1.63532 1.63995 1.64476 1.64971 Alpha virt. eigenvalues -- 1.65311 1.65489 1.66909 1.67804 1.68484 Alpha virt. eigenvalues -- 1.69252 1.69840 1.70352 1.70760 1.71918 Alpha virt. eigenvalues -- 1.73120 1.73357 1.74703 1.74996 1.75272 Alpha virt. eigenvalues -- 1.76788 1.77205 1.77941 1.78788 1.80282 Alpha virt. eigenvalues -- 1.80795 1.81617 1.82832 1.83193 1.83927 Alpha virt. eigenvalues -- 1.84429 1.85707 1.86474 1.87241 1.87362 Alpha virt. eigenvalues -- 1.87658 1.90830 1.91058 1.91889 1.92987 Alpha virt. eigenvalues -- 1.93230 1.93834 1.95063 1.95580 1.96394 Alpha virt. eigenvalues -- 1.97361 1.98389 1.98774 1.99556 2.01492 Alpha virt. eigenvalues -- 2.02514 2.03875 2.04432 2.05110 2.05750 Alpha virt. eigenvalues -- 2.06172 2.07687 2.09712 2.09827 2.10837 Alpha virt. eigenvalues -- 2.12064 2.12611 2.14211 2.14459 2.14639 Alpha virt. eigenvalues -- 2.16282 2.17299 2.17883 2.18934 2.19507 Alpha virt. eigenvalues -- 2.20456 2.22651 2.23414 2.24347 2.25790 Alpha virt. eigenvalues -- 2.27028 2.27662 2.29080 2.29926 2.30930 Alpha virt. eigenvalues -- 2.32868 2.33586 2.35185 2.36030 2.37838 Alpha virt. eigenvalues -- 2.39228 2.40159 2.40843 2.43651 2.44371 Alpha virt. eigenvalues -- 2.45035 2.47241 2.47850 2.49267 2.49555 Alpha virt. eigenvalues -- 2.50306 2.52359 2.52728 2.53655 2.57254 Alpha virt. eigenvalues -- 2.58836 2.59159 2.61113 2.64781 2.66562 Alpha virt. eigenvalues -- 2.67542 2.69002 2.69583 2.71560 2.73425 Alpha virt. eigenvalues -- 2.74930 2.75677 2.77877 2.79443 2.82773 Alpha virt. eigenvalues -- 2.84507 2.86589 2.88325 2.88632 2.93139 Alpha virt. eigenvalues -- 2.94691 2.96367 2.98909 2.99126 3.01149 Alpha virt. eigenvalues -- 3.03449 3.04643 3.07975 3.09332 3.10438 Alpha virt. eigenvalues -- 3.14101 3.14765 3.16212 3.18067 3.19144 Alpha virt. eigenvalues -- 3.19775 3.22814 3.26190 3.28491 3.29674 Alpha virt. eigenvalues -- 3.31688 3.32328 3.34060 3.36262 3.36710 Alpha virt. eigenvalues -- 3.37821 3.38845 3.41145 3.42731 3.43797 Alpha virt. eigenvalues -- 3.44146 3.44789 3.45734 3.45973 3.48035 Alpha virt. eigenvalues -- 3.49038 3.50047 3.50914 3.52525 3.54655 Alpha virt. eigenvalues -- 3.56354 3.57198 3.57434 3.58488 3.59547 Alpha virt. eigenvalues -- 3.60030 3.61448 3.61673 3.62075 3.62662 Alpha virt. eigenvalues -- 3.65119 3.66680 3.67625 3.67921 3.69439 Alpha virt. eigenvalues -- 3.70630 3.71271 3.72507 3.73028 3.74586 Alpha virt. eigenvalues -- 3.75600 3.76169 3.76532 3.78314 3.79043 Alpha virt. eigenvalues -- 3.80966 3.81578 3.83098 3.83687 3.84864 Alpha virt. eigenvalues -- 3.85714 3.87265 3.88075 3.88792 3.89063 Alpha virt. eigenvalues -- 3.90931 3.92770 3.93518 3.95486 3.97293 Alpha virt. eigenvalues -- 3.98509 3.98938 3.99907 4.01045 4.02169 Alpha virt. eigenvalues -- 4.02839 4.04084 4.04579 4.05009 4.07067 Alpha virt. eigenvalues -- 4.08868 4.10256 4.10548 4.12048 4.12831 Alpha virt. eigenvalues -- 4.14126 4.15428 4.15877 4.18114 4.20282 Alpha virt. eigenvalues -- 4.20509 4.21780 4.22681 4.24608 4.25194 Alpha virt. eigenvalues -- 4.26703 4.28107 4.29418 4.30101 4.31295 Alpha virt. eigenvalues -- 4.32735 4.33684 4.34444 4.36496 4.38276 Alpha virt. eigenvalues -- 4.40062 4.41883 4.43288 4.43827 4.44710 Alpha virt. eigenvalues -- 4.45917 4.46997 4.48287 4.50126 4.51209 Alpha virt. eigenvalues -- 4.53590 4.54101 4.55875 4.56880 4.57675 Alpha virt. eigenvalues -- 4.59162 4.60068 4.61079 4.62152 4.62769 Alpha virt. eigenvalues -- 4.63110 4.65781 4.67014 4.68300 4.69002 Alpha virt. eigenvalues -- 4.70018 4.72969 4.73380 4.73969 4.77663 Alpha virt. eigenvalues -- 4.78953 4.81410 4.82008 4.82504 4.83612 Alpha virt. eigenvalues -- 4.85003 4.88269 4.89845 4.90514 4.91992 Alpha virt. eigenvalues -- 4.92993 4.97235 4.99186 4.99549 5.02135 Alpha virt. eigenvalues -- 5.02988 5.04273 5.06322 5.06595 5.09004 Alpha virt. eigenvalues -- 5.10183 5.11959 5.13251 5.14374 5.15719 Alpha virt. eigenvalues -- 5.16256 5.18912 5.19999 5.20442 5.21122 Alpha virt. eigenvalues -- 5.22144 5.23923 5.26156 5.26537 5.28392 Alpha virt. eigenvalues -- 5.29201 5.31163 5.32793 5.33984 5.34664 Alpha virt. eigenvalues -- 5.36415 5.37263 5.37903 5.40659 5.42764 Alpha virt. eigenvalues -- 5.43681 5.46672 5.49348 5.50440 5.52175 Alpha virt. eigenvalues -- 5.53703 5.56835 5.57423 5.58385 5.61403 Alpha virt. eigenvalues -- 5.64823 5.65279 5.69995 5.70831 5.78075 Alpha virt. eigenvalues -- 5.81374 5.82456 5.84674 5.87609 5.89216 Alpha virt. eigenvalues -- 5.91980 5.92672 5.95146 5.96492 6.01154 Alpha virt. eigenvalues -- 6.02809 6.03847 6.06196 6.08720 6.10467 Alpha virt. eigenvalues -- 6.13576 6.24394 6.32942 6.34511 6.38251 Alpha virt. eigenvalues -- 6.44385 6.47539 6.51449 6.53034 6.54875 Alpha virt. eigenvalues -- 6.59884 6.63560 6.64006 6.66198 6.69815 Alpha virt. eigenvalues -- 6.70723 6.72155 6.74145 6.75507 6.78975 Alpha virt. eigenvalues -- 6.83158 6.87468 6.92170 6.95192 6.97002 Alpha virt. eigenvalues -- 7.01758 7.01968 7.06151 7.10625 7.14099 Alpha virt. eigenvalues -- 7.14614 7.18170 7.20464 7.32763 7.34018 Alpha virt. eigenvalues -- 7.35257 7.42318 7.43819 7.55615 7.66448 Alpha virt. eigenvalues -- 7.70673 7.81279 7.87401 7.98231 8.22496 Alpha virt. eigenvalues -- 8.28454 8.42994 15.55410 15.88546 15.99626 Alpha virt. eigenvalues -- 16.54029 17.33344 17.61835 18.02472 19.09643 Alpha virt. eigenvalues -- 19.81622 Beta occ. eigenvalues -- -19.32479 -19.32088 -19.25725 -10.35890 -10.31448 Beta occ. eigenvalues -- -10.29458 -10.28453 -10.27456 -10.27179 -1.24753 Beta occ. eigenvalues -- -1.13412 -1.03219 -0.89929 -0.84703 -0.80026 Beta occ. eigenvalues -- -0.79596 -0.68447 -0.66427 -0.62225 -0.59667 Beta occ. eigenvalues -- -0.57296 -0.56337 -0.52441 -0.51637 -0.50358 Beta occ. eigenvalues -- -0.48924 -0.47994 -0.47822 -0.46730 -0.45836 Beta occ. eigenvalues -- -0.44652 -0.43283 -0.41391 -0.40376 -0.39375 Beta occ. eigenvalues -- -0.36441 Beta virt. eigenvalues -- 0.02537 0.03399 0.04041 0.04103 0.04914 Beta virt. eigenvalues -- 0.05484 0.05779 0.06181 0.06359 0.06806 Beta virt. eigenvalues -- 0.07629 0.08121 0.08292 0.08761 0.09400 Beta virt. eigenvalues -- 0.10506 0.11227 0.11744 0.12185 0.12277 Beta virt. eigenvalues -- 0.12687 0.13074 0.13780 0.14159 0.14454 Beta virt. eigenvalues -- 0.14708 0.14883 0.15292 0.15712 0.16365 Beta virt. eigenvalues -- 0.16874 0.17302 0.17613 0.17892 0.18706 Beta virt. eigenvalues -- 0.18942 0.19938 0.20274 0.20643 0.21392 Beta virt. eigenvalues -- 0.21846 0.22234 0.22680 0.23466 0.24019 Beta virt. eigenvalues -- 0.24467 0.24934 0.25025 0.25824 0.26138 Beta virt. eigenvalues -- 0.26831 0.27319 0.27460 0.27956 0.28428 Beta virt. eigenvalues -- 0.28988 0.29555 0.30623 0.31071 0.31382 Beta virt. eigenvalues -- 0.31666 0.31895 0.32646 0.33122 0.34432 Beta virt. eigenvalues -- 0.34639 0.35054 0.35392 0.35550 0.35982 Beta virt. eigenvalues -- 0.36192 0.36318 0.36855 0.37370 0.37526 Beta virt. eigenvalues -- 0.38028 0.38450 0.38605 0.39076 0.39433 Beta virt. eigenvalues -- 0.40167 0.40745 0.41189 0.41815 0.42265 Beta virt. eigenvalues -- 0.42442 0.42731 0.42962 0.43770 0.44077 Beta virt. eigenvalues -- 0.44832 0.45147 0.45983 0.46382 0.46716 Beta virt. eigenvalues -- 0.47014 0.47430 0.47527 0.48050 0.48123 Beta virt. eigenvalues -- 0.48661 0.48799 0.49324 0.50245 0.50404 Beta virt. eigenvalues -- 0.50863 0.51207 0.51885 0.52180 0.52347 Beta virt. eigenvalues -- 0.53281 0.53824 0.54031 0.54903 0.55777 Beta virt. eigenvalues -- 0.56245 0.56719 0.57162 0.57688 0.58356 Beta virt. eigenvalues -- 0.59133 0.59558 0.60420 0.60700 0.60863 Beta virt. eigenvalues -- 0.61653 0.61976 0.63024 0.63403 0.63856 Beta virt. eigenvalues -- 0.64426 0.65704 0.67063 0.67603 0.68289 Beta virt. eigenvalues -- 0.68403 0.69001 0.69229 0.69899 0.70967 Beta virt. eigenvalues -- 0.71329 0.72495 0.73288 0.73849 0.74143 Beta virt. eigenvalues -- 0.75135 0.75961 0.76058 0.76515 0.76857 Beta virt. eigenvalues -- 0.78329 0.79052 0.79324 0.80126 0.80597 Beta virt. eigenvalues -- 0.81007 0.81367 0.82106 0.82816 0.83750 Beta virt. eigenvalues -- 0.84197 0.84722 0.85291 0.85330 0.86042 Beta virt. eigenvalues -- 0.86370 0.86822 0.87675 0.88538 0.89285 Beta virt. eigenvalues -- 0.90021 0.90284 0.90498 0.91361 0.91865 Beta virt. eigenvalues -- 0.93159 0.93266 0.93749 0.94207 0.94743 Beta virt. eigenvalues -- 0.95352 0.96190 0.96882 0.97506 0.97874 Beta virt. eigenvalues -- 0.98717 0.99449 0.99648 1.00195 1.00596 Beta virt. eigenvalues -- 1.00934 1.01376 1.01621 1.02753 1.03408 Beta virt. eigenvalues -- 1.04029 1.04373 1.04722 1.05193 1.06595 Beta virt. eigenvalues -- 1.07279 1.07842 1.08108 1.09476 1.09544 Beta virt. eigenvalues -- 1.10030 1.10744 1.11931 1.12473 1.12981 Beta virt. eigenvalues -- 1.13729 1.14267 1.15260 1.16233 1.16363 Beta virt. eigenvalues -- 1.16861 1.17439 1.17648 1.18581 1.19637 Beta virt. eigenvalues -- 1.20359 1.21136 1.21973 1.22463 1.23559 Beta virt. eigenvalues -- 1.24163 1.24600 1.24784 1.26695 1.27297 Beta virt. eigenvalues -- 1.28171 1.28470 1.28971 1.29463 1.30847 Beta virt. eigenvalues -- 1.31440 1.31945 1.33302 1.33722 1.33921 Beta virt. eigenvalues -- 1.35086 1.35465 1.35779 1.37100 1.38062 Beta virt. eigenvalues -- 1.38591 1.39174 1.40015 1.41534 1.42071 Beta virt. eigenvalues -- 1.42782 1.43148 1.43743 1.44338 1.44779 Beta virt. eigenvalues -- 1.45891 1.46231 1.47190 1.47666 1.48816 Beta virt. eigenvalues -- 1.48959 1.50357 1.50940 1.51067 1.51762 Beta virt. eigenvalues -- 1.52412 1.53185 1.54109 1.54729 1.55633 Beta virt. eigenvalues -- 1.56212 1.56422 1.57429 1.58136 1.58562 Beta virt. eigenvalues -- 1.58932 1.59763 1.60893 1.61141 1.61647 Beta virt. eigenvalues -- 1.61917 1.63112 1.63667 1.64165 1.64619 Beta virt. eigenvalues -- 1.65098 1.65501 1.65630 1.67045 1.67976 Beta virt. eigenvalues -- 1.68588 1.69325 1.69944 1.70457 1.70994 Beta virt. eigenvalues -- 1.72338 1.73171 1.73657 1.74818 1.75350 Beta virt. eigenvalues -- 1.75631 1.76876 1.77253 1.78079 1.78902 Beta virt. eigenvalues -- 1.80398 1.80861 1.81710 1.82935 1.83264 Beta virt. eigenvalues -- 1.83996 1.84494 1.85821 1.86540 1.87281 Beta virt. eigenvalues -- 1.87496 1.87779 1.90884 1.91198 1.92002 Beta virt. eigenvalues -- 1.93102 1.93267 1.93872 1.95345 1.95703 Beta virt. eigenvalues -- 1.96541 1.97532 1.98505 1.98938 1.99851 Beta virt. eigenvalues -- 2.01668 2.02686 2.03962 2.04563 2.05212 Beta virt. eigenvalues -- 2.05832 2.06278 2.07988 2.09817 2.09883 Beta virt. eigenvalues -- 2.10948 2.12224 2.12680 2.14294 2.14547 Beta virt. eigenvalues -- 2.14671 2.16418 2.17388 2.17946 2.19003 Beta virt. eigenvalues -- 2.19544 2.20568 2.22853 2.23497 2.24505 Beta virt. eigenvalues -- 2.25949 2.27155 2.27763 2.29144 2.30207 Beta virt. eigenvalues -- 2.31175 2.33031 2.33746 2.35263 2.36370 Beta virt. eigenvalues -- 2.38052 2.39356 2.40215 2.40916 2.43818 Beta virt. eigenvalues -- 2.44558 2.45087 2.47466 2.48199 2.49410 Beta virt. eigenvalues -- 2.49801 2.50727 2.52523 2.52838 2.53926 Beta virt. eigenvalues -- 2.57530 2.58929 2.59434 2.61241 2.64880 Beta virt. eigenvalues -- 2.66784 2.67816 2.69163 2.69868 2.71682 Beta virt. eigenvalues -- 2.73566 2.75222 2.75842 2.78096 2.79564 Beta virt. eigenvalues -- 2.83063 2.84677 2.86722 2.88602 2.89115 Beta virt. eigenvalues -- 2.93425 2.94958 2.96672 2.99045 2.99531 Beta virt. eigenvalues -- 3.01335 3.03792 3.04777 3.08359 3.09847 Beta virt. eigenvalues -- 3.10693 3.14313 3.15214 3.16481 3.18954 Beta virt. eigenvalues -- 3.19709 3.20593 3.23045 3.26727 3.28981 Beta virt. eigenvalues -- 3.30269 3.31996 3.32446 3.34352 3.36562 Beta virt. eigenvalues -- 3.36955 3.38066 3.39053 3.41584 3.43124 Beta virt. eigenvalues -- 3.44287 3.44431 3.45027 3.45919 3.46700 Beta virt. eigenvalues -- 3.48405 3.49257 3.50390 3.51327 3.52721 Beta virt. eigenvalues -- 3.55057 3.56477 3.57310 3.57562 3.58844 Beta virt. eigenvalues -- 3.60068 3.60355 3.61891 3.62025 3.62260 Beta virt. eigenvalues -- 3.63252 3.65534 3.67067 3.67847 3.68117 Beta virt. eigenvalues -- 3.69585 3.70783 3.71641 3.73283 3.73523 Beta virt. eigenvalues -- 3.74888 3.76036 3.76780 3.77447 3.78581 Beta virt. eigenvalues -- 3.79855 3.81897 3.82018 3.83520 3.83928 Beta virt. eigenvalues -- 3.85367 3.86110 3.87454 3.88511 3.88940 Beta virt. eigenvalues -- 3.89422 3.91423 3.93051 3.94023 3.96052 Beta virt. eigenvalues -- 3.97378 3.98734 3.99385 4.00603 4.01276 Beta virt. eigenvalues -- 4.02553 4.03555 4.04411 4.04919 4.05271 Beta virt. eigenvalues -- 4.07232 4.09194 4.10666 4.10850 4.12550 Beta virt. eigenvalues -- 4.13042 4.14287 4.15791 4.16111 4.18367 Beta virt. eigenvalues -- 4.20454 4.20718 4.21890 4.22991 4.24895 Beta virt. eigenvalues -- 4.25580 4.26806 4.28346 4.29693 4.30776 Beta virt. eigenvalues -- 4.31598 4.32870 4.33971 4.34673 4.36788 Beta virt. eigenvalues -- 4.38592 4.40345 4.42304 4.43531 4.44007 Beta virt. eigenvalues -- 4.44969 4.46204 4.47348 4.48771 4.50404 Beta virt. eigenvalues -- 4.51539 4.53792 4.54357 4.56135 4.57165 Beta virt. eigenvalues -- 4.57887 4.59325 4.60374 4.61294 4.62268 Beta virt. eigenvalues -- 4.62986 4.63330 4.65988 4.67401 4.68506 Beta virt. eigenvalues -- 4.69143 4.70234 4.73204 4.73605 4.74184 Beta virt. eigenvalues -- 4.77848 4.79080 4.81606 4.82158 4.82813 Beta virt. eigenvalues -- 4.83863 4.85233 4.88452 4.90021 4.90656 Beta virt. eigenvalues -- 4.92200 4.93195 4.97396 4.99364 4.99750 Beta virt. eigenvalues -- 5.02425 5.03159 5.04500 5.06536 5.06714 Beta virt. eigenvalues -- 5.09224 5.10418 5.12047 5.13452 5.14582 Beta virt. eigenvalues -- 5.15900 5.16524 5.19122 5.20239 5.20580 Beta virt. eigenvalues -- 5.21310 5.22372 5.24079 5.26383 5.26753 Beta virt. eigenvalues -- 5.28636 5.29486 5.31464 5.32893 5.34072 Beta virt. eigenvalues -- 5.34836 5.36578 5.37462 5.38135 5.40875 Beta virt. eigenvalues -- 5.43001 5.43811 5.46821 5.49554 5.50565 Beta virt. eigenvalues -- 5.52365 5.53886 5.56970 5.57622 5.58643 Beta virt. eigenvalues -- 5.61696 5.64937 5.65399 5.70147 5.70942 Beta virt. eigenvalues -- 5.78422 5.81675 5.82654 5.84837 5.87728 Beta virt. eigenvalues -- 5.89299 5.92165 5.92795 5.95234 5.96698 Beta virt. eigenvalues -- 6.01235 6.03062 6.03980 6.06519 6.08824 Beta virt. eigenvalues -- 6.10635 6.13634 6.24420 6.33088 6.34865 Beta virt. eigenvalues -- 6.38461 6.44498 6.47605 6.51490 6.53206 Beta virt. eigenvalues -- 6.54984 6.59974 6.63729 6.64256 6.66422 Beta virt. eigenvalues -- 6.70352 6.70938 6.72276 6.74396 6.75828 Beta virt. eigenvalues -- 6.79262 6.83186 6.87545 6.92240 6.95262 Beta virt. eigenvalues -- 6.97125 7.02183 7.02342 7.06366 7.11053 Beta virt. eigenvalues -- 7.14194 7.15229 7.18519 7.20645 7.33094 Beta virt. eigenvalues -- 7.34885 7.36136 7.42373 7.43928 7.55649 Beta virt. eigenvalues -- 7.66474 7.70942 7.81389 7.87428 7.98582 Beta virt. eigenvalues -- 8.22708 8.28575 8.42998 15.55446 15.88825 Beta virt. eigenvalues -- 16.00249 16.55282 17.33378 17.61913 18.02483 Beta virt. eigenvalues -- 19.09811 19.81810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.472473 0.454167 -0.003944 -0.034545 -0.029042 -0.064582 2 C 0.454167 7.117621 0.508704 0.419339 -0.532619 -0.054207 3 H -0.003944 0.508704 0.394015 -0.002492 -0.027688 -0.025290 4 H -0.034545 0.419339 -0.002492 0.414030 -0.086316 0.020124 5 C -0.029042 -0.532619 -0.027688 -0.086316 6.400734 -0.752860 6 C -0.064582 -0.054207 -0.025290 0.020124 -0.752860 6.774692 7 H -0.005950 -0.022882 -0.012741 -0.002352 -0.087967 0.472020 8 H -0.040155 -0.100939 -0.005530 0.000647 -0.160721 0.453771 9 C 0.013001 -0.074400 -0.006987 -0.004401 0.254671 -0.251194 10 C 0.000466 0.000667 0.001390 0.000844 0.000512 -0.016914 11 H 0.000239 -0.000797 -0.000023 0.000001 0.000668 -0.014377 12 H 0.000143 0.001026 -0.000113 0.000111 -0.004283 -0.018678 13 H -0.000016 0.001258 0.000263 0.000078 0.005325 0.002779 14 C 0.009105 -0.094966 -0.026788 -0.042727 -0.496916 -0.108570 15 H -0.002652 -0.031399 -0.001501 -0.003258 -0.010739 -0.007004 16 H -0.001622 0.027387 0.006368 -0.002266 -0.046229 -0.055415 17 H 0.001360 -0.056478 -0.011280 -0.012379 -0.037465 0.009004 18 O 0.034574 0.065808 -0.003268 -0.002100 -0.522681 0.115416 19 O -0.008734 -0.040501 -0.005074 -0.001203 -0.174672 0.044994 20 H 0.002981 0.018781 -0.001090 0.007105 -0.003381 -0.002940 21 O -0.001998 -0.000121 -0.000159 0.000726 0.001935 0.087754 22 H -0.000986 -0.013354 -0.000455 -0.000755 -0.028370 -0.056176 7 8 9 10 11 12 1 H -0.005950 -0.040155 0.013001 0.000466 0.000239 0.000143 2 C -0.022882 -0.100939 -0.074400 0.000667 -0.000797 0.001026 3 H -0.012741 -0.005530 -0.006987 0.001390 -0.000023 -0.000113 4 H -0.002352 0.000647 -0.004401 0.000844 0.000001 0.000111 5 C -0.087967 -0.160721 0.254671 0.000512 0.000668 -0.004283 6 C 0.472020 0.453771 -0.251194 -0.016914 -0.014377 -0.018678 7 H 0.488097 -0.060370 -0.038855 0.014022 -0.001275 0.005965 8 H -0.060370 0.644672 -0.119684 -0.029351 0.002321 -0.010214 9 C -0.038855 -0.119684 6.630133 -0.519418 -0.028252 -0.038927 10 C 0.014022 -0.029351 -0.519418 6.531298 0.426411 0.384750 11 H -0.001275 0.002321 -0.028252 0.426411 0.382858 -0.003309 12 H 0.005965 -0.010214 -0.038927 0.384750 -0.003309 0.402461 13 H -0.000731 -0.001777 -0.066830 0.405624 -0.005938 -0.013762 14 C 0.011297 0.039776 -0.004151 -0.025703 0.004023 0.000707 15 H -0.012889 0.013000 -0.009182 -0.001418 0.001640 -0.000238 16 H 0.000067 0.001550 -0.076651 0.000186 -0.000007 -0.000747 17 H 0.006726 0.002162 0.028017 -0.002877 -0.000012 0.000329 18 O -0.012332 0.020611 -0.042993 -0.010559 0.001050 0.000012 19 O 0.003541 0.002677 -0.011783 -0.000159 -0.000208 -0.000024 20 H 0.000056 -0.000644 0.001592 -0.000050 -0.000030 -0.000031 21 O 0.014761 -0.017777 -0.272141 -0.080056 -0.012737 0.022071 22 H -0.010125 0.032353 0.079107 -0.004261 0.004775 -0.006698 13 14 15 16 17 18 1 H -0.000016 0.009105 -0.002652 -0.001622 0.001360 0.034574 2 C 0.001258 -0.094966 -0.031399 0.027387 -0.056478 0.065808 3 H 0.000263 -0.026788 -0.001501 0.006368 -0.011280 -0.003268 4 H 0.000078 -0.042727 -0.003258 -0.002266 -0.012379 -0.002100 5 C 0.005325 -0.496916 -0.010739 -0.046229 -0.037465 -0.522681 6 C 0.002779 -0.108570 -0.007004 -0.055415 0.009004 0.115416 7 H -0.000731 0.011297 -0.012889 0.000067 0.006726 -0.012332 8 H -0.001777 0.039776 0.013000 0.001550 0.002162 0.020611 9 C -0.066830 -0.004151 -0.009182 -0.076651 0.028017 -0.042993 10 C 0.405624 -0.025703 -0.001418 0.000186 -0.002877 -0.010559 11 H -0.005938 0.004023 0.001640 -0.000007 -0.000012 0.001050 12 H -0.013762 0.000707 -0.000238 -0.000747 0.000329 0.000012 13 H 0.357892 -0.004185 -0.000934 0.000530 -0.000715 -0.001493 14 C -0.004185 6.699957 0.397027 0.404968 0.415358 0.116137 15 H -0.000934 0.397027 0.434530 -0.028965 -0.011598 -0.001086 16 H 0.000530 0.404968 -0.028965 0.523509 -0.064130 0.028129 17 H -0.000715 0.415358 -0.011598 -0.064130 0.463887 -0.006562 18 O -0.001493 0.116137 -0.001086 0.028129 -0.006562 8.968412 19 O -0.000002 0.024325 0.012401 -0.012339 0.000771 -0.220845 20 H 0.000041 -0.004579 -0.001601 -0.000520 0.001543 0.033061 21 O 0.007909 0.016129 -0.000373 -0.002603 0.001385 -0.035451 22 H -0.009311 0.013715 0.002699 0.009125 0.001142 0.017858 19 20 21 22 1 H -0.008734 0.002981 -0.001998 -0.000986 2 C -0.040501 0.018781 -0.000121 -0.013354 3 H -0.005074 -0.001090 -0.000159 -0.000455 4 H -0.001203 0.007105 0.000726 -0.000755 5 C -0.174672 -0.003381 0.001935 -0.028370 6 C 0.044994 -0.002940 0.087754 -0.056176 7 H 0.003541 0.000056 0.014761 -0.010125 8 H 0.002677 -0.000644 -0.017777 0.032353 9 C -0.011783 0.001592 -0.272141 0.079107 10 C -0.000159 -0.000050 -0.080056 -0.004261 11 H -0.000208 -0.000030 -0.012737 0.004775 12 H -0.000024 -0.000031 0.022071 -0.006698 13 H -0.000002 0.000041 0.007909 -0.009311 14 C 0.024325 -0.004579 0.016129 0.013715 15 H 0.012401 -0.001601 -0.000373 0.002699 16 H -0.012339 -0.000520 -0.002603 0.009125 17 H 0.000771 0.001543 0.001385 0.001142 18 O -0.220845 0.033061 -0.035451 0.017858 19 O 8.584902 0.169485 0.006677 0.005645 20 H 0.169485 0.616670 -0.000357 0.000280 21 O 0.006677 -0.000357 9.067631 0.010454 22 H 0.005645 0.000280 0.010454 0.733576 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.005243 -0.006295 -0.001774 0.006263 0.007045 0.000506 2 C -0.006295 0.052838 0.006687 -0.003302 -0.042212 0.004742 3 H -0.001774 0.006687 0.001507 0.000906 -0.008509 0.000812 4 H 0.006263 -0.003302 0.000906 -0.012345 0.003870 -0.000068 5 C 0.007045 -0.042212 -0.008509 0.003870 0.060960 -0.000462 6 C 0.000506 0.004742 0.000812 -0.000068 -0.000462 -0.081604 7 H -0.001628 0.009102 0.001205 0.001022 -0.013683 0.018523 8 H 0.004261 -0.015825 -0.001327 -0.001819 0.023916 -0.008904 9 C -0.001467 -0.027626 -0.003375 0.000833 0.002331 -0.012087 10 C 0.000482 0.003416 0.000544 -0.000314 -0.003682 0.025749 11 H -0.000001 0.000011 0.000004 -0.000018 -0.000346 0.006447 12 H -0.000047 -0.000856 -0.000084 -0.000016 0.001128 -0.001060 13 H 0.000087 0.000649 0.000069 -0.000016 0.000272 0.000919 14 C -0.002853 0.009641 0.001086 0.003861 -0.015644 0.018076 15 H -0.000064 0.002913 0.000220 -0.000025 -0.005212 0.004739 16 H 0.000016 0.008524 0.001238 -0.001430 -0.004332 0.004850 17 H 0.000048 -0.013903 -0.001658 0.002479 0.016157 -0.004394 18 O -0.001208 0.002758 0.000549 -0.000050 -0.004654 0.007158 19 O -0.000608 0.004291 0.000315 0.000456 -0.003790 0.000784 20 H 0.000156 -0.001424 -0.000038 -0.000290 0.000717 0.000255 21 O 0.000140 0.001609 0.000113 -0.000034 0.000633 0.008626 22 H 0.000159 -0.000892 -0.000168 0.000073 0.000087 0.014482 7 8 9 10 11 12 1 H -0.001628 0.004261 -0.001467 0.000482 -0.000001 -0.000047 2 C 0.009102 -0.015825 -0.027626 0.003416 0.000011 -0.000856 3 H 0.001205 -0.001327 -0.003375 0.000544 0.000004 -0.000084 4 H 0.001022 -0.001819 0.000833 -0.000314 -0.000018 -0.000016 5 C -0.013683 0.023916 0.002331 -0.003682 -0.000346 0.001128 6 C 0.018523 -0.008904 -0.012087 0.025749 0.006447 -0.001060 7 H 0.002337 0.005907 -0.029477 0.002158 0.000479 -0.000739 8 H 0.005907 -0.010306 0.048095 0.000089 0.000865 0.000346 9 C -0.029477 0.048095 1.276164 -0.111602 -0.017501 0.008852 10 C 0.002158 0.000089 -0.111602 -0.031696 0.001466 0.004566 11 H 0.000479 0.000865 -0.017501 0.001466 -0.000822 0.001564 12 H -0.000739 0.000346 0.008852 0.004566 0.001564 0.028358 13 H 0.001055 -0.001375 -0.022039 0.012702 0.000971 -0.005426 14 C 0.000045 0.002595 -0.023602 0.001526 -0.000331 -0.000519 15 H 0.001554 -0.000171 -0.015373 0.000839 -0.000118 0.000060 16 H 0.003200 -0.002373 -0.039125 0.003651 0.000030 -0.000723 17 H -0.002344 0.001621 0.023841 -0.001667 0.000021 0.000153 18 O 0.000497 0.000870 -0.017364 0.001315 -0.000090 -0.000449 19 O 0.000099 -0.000545 -0.002300 0.000135 -0.000010 -0.000053 20 H -0.000038 0.000094 0.000511 -0.000071 0.000003 0.000015 21 O 0.002130 -0.006692 -0.130036 0.015037 0.001502 0.001872 22 H 0.000107 0.001514 -0.026782 0.000989 -0.000281 0.000394 13 14 15 16 17 18 1 H 0.000087 -0.002853 -0.000064 0.000016 0.000048 -0.001208 2 C 0.000649 0.009641 0.002913 0.008524 -0.013903 0.002758 3 H 0.000069 0.001086 0.000220 0.001238 -0.001658 0.000549 4 H -0.000016 0.003861 -0.000025 -0.001430 0.002479 -0.000050 5 C 0.000272 -0.015644 -0.005212 -0.004332 0.016157 -0.004654 6 C 0.000919 0.018076 0.004739 0.004850 -0.004394 0.007158 7 H 0.001055 0.000045 0.001554 0.003200 -0.002344 0.000497 8 H -0.001375 0.002595 -0.000171 -0.002373 0.001621 0.000870 9 C -0.022039 -0.023602 -0.015373 -0.039125 0.023841 -0.017364 10 C 0.012702 0.001526 0.000839 0.003651 -0.001667 0.001315 11 H 0.000971 -0.000331 -0.000118 0.000030 0.000021 -0.000090 12 H -0.005426 -0.000519 0.000060 -0.000723 0.000153 -0.000449 13 H 0.017409 0.000927 -0.000066 0.001117 -0.000155 0.000453 14 C 0.000927 0.027236 0.003292 0.009393 -0.016116 -0.000012 15 H -0.000066 0.003292 0.002489 0.003037 -0.004943 0.000906 16 H 0.001117 0.009393 0.003037 0.007798 -0.012717 0.000541 17 H -0.000155 -0.016116 -0.004943 -0.012717 0.020748 -0.000615 18 O 0.000453 -0.000012 0.000906 0.000541 -0.000615 0.001488 19 O 0.000040 0.000310 -0.000115 0.001408 -0.002137 0.000384 20 H -0.000015 -0.000037 0.000004 -0.000352 0.000571 0.000250 21 O 0.001538 0.000886 0.000860 0.005847 -0.002675 0.000224 22 H 0.000336 -0.001663 -0.000386 -0.000190 0.000336 -0.000899 19 20 21 22 1 H -0.000608 0.000156 0.000140 0.000159 2 C 0.004291 -0.001424 0.001609 -0.000892 3 H 0.000315 -0.000038 0.000113 -0.000168 4 H 0.000456 -0.000290 -0.000034 0.000073 5 C -0.003790 0.000717 0.000633 0.000087 6 C 0.000784 0.000255 0.008626 0.014482 7 H 0.000099 -0.000038 0.002130 0.000107 8 H -0.000545 0.000094 -0.006692 0.001514 9 C -0.002300 0.000511 -0.130036 -0.026782 10 C 0.000135 -0.000071 0.015037 0.000989 11 H -0.000010 0.000003 0.001502 -0.000281 12 H -0.000053 0.000015 0.001872 0.000394 13 H 0.000040 -0.000015 0.001538 0.000336 14 C 0.000310 -0.000037 0.000886 -0.001663 15 H -0.000115 0.000004 0.000860 -0.000386 16 H 0.001408 -0.000352 0.005847 -0.000190 17 H -0.002137 0.000571 -0.002675 0.000336 18 O 0.000384 0.000250 0.000224 -0.000899 19 O 0.001666 -0.000422 0.000187 -0.000263 20 H -0.000422 0.000263 0.000015 0.000114 21 O 0.000187 0.000015 0.204475 0.013916 22 H -0.000263 0.000114 0.013916 -0.021257 Mulliken charges and spin densities: 1 2 1 H 0.205716 -0.002025 2 C -1.592094 -0.005156 3 H 0.223685 -0.001677 4 H 0.331790 0.000038 5 C 2.338104 0.014588 6 C -0.552347 0.008090 7 H 0.251916 0.001511 8 H 0.333622 0.040837 9 C 0.559328 0.880871 10 C -1.075403 -0.074366 11 H 0.242977 -0.006155 12 H 0.279448 0.037336 13 H 0.323996 0.009450 14 C -1.343938 0.018096 15 H 0.263540 -0.005559 16 H 0.289678 -0.010593 17 H 0.271813 0.002651 18 O -0.541699 -0.007950 19 O -0.379872 -0.000168 20 H 0.163629 0.000281 21 O -0.813657 0.120171 22 H 0.219764 -0.020272 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.830903 -0.008820 5 C 2.338104 0.014588 6 C 0.033192 0.050438 9 C 0.559328 0.880871 10 C -0.228980 -0.033735 14 C -0.518907 0.004595 18 O -0.541699 -0.007950 19 O -0.216242 0.000114 21 O -0.593893 0.099899 Electronic spatial extent (au): = 1405.9180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0806 Y= -2.3130 Z= -0.9643 Tot= 3.2572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.6709 YY= -57.4939 ZZ= -56.0148 XY= 3.3938 XZ= -3.1066 YZ= -1.3871 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0556 YY= -1.7674 ZZ= -0.2882 XY= 3.3938 XZ= -3.1066 YZ= -1.3871 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.4205 YYY= 7.5755 ZZZ= -3.9438 XYY= 8.4580 XXY= 3.3179 XXZ= -9.9702 XZZ= 6.7411 YZZ= 5.7495 YYZ= -1.6471 XYZ= -5.3706 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1103.7950 YYYY= -403.6784 ZZZZ= -245.1235 XXXY= 42.8542 XXXZ= -38.6166 YYYX= 20.0513 YYYZ= -10.8091 ZZZX= -4.0434 ZZZY= -1.2543 XXYY= -274.2036 XXZZ= -228.9408 YYZZ= -110.1670 XXYZ= -14.7636 YYXZ= -9.7854 ZZXY= 6.2776 N-N= 5.087169102876D+02 E-N=-2.097905182529D+03 KE= 4.593149739212D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.02244 -0.00801 -0.00748 2 C(13) -0.00131 -1.47794 -0.52736 -0.49299 3 H(1) 0.00005 0.20305 0.07245 0.06773 4 H(1) -0.00005 -0.22981 -0.08200 -0.07665 5 C(13) 0.01974 22.19653 7.92027 7.40396 6 C(13) -0.00998 -11.22396 -4.00499 -3.74391 7 H(1) 0.00095 4.23968 1.51282 1.41421 8 H(1) 0.01924 85.98495 30.68157 28.68149 9 C(13) 0.10369 116.56702 41.59401 38.88257 10 C(13) -0.01226 -13.78751 -4.91973 -4.59902 11 H(1) 0.00322 14.41296 5.14290 4.80765 12 H(1) 0.02349 105.01784 37.47298 35.03018 13 H(1) 0.00707 31.59336 11.27330 10.53841 14 C(13) 0.00292 3.28299 1.17145 1.09509 15 H(1) -0.00001 -0.05963 -0.02128 -0.01989 16 H(1) 0.00043 1.93825 0.69162 0.64653 17 H(1) 0.00015 0.66352 0.23676 0.22133 18 O(17) -0.00113 0.68276 0.24363 0.22775 19 O(17) 0.00086 -0.52124 -0.18599 -0.17387 20 H(1) 0.00001 0.04909 0.01751 0.01637 21 O(17) 0.01912 -11.59020 -4.13567 -3.86607 22 H(1) -0.00181 -8.08995 -2.88670 -2.69852 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002621 -0.001666 -0.000955 2 Atom 0.002506 -0.002186 -0.000320 3 Atom 0.001260 0.000369 -0.001629 4 Atom 0.002388 -0.001257 -0.001131 5 Atom 0.031275 -0.015498 -0.015777 6 Atom 0.018745 -0.005588 -0.013156 7 Atom -0.005708 0.011702 -0.005994 8 Atom 0.000517 -0.004123 0.003606 9 Atom -0.448047 -0.518227 0.966275 10 Atom 0.020602 -0.008809 -0.011793 11 Atom 0.004776 0.003222 -0.007997 12 Atom 0.009158 -0.006196 -0.002962 13 Atom 0.016962 -0.009151 -0.007811 14 Atom 0.009483 -0.005903 -0.003581 15 Atom 0.001704 -0.000112 -0.001592 16 Atom 0.007687 -0.008598 0.000910 17 Atom 0.003493 -0.002647 -0.000846 18 Atom 0.005711 -0.007186 0.001475 19 Atom 0.002737 0.000153 -0.002891 20 Atom 0.002102 -0.000997 -0.001105 21 Atom -0.307549 -0.365222 0.672771 22 Atom 0.020416 -0.008674 -0.011742 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002020 -0.001492 0.000777 2 Atom -0.002128 -0.001415 0.000599 3 Atom -0.002752 -0.000370 0.000404 4 Atom -0.001169 -0.000322 0.000213 5 Atom 0.004568 0.005087 0.002622 6 Atom -0.018377 -0.017333 0.009100 7 Atom -0.011635 -0.002457 0.006468 8 Atom -0.006253 -0.008566 0.005615 9 Atom -0.022876 0.316053 -0.103229 10 Atom 0.008606 0.005422 0.001708 11 Atom 0.014464 -0.001301 -0.000848 12 Atom 0.004640 0.006916 0.001486 13 Atom -0.001547 -0.005643 -0.000688 14 Atom -0.006912 0.001124 0.001544 15 Atom -0.004580 0.004047 -0.003250 16 Atom -0.000452 0.012436 0.001398 17 Atom -0.000659 0.002751 0.000048 18 Atom 0.003601 -0.001980 0.000268 19 Atom 0.003103 -0.000448 -0.000209 20 Atom 0.000985 -0.000684 -0.000163 21 Atom -0.013400 0.177022 -0.116392 22 Atom 0.022861 -0.009936 -0.008356 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -1.331 -0.475 -0.444 0.3222 0.9333 -0.1586 1 H(1) Bbb -0.0015 -0.797 -0.284 -0.266 0.3562 0.0357 0.9337 Bcc 0.0040 2.129 0.760 0.710 0.8771 -0.3573 -0.3209 Baa -0.0030 -0.404 -0.144 -0.135 0.3551 0.9346 -0.0214 2 C(13) Bbb -0.0009 -0.118 -0.042 -0.039 0.3277 -0.1030 0.9391 Bcc 0.0039 0.522 0.186 0.174 0.8755 -0.3405 -0.3429 Baa -0.0020 -1.061 -0.379 -0.354 0.6167 0.7570 -0.2159 3 H(1) Bbb -0.0017 -0.891 -0.318 -0.297 0.2169 0.1002 0.9710 Bcc 0.0037 1.952 0.696 0.651 0.7567 -0.6457 -0.1024 Baa -0.0016 -0.868 -0.310 -0.290 0.2541 0.9376 -0.2373 4 H(1) Bbb -0.0011 -0.607 -0.217 -0.203 0.1555 0.2026 0.9668 Bcc 0.0028 1.476 0.527 0.492 0.9546 -0.2825 -0.0944 Baa -0.0183 -2.452 -0.875 -0.818 -0.0135 -0.6752 0.7375 5 C(13) Bbb -0.0140 -1.883 -0.672 -0.628 -0.1485 0.7307 0.6663 Bcc 0.0323 4.335 1.547 1.446 0.9888 0.1005 0.1101 Baa -0.0209 -2.805 -1.001 -0.936 0.3388 -0.1458 0.9295 6 C(13) Bbb -0.0155 -2.074 -0.740 -0.692 0.4616 0.8866 -0.0292 Bcc 0.0364 4.879 1.741 1.627 0.8198 -0.4390 -0.3677 Baa -0.0117 -6.218 -2.219 -2.074 0.8623 0.4768 -0.1706 7 H(1) Bbb -0.0077 -4.130 -1.474 -1.378 0.2725 -0.1530 0.9499 Bcc 0.0194 10.348 3.693 3.452 -0.4268 0.8656 0.2618 Baa -0.0085 -4.530 -1.617 -1.511 0.6106 0.7892 0.0660 8 H(1) Bbb -0.0060 -3.204 -1.143 -1.069 0.5137 -0.4581 0.7255 Bcc 0.0145 7.734 2.760 2.580 -0.6028 0.4090 0.6851 Baa -0.5255 -70.513 -25.161 -23.521 0.0955 0.9942 0.0486 9 C(13) Bbb -0.5154 -69.161 -24.678 -23.069 0.9734 -0.0831 -0.2134 Bcc 1.0409 139.673 49.839 46.590 0.2082 -0.0677 0.9758 Baa -0.0127 -1.708 -0.610 -0.570 -0.1133 -0.1773 0.9776 10 C(13) Bbb -0.0111 -1.491 -0.532 -0.497 -0.2815 0.9494 0.1396 Bcc 0.0238 3.199 1.142 1.067 0.9529 0.2594 0.1574 Baa -0.0105 -5.612 -2.003 -1.872 -0.6878 0.7170 -0.1137 11 H(1) Bbb -0.0081 -4.297 -1.533 -1.433 -0.0369 0.1219 0.9919 Bcc 0.0186 9.909 3.536 3.305 0.7250 0.6863 -0.0574 Baa -0.0076 -4.048 -1.444 -1.350 -0.3445 0.9121 0.2223 12 H(1) Bbb -0.0059 -3.147 -1.123 -1.050 -0.3069 -0.3332 0.8915 Bcc 0.0135 7.195 2.567 2.400 0.8872 0.2390 0.3947 Baa -0.0101 -5.406 -1.929 -1.803 0.1778 0.7378 0.6512 13 H(1) Bbb -0.0081 -4.334 -1.547 -1.446 0.1225 -0.6731 0.7293 Bcc 0.0183 9.740 3.475 3.249 0.9764 -0.0499 -0.2101 Baa -0.0092 -1.229 -0.439 -0.410 0.3466 0.8838 -0.3143 14 C(13) Bbb -0.0030 -0.401 -0.143 -0.134 0.0834 0.3047 0.9488 Bcc 0.0121 1.630 0.582 0.544 0.9343 -0.3550 0.0319 Baa -0.0043 -2.318 -0.827 -0.773 -0.4268 0.2129 0.8789 15 H(1) Bbb -0.0039 -2.064 -0.736 -0.688 0.5911 0.8012 0.0929 Bcc 0.0082 4.382 1.564 1.462 0.6844 -0.5592 0.4679 Baa -0.0100 -5.327 -1.901 -1.777 0.4178 0.7092 -0.5679 16 H(1) Bbb -0.0072 -3.849 -1.373 -1.284 -0.4418 0.7048 0.5550 Bcc 0.0172 9.176 3.274 3.061 0.7939 0.0190 0.6078 Baa -0.0029 -1.522 -0.543 -0.508 0.2522 0.8954 -0.3670 17 H(1) Bbb -0.0020 -1.077 -0.384 -0.359 -0.3587 0.4388 0.8239 Bcc 0.0049 2.599 0.927 0.867 0.8987 -0.0761 0.4318 Baa -0.0082 0.592 0.211 0.198 -0.2607 0.9621 -0.0802 18 O(17) Bbb 0.0009 -0.068 -0.024 -0.023 0.2773 0.1541 0.9483 Bcc 0.0072 -0.524 -0.187 -0.175 0.9247 0.2250 -0.3069 Baa -0.0029 0.212 0.076 0.071 0.0933 -0.0266 0.9953 19 O(17) Bbb -0.0019 0.138 0.049 0.046 -0.5488 0.8327 0.0737 Bcc 0.0048 -0.350 -0.125 -0.117 0.8307 0.5531 -0.0631 Baa -0.0013 -0.695 -0.248 -0.232 -0.3312 0.8167 -0.4725 20 H(1) Bbb -0.0012 -0.652 -0.233 -0.218 0.0264 0.5086 0.8606 Bcc 0.0025 1.347 0.481 0.449 0.9432 0.2726 -0.1900 Baa -0.3790 27.426 9.786 9.148 -0.1456 0.9804 0.1330 21 O(17) Bbb -0.3374 24.413 8.711 8.143 0.9745 0.1653 -0.1517 Bcc 0.7164 -51.839 -18.497 -17.291 0.1707 -0.1075 0.9794 Baa -0.0221 -11.790 -4.207 -3.933 -0.3883 0.8628 0.3236 22 H(1) Bbb -0.0142 -7.602 -2.713 -2.536 0.3750 -0.1728 0.9108 Bcc 0.0363 19.392 6.919 6.468 0.8418 0.4751 -0.2565 --------------------------------------------------------------------------------- 1\1\GINC-NODE232\FOpt\UwB97XD\Aug-CC-pVTZ\C6H13O3(2)\ROOT\08-Mar-2018\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.7418194 622,-1.3654098282,-1.7199343522\C,1.7880914383,-1.4320281716,-0.632521 4831\H,1.5685655411,-2.458767125,-0.3406783545\H,2.8009962983,-1.20239 20092,-0.3037969548\C,0.7860716409,-0.4821569059,0.0066935076\C,-0.629 1893166,-0.7429031052,-0.5392503446\H,-0.8524105927,-1.7958994357,-0.3 641449957\H,-0.5916025529,-0.6090525369,-1.6323544692\C,-1.7244147079, 0.0819092552,0.0551429292\C,-3.1257249762,-0.4076126405,0.0547237399\H ,-3.1760824457,-1.4460627215,0.381041106\H,-3.5802101145,-0.349627939, -0.9453281905\H,-3.7403064367,0.1964730944,0.7224558869\C,0.8323249363 ,-0.5532903364,1.5246888253\H,0.5323952873,-1.5495737639,1.8500632863\ H,0.1470415121,0.1687317387,1.9651305331\H,1.8386184415,-0.3585202816, 1.8893949709\O,1.0400616508,0.8697845341,-0.4474062761\O,2.282419386,1 .3426042228,0.0573083235\H,2.8224471438,1.3396430615,-0.7390245615\O,- 1.6281222772,1.4396850402,-0.0506657103\H,-0.6971363184,1.6733828536,- 0.1516454163\\Version=EM64L-G09RevD.01\State=2-A\HF=-462.0370822\S2=0. 754141\S2-1=0.\S2A=0.750013\RMSD=4.938e-09\RMSF=8.835e-06\Dipole=0.819 773,-0.9039389,-0.391184\Quadrupole=1.4686873,-1.2780769,-0.1906104,2. 5416601,-2.3030713,-1.0683356\PG=C01 [X(C6H13O3)]\\@ TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE. -- KONRAD LORENZ Job cpu time: 4 days 7 hours 30 minutes 54.6 seconds. File lengths (MBytes): RWF= 539 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 8 23:16:03 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "c5t-oh-avtz-15-p005.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.7418194622,-1.3654098282,-1.7199343522 C,0,1.7880914383,-1.4320281716,-0.6325214831 H,0,1.5685655411,-2.458767125,-0.3406783545 H,0,2.8009962983,-1.2023920092,-0.3037969548 C,0,0.7860716409,-0.4821569059,0.0066935076 C,0,-0.6291893166,-0.7429031052,-0.5392503446 H,0,-0.8524105927,-1.7958994357,-0.3641449957 H,0,-0.5916025529,-0.6090525369,-1.6323544692 C,0,-1.7244147079,0.0819092552,0.0551429292 C,0,-3.1257249762,-0.4076126405,0.0547237399 H,0,-3.1760824457,-1.4460627215,0.381041106 H,0,-3.5802101145,-0.349627939,-0.9453281905 H,0,-3.7403064367,0.1964730944,0.7224558869 C,0,0.8323249363,-0.5532903364,1.5246888253 H,0,0.5323952873,-1.5495737639,1.8500632863 H,0,0.1470415121,0.1687317387,1.9651305331 H,0,1.8386184415,-0.3585202816,1.8893949709 O,0,1.0400616508,0.8697845341,-0.4474062761 O,0,2.282419386,1.3426042228,0.0573083235 H,0,2.8224471438,1.3396430615,-0.7390245615 O,0,-1.6281222772,1.4396850402,-0.0506657103 H,0,-0.6971363184,1.6733828536,-0.1516454163 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5215 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.5392 calculate D2E/DX2 analytically ! ! R6 R(5,14) 1.5204 calculate D2E/DX2 analytically ! ! R7 R(5,18) 1.4486 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0905 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.1019 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.4944 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4844 calculate D2E/DX2 analytically ! ! R12 R(9,21) 1.3653 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.1 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0902 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0901 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0885 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.0879 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4219 calculate D2E/DX2 analytically ! ! R20 R(19,20) 0.9622 calculate D2E/DX2 analytically ! ! R21 R(21,22) 0.9652 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.4259 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.1166 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.6633 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 107.764 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.0614 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.7304 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.5354 calculate D2E/DX2 analytically ! ! A8 A(2,5,14) 111.7297 calculate D2E/DX2 analytically ! ! A9 A(2,5,18) 109.6016 calculate D2E/DX2 analytically ! ! A10 A(6,5,14) 111.9747 calculate D2E/DX2 analytically ! ! A11 A(6,5,18) 102.013 calculate D2E/DX2 analytically ! ! A12 A(14,5,18) 110.5678 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 107.1475 calculate D2E/DX2 analytically ! ! A14 A(5,6,8) 107.4531 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 116.0603 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 106.4725 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.6061 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.6422 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 120.648 calculate D2E/DX2 analytically ! ! A20 A(6,9,21) 117.8004 calculate D2E/DX2 analytically ! ! A21 A(10,9,21) 113.2369 calculate D2E/DX2 analytically ! ! A22 A(9,10,11) 110.9668 calculate D2E/DX2 analytically ! ! A23 A(9,10,12) 111.896 calculate D2E/DX2 analytically ! ! A24 A(9,10,13) 110.4439 calculate D2E/DX2 analytically ! ! A25 A(11,10,12) 107.6614 calculate D2E/DX2 analytically ! ! A26 A(11,10,13) 108.5779 calculate D2E/DX2 analytically ! ! A27 A(12,10,13) 107.1402 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 109.4141 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 110.72 calculate D2E/DX2 analytically ! ! A30 A(5,14,17) 110.7612 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 108.1928 calculate D2E/DX2 analytically ! ! A32 A(15,14,17) 108.5447 calculate D2E/DX2 analytically ! ! A33 A(16,14,17) 109.1425 calculate D2E/DX2 analytically ! ! A34 A(5,18,19) 110.626 calculate D2E/DX2 analytically ! ! A35 A(18,19,20) 101.2792 calculate D2E/DX2 analytically ! ! A36 A(9,21,22) 108.4779 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) 54.7123 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,14) -179.876 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,18) -56.9618 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -65.1128 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,14) 60.2989 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,18) -176.7869 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 175.8418 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,14) -58.7465 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,18) 64.1678 calculate D2E/DX2 analytically ! ! D10 D(2,5,6,7) 55.7222 calculate D2E/DX2 analytically ! ! D11 D(2,5,6,8) -58.3616 calculate D2E/DX2 analytically ! ! D12 D(2,5,6,9) 177.2278 calculate D2E/DX2 analytically ! ! D13 D(14,5,6,7) -69.5509 calculate D2E/DX2 analytically ! ! D14 D(14,5,6,8) 176.3653 calculate D2E/DX2 analytically ! ! D15 D(14,5,6,9) 51.9548 calculate D2E/DX2 analytically ! ! D16 D(18,5,6,7) 172.2078 calculate D2E/DX2 analytically ! ! D17 D(18,5,6,8) 58.124 calculate D2E/DX2 analytically ! ! D18 D(18,5,6,9) -66.2866 calculate D2E/DX2 analytically ! ! D19 D(2,5,14,15) -63.7844 calculate D2E/DX2 analytically ! ! D20 D(2,5,14,16) 177.0561 calculate D2E/DX2 analytically ! ! D21 D(2,5,14,17) 55.8353 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,15) 60.8281 calculate D2E/DX2 analytically ! ! D23 D(6,5,14,16) -58.3314 calculate D2E/DX2 analytically ! ! D24 D(6,5,14,17) -179.5523 calculate D2E/DX2 analytically ! ! D25 D(18,5,14,15) 173.853 calculate D2E/DX2 analytically ! ! D26 D(18,5,14,16) 54.6935 calculate D2E/DX2 analytically ! ! D27 D(18,5,14,17) -66.5273 calculate D2E/DX2 analytically ! ! D28 D(2,5,18,19) -67.5366 calculate D2E/DX2 analytically ! ! D29 D(6,5,18,19) 175.3031 calculate D2E/DX2 analytically ! ! D30 D(14,5,18,19) 56.063 calculate D2E/DX2 analytically ! ! D31 D(5,6,9,10) -154.9377 calculate D2E/DX2 analytically ! ! D32 D(5,6,9,21) 58.8772 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,10) -34.2115 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,21) 179.6034 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) 82.3104 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,21) -63.8746 calculate D2E/DX2 analytically ! ! D37 D(6,9,10,11) 46.2604 calculate D2E/DX2 analytically ! ! D38 D(6,9,10,12) -74.0164 calculate D2E/DX2 analytically ! ! D39 D(6,9,10,13) 166.7221 calculate D2E/DX2 analytically ! ! D40 D(21,9,10,11) -166.1335 calculate D2E/DX2 analytically ! ! D41 D(21,9,10,12) 73.5897 calculate D2E/DX2 analytically ! ! D42 D(21,9,10,13) -45.6718 calculate D2E/DX2 analytically ! ! D43 D(6,9,21,22) -24.6149 calculate D2E/DX2 analytically ! ! D44 D(10,9,21,22) -173.2127 calculate D2E/DX2 analytically ! ! D45 D(5,18,19,20) 108.1612 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.741819 -1.365410 -1.719934 2 6 0 1.788091 -1.432028 -0.632521 3 1 0 1.568566 -2.458767 -0.340678 4 1 0 2.800996 -1.202392 -0.303797 5 6 0 0.786072 -0.482157 0.006694 6 6 0 -0.629189 -0.742903 -0.539250 7 1 0 -0.852411 -1.795899 -0.364145 8 1 0 -0.591603 -0.609053 -1.632354 9 6 0 -1.724415 0.081909 0.055143 10 6 0 -3.125725 -0.407613 0.054724 11 1 0 -3.176082 -1.446063 0.381041 12 1 0 -3.580210 -0.349628 -0.945328 13 1 0 -3.740306 0.196473 0.722456 14 6 0 0.832325 -0.553290 1.524689 15 1 0 0.532395 -1.549574 1.850063 16 1 0 0.147042 0.168732 1.965131 17 1 0 1.838618 -0.358520 1.889395 18 8 0 1.040062 0.869785 -0.447406 19 8 0 2.282419 1.342604 0.057308 20 1 0 2.822447 1.339643 -0.739025 21 8 0 -1.628122 1.439685 -0.050666 22 1 0 -0.697136 1.673383 -0.151645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090434 0.000000 3 H 1.768557 1.089751 0.000000 4 H 1.775915 1.089389 1.760319 0.000000 5 C 2.162136 1.521478 2.154055 2.162190 0.000000 6 C 2.720884 2.515321 2.795308 3.468824 1.539158 7 H 2.958634 2.678932 2.510193 3.701793 2.132619 8 H 2.454507 2.709225 3.123491 3.691456 2.144893 9 C 4.154565 3.886205 4.177970 4.717797 2.573531 10 C 5.268755 5.066293 5.138087 5.990512 3.912802 11 H 5.348492 5.066609 4.904909 6.021117 4.094865 12 H 5.473192 5.485262 5.596781 6.469819 4.470831 13 H 6.201488 5.920402 6.030313 6.767471 4.632597 14 C 3.466165 2.517782 2.766313 2.764120 1.520365 15 H 3.773792 2.784568 2.588364 3.147412 2.145167 16 H 4.298443 3.464574 3.773756 3.751198 2.160438 17 H 3.748394 2.741356 3.075255 2.539366 2.160487 18 O 2.666062 2.427377 3.371938 2.723129 1.448607 19 O 3.283928 2.901519 3.888239 2.622275 2.360375 20 H 3.073638 2.960303 4.019803 2.579113 2.832292 21 O 4.691644 4.500645 5.049837 5.163501 3.086276 22 H 4.200273 4.006392 4.716334 4.531022 2.621322 6 7 8 9 10 6 C 0.000000 7 H 1.090546 0.000000 8 H 1.101910 1.756412 0.000000 9 C 1.494369 2.112430 2.146704 0.000000 10 C 2.588033 2.696433 3.050998 1.484352 0.000000 11 H 2.797862 2.465185 3.381403 2.132662 1.089678 12 H 3.004678 3.141714 3.077512 2.152009 1.100010 13 H 3.486170 3.672900 4.013520 2.126558 1.090182 14 C 2.536104 2.819593 3.463755 3.016614 4.224710 15 H 2.776475 2.623182 3.778252 3.313105 4.231922 16 H 2.775885 3.206900 3.753990 2.675433 3.833122 17 H 3.483697 3.792906 4.286194 4.031583 5.292744 18 O 2.322842 3.270207 2.500678 2.918156 4.386075 19 O 3.630797 4.455894 3.863150 4.200485 5.684302 20 H 4.036174 4.845280 4.031276 4.783989 6.250095 21 O 2.449545 3.342006 2.788089 1.365292 2.380426 22 H 2.448120 3.479251 2.722710 1.905479 3.204867 11 12 13 14 15 11 H 0.000000 12 H 1.767695 0.000000 13 H 1.769982 1.762203 0.000000 14 C 4.262898 5.060922 4.702625 0.000000 15 H 3.990181 5.115428 4.751437 1.090141 0.000000 16 H 4.019957 4.757297 4.081236 1.088539 1.764741 17 H 5.348374 6.115508 5.726619 1.087921 1.768156 18 O 4.881121 4.804353 4.967277 2.440790 3.374816 19 O 6.138136 6.183798 6.166787 2.801856 3.826388 20 H 6.707985 6.624969 6.820007 3.559239 4.505029 21 O 3.303043 2.795122 2.569945 3.536593 4.149250 22 H 4.019934 3.610349 3.493737 3.179217 3.988237 16 17 18 19 20 16 H 0.000000 17 H 1.773461 0.000000 18 O 2.666326 2.758091 0.000000 19 O 3.094770 2.539158 1.421882 0.000000 20 H 3.980111 3.280285 1.866201 0.962177 0.000000 21 O 2.971525 4.360696 2.757063 3.913236 4.504599 22 H 2.730815 3.837255 1.936776 3.005134 3.583834 21 22 21 O 0.000000 22 H 0.965167 0.000000 Stoichiometry C6H13O3(2) Framework group C1[X(C6H13O3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.749753 -1.386975 -1.696717 2 6 0 1.787204 -1.447325 -0.608599 3 1 0 1.560622 -2.471284 -0.312414 4 1 0 2.798564 -1.220407 -0.273297 5 6 0 0.784647 -0.489053 0.017091 6 6 0 -0.627497 -0.746519 -0.538395 7 1 0 -0.856983 -1.797413 -0.358815 8 1 0 -0.580735 -0.619359 -1.631944 9 6 0 -1.723487 0.086860 0.042485 10 6 0 -3.127016 -0.396190 0.033961 11 1 0 -3.184761 -1.432434 0.366016 12 1 0 -3.573387 -0.342070 -0.969955 13 1 0 -3.743984 0.214691 0.693257 14 6 0 0.818689 -0.551353 1.535798 15 1 0 0.511586 -1.544287 1.864701 16 1 0 0.133350 0.176432 1.966561 17 1 0 1.822994 -0.359055 1.907235 18 8 0 1.048476 0.858974 -0.442998 19 8 0 2.289035 1.329059 0.068648 20 1 0 2.835258 1.318864 -0.723388 21 8 0 -1.620048 1.443523 -0.070603 22 1 0 -0.687222 1.672321 -0.165652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5985159 1.0585846 0.9111923 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 820 symmetry adapted cartesian basis functions of A symmetry. There are 713 symmetry adapted basis functions of A symmetry. 713 basis functions, 999 primitive gaussians, 820 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.7309841610 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.7169102876 Hartrees. One-electron integrals computed using PRISM. NBasis= 713 RedAO= T EigKep= 1.68D-06 NBF= 713 NBsUse= 713 1.00D-06 EigRej= -1.00D+00 NBFU= 713 Initial guess from the checkpoint file: "c5t-oh-avtz-15-p005.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 = 0.7541 S= 0.5021 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -462.037082195 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0059 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 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 0.11244067D+03 **** Warning!!: The largest beta MO coefficient is 0.11723038D+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= 7.15D+01 9.82D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.16D-14 1.45D-09 XBig12= 6.82D+00 3.74D-01. 66 vectors produced by pass 2 Test12= 7.16D-14 1.45D-09 XBig12= 2.99D-01 8.30D-02. 66 vectors produced by pass 3 Test12= 7.16D-14 1.45D-09 XBig12= 5.44D-03 1.03D-02. 66 vectors produced by pass 4 Test12= 7.16D-14 1.45D-09 XBig12= 7.43D-05 8.13D-04. 66 vectors produced by pass 5 Test12= 7.16D-14 1.45D-09 XBig12= 7.55D-07 6.04D-05. 66 vectors produced by pass 6 Test12= 7.16D-14 1.45D-09 XBig12= 9.43D-09 7.68D-06. 46 vectors produced by pass 7 Test12= 7.16D-14 1.45D-09 XBig12= 1.02D-10 5.17D-07. 4 vectors produced by pass 8 Test12= 7.16D-14 1.45D-09 XBig12= 9.52D-13 5.52D-08. 3 vectors produced by pass 9 Test12= 7.16D-14 1.45D-09 XBig12= 3.36D-14 9.73D-09. 3 vectors produced by pass 10 Test12= 7.16D-14 1.45D-09 XBig12= 1.76D-15 3.63D-09. 3 vectors produced by pass 11 Test12= 7.16D-14 1.45D-09 XBig12= 5.08D-15 3.08D-09. 2 vectors produced by pass 12 Test12= 7.16D-14 1.45D-09 XBig12= 6.69D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 523 with 69 vectors. Isotropic polarizability for W= 0.000000 91.65 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 -- -19.32478 -19.32090 -19.26086 -10.35933 -10.32538 Alpha occ. eigenvalues -- -10.29410 -10.28451 -10.27465 -10.27123 -1.24759 Alpha occ. eigenvalues -- -1.14524 -1.03252 -0.90271 -0.85744 -0.80066 Alpha occ. eigenvalues -- -0.79814 -0.68996 -0.67201 -0.62306 -0.60138 Alpha occ. eigenvalues -- -0.57909 -0.56797 -0.53423 -0.51974 -0.50778 Alpha occ. eigenvalues -- -0.50099 -0.48101 -0.47882 -0.47006 -0.46208 Alpha occ. eigenvalues -- -0.44935 -0.43706 -0.43265 -0.40963 -0.39577 Alpha occ. eigenvalues -- -0.36518 -0.22861 Alpha virt. eigenvalues -- 0.02502 0.03255 0.03717 0.03937 0.05074 Alpha virt. eigenvalues -- 0.05267 0.05551 0.05989 0.06245 0.07349 Alpha virt. eigenvalues -- 0.07642 0.07781 0.08294 0.09318 0.10270 Alpha virt. eigenvalues -- 0.10943 0.11327 0.11970 0.12132 0.12521 Alpha virt. eigenvalues -- 0.12776 0.13530 0.13992 0.14162 0.14384 Alpha virt. eigenvalues -- 0.14664 0.14876 0.15376 0.16164 0.16496 Alpha virt. eigenvalues -- 0.17017 0.17377 0.17694 0.18485 0.18784 Alpha virt. eigenvalues -- 0.19682 0.19931 0.20476 0.21106 0.21626 Alpha virt. eigenvalues -- 0.21888 0.22598 0.23226 0.23731 0.24173 Alpha virt. eigenvalues -- 0.24628 0.24787 0.25640 0.25749 0.26530 Alpha virt. eigenvalues -- 0.26933 0.27311 0.27702 0.28230 0.28706 Alpha virt. eigenvalues -- 0.29312 0.30246 0.30621 0.31212 0.31411 Alpha virt. eigenvalues -- 0.31481 0.32481 0.32884 0.34257 0.34406 Alpha virt. eigenvalues -- 0.34802 0.35076 0.35298 0.35781 0.36029 Alpha virt. eigenvalues -- 0.36127 0.36811 0.37252 0.37363 0.37881 Alpha virt. eigenvalues -- 0.38107 0.38525 0.38883 0.39215 0.40036 Alpha virt. eigenvalues -- 0.40646 0.40906 0.41596 0.41982 0.42143 Alpha virt. eigenvalues -- 0.42553 0.42702 0.43579 0.43744 0.44545 Alpha virt. eigenvalues -- 0.45055 0.45846 0.46201 0.46554 0.46888 Alpha virt. eigenvalues -- 0.47223 0.47469 0.47795 0.47993 0.48486 Alpha virt. eigenvalues -- 0.48716 0.49176 0.50090 0.50225 0.50738 Alpha virt. eigenvalues -- 0.51000 0.51606 0.52012 0.52204 0.53086 Alpha virt. eigenvalues -- 0.53645 0.53893 0.54879 0.55645 0.56113 Alpha virt. eigenvalues -- 0.56667 0.57090 0.57435 0.58154 0.59055 Alpha virt. eigenvalues -- 0.59471 0.60355 0.60588 0.60746 0.61575 Alpha virt. eigenvalues -- 0.61826 0.62752 0.63329 0.63745 0.64416 Alpha virt. eigenvalues -- 0.65508 0.67000 0.67450 0.68127 0.68343 Alpha virt. eigenvalues -- 0.68859 0.69133 0.69858 0.70934 0.71190 Alpha virt. eigenvalues -- 0.72430 0.73120 0.73683 0.74124 0.75160 Alpha virt. eigenvalues -- 0.75841 0.76022 0.76514 0.76826 0.78181 Alpha virt. eigenvalues -- 0.78919 0.79195 0.79867 0.80612 0.80864 Alpha virt. eigenvalues -- 0.81244 0.81998 0.82761 0.83705 0.84065 Alpha virt. eigenvalues -- 0.84522 0.85200 0.85261 0.85913 0.86259 Alpha virt. eigenvalues -- 0.86703 0.87558 0.88368 0.89246 0.89990 Alpha virt. eigenvalues -- 0.90244 0.90447 0.91321 0.91827 0.93068 Alpha virt. eigenvalues -- 0.93155 0.93692 0.94115 0.94772 0.95168 Alpha virt. eigenvalues -- 0.96170 0.96844 0.97355 0.97837 0.98641 Alpha virt. eigenvalues -- 0.99336 0.99612 1.00153 1.00383 1.00894 Alpha virt. eigenvalues -- 1.01264 1.01568 1.02638 1.03297 1.03920 Alpha virt. eigenvalues -- 1.04131 1.04689 1.05080 1.06543 1.07213 Alpha virt. eigenvalues -- 1.07778 1.08041 1.09466 1.09514 1.09978 Alpha virt. eigenvalues -- 1.10719 1.11834 1.12346 1.12924 1.13685 Alpha virt. eigenvalues -- 1.14233 1.15109 1.16152 1.16355 1.16794 Alpha virt. eigenvalues -- 1.17314 1.17599 1.18536 1.19560 1.20312 Alpha virt. eigenvalues -- 1.21129 1.21886 1.22364 1.23408 1.24142 Alpha virt. eigenvalues -- 1.24602 1.24671 1.26471 1.27197 1.28163 Alpha virt. eigenvalues -- 1.28441 1.28960 1.29427 1.30833 1.31386 Alpha virt. eigenvalues -- 1.31951 1.33341 1.33626 1.33777 1.35019 Alpha virt. eigenvalues -- 1.35415 1.35673 1.36987 1.37953 1.38549 Alpha virt. eigenvalues -- 1.39122 1.39770 1.41415 1.41985 1.42698 Alpha virt. eigenvalues -- 1.43106 1.43644 1.44153 1.44719 1.45830 Alpha virt. eigenvalues -- 1.46158 1.47071 1.47588 1.48689 1.48895 Alpha virt. eigenvalues -- 1.50120 1.50833 1.51027 1.51660 1.52314 Alpha virt. eigenvalues -- 1.53188 1.53989 1.54609 1.55459 1.56146 Alpha virt. eigenvalues -- 1.56330 1.57388 1.58034 1.58520 1.58741 Alpha virt. eigenvalues -- 1.59534 1.60827 1.61068 1.61573 1.61810 Alpha virt. eigenvalues -- 1.63059 1.63532 1.63995 1.64476 1.64971 Alpha virt. eigenvalues -- 1.65311 1.65489 1.66909 1.67804 1.68484 Alpha virt. eigenvalues -- 1.69252 1.69840 1.70352 1.70760 1.71918 Alpha virt. eigenvalues -- 1.73120 1.73357 1.74703 1.74996 1.75272 Alpha virt. eigenvalues -- 1.76788 1.77205 1.77941 1.78788 1.80282 Alpha virt. eigenvalues -- 1.80795 1.81617 1.82832 1.83193 1.83927 Alpha virt. eigenvalues -- 1.84429 1.85707 1.86474 1.87241 1.87362 Alpha virt. eigenvalues -- 1.87658 1.90830 1.91058 1.91889 1.92987 Alpha virt. eigenvalues -- 1.93230 1.93834 1.95063 1.95580 1.96394 Alpha virt. eigenvalues -- 1.97361 1.98389 1.98774 1.99556 2.01492 Alpha virt. eigenvalues -- 2.02514 2.03875 2.04432 2.05110 2.05750 Alpha virt. eigenvalues -- 2.06172 2.07687 2.09712 2.09827 2.10837 Alpha virt. eigenvalues -- 2.12064 2.12611 2.14211 2.14459 2.14639 Alpha virt. eigenvalues -- 2.16282 2.17299 2.17883 2.18934 2.19507 Alpha virt. eigenvalues -- 2.20456 2.22651 2.23414 2.24347 2.25790 Alpha virt. eigenvalues -- 2.27028 2.27662 2.29080 2.29926 2.30930 Alpha virt. eigenvalues -- 2.32868 2.33586 2.35185 2.36030 2.37838 Alpha virt. eigenvalues -- 2.39228 2.40159 2.40843 2.43651 2.44371 Alpha virt. eigenvalues -- 2.45035 2.47241 2.47850 2.49267 2.49555 Alpha virt. eigenvalues -- 2.50306 2.52359 2.52728 2.53655 2.57254 Alpha virt. eigenvalues -- 2.58836 2.59159 2.61113 2.64781 2.66562 Alpha virt. eigenvalues -- 2.67542 2.69002 2.69583 2.71560 2.73425 Alpha virt. eigenvalues -- 2.74930 2.75677 2.77877 2.79443 2.82773 Alpha virt. eigenvalues -- 2.84506 2.86589 2.88325 2.88632 2.93139 Alpha virt. eigenvalues -- 2.94691 2.96367 2.98909 2.99126 3.01149 Alpha virt. eigenvalues -- 3.03449 3.04643 3.07975 3.09332 3.10438 Alpha virt. eigenvalues -- 3.14101 3.14765 3.16212 3.18067 3.19144 Alpha virt. eigenvalues -- 3.19775 3.22814 3.26190 3.28491 3.29674 Alpha virt. eigenvalues -- 3.31688 3.32328 3.34060 3.36262 3.36710 Alpha virt. eigenvalues -- 3.37821 3.38845 3.41145 3.42731 3.43797 Alpha virt. eigenvalues -- 3.44146 3.44789 3.45734 3.45973 3.48035 Alpha virt. eigenvalues -- 3.49038 3.50047 3.50914 3.52525 3.54655 Alpha virt. eigenvalues -- 3.56354 3.57198 3.57434 3.58488 3.59547 Alpha virt. eigenvalues -- 3.60030 3.61448 3.61673 3.62075 3.62662 Alpha virt. eigenvalues -- 3.65119 3.66680 3.67625 3.67921 3.69439 Alpha virt. eigenvalues -- 3.70630 3.71271 3.72507 3.73028 3.74586 Alpha virt. eigenvalues -- 3.75600 3.76169 3.76532 3.78314 3.79043 Alpha virt. eigenvalues -- 3.80966 3.81578 3.83098 3.83687 3.84864 Alpha virt. eigenvalues -- 3.85714 3.87265 3.88075 3.88792 3.89063 Alpha virt. eigenvalues -- 3.90931 3.92770 3.93518 3.95486 3.97293 Alpha virt. eigenvalues -- 3.98509 3.98938 3.99907 4.01045 4.02169 Alpha virt. eigenvalues -- 4.02839 4.04084 4.04579 4.05009 4.07067 Alpha virt. eigenvalues -- 4.08868 4.10256 4.10548 4.12048 4.12831 Alpha virt. eigenvalues -- 4.14126 4.15428 4.15877 4.18114 4.20282 Alpha virt. eigenvalues -- 4.20509 4.21780 4.22681 4.24608 4.25194 Alpha virt. eigenvalues -- 4.26703 4.28107 4.29418 4.30101 4.31295 Alpha virt. eigenvalues -- 4.32735 4.33684 4.34444 4.36496 4.38276 Alpha virt. eigenvalues -- 4.40062 4.41883 4.43288 4.43827 4.44710 Alpha virt. eigenvalues -- 4.45917 4.46997 4.48287 4.50126 4.51209 Alpha virt. eigenvalues -- 4.53590 4.54101 4.55875 4.56880 4.57675 Alpha virt. eigenvalues -- 4.59162 4.60068 4.61079 4.62152 4.62769 Alpha virt. eigenvalues -- 4.63110 4.65781 4.67014 4.68300 4.69002 Alpha virt. eigenvalues -- 4.70018 4.72969 4.73380 4.73969 4.77663 Alpha virt. eigenvalues -- 4.78953 4.81410 4.82008 4.82504 4.83612 Alpha virt. eigenvalues -- 4.85003 4.88269 4.89845 4.90514 4.91992 Alpha virt. eigenvalues -- 4.92993 4.97235 4.99186 4.99549 5.02135 Alpha virt. eigenvalues -- 5.02988 5.04273 5.06322 5.06595 5.09004 Alpha virt. eigenvalues -- 5.10183 5.11959 5.13251 5.14374 5.15719 Alpha virt. eigenvalues -- 5.16256 5.18912 5.19999 5.20442 5.21122 Alpha virt. eigenvalues -- 5.22144 5.23923 5.26156 5.26537 5.28392 Alpha virt. eigenvalues -- 5.29201 5.31163 5.32793 5.33984 5.34664 Alpha virt. eigenvalues -- 5.36415 5.37263 5.37903 5.40659 5.42764 Alpha virt. eigenvalues -- 5.43681 5.46672 5.49348 5.50440 5.52175 Alpha virt. eigenvalues -- 5.53703 5.56835 5.57423 5.58385 5.61403 Alpha virt. eigenvalues -- 5.64823 5.65279 5.69995 5.70830 5.78075 Alpha virt. eigenvalues -- 5.81374 5.82456 5.84674 5.87609 5.89216 Alpha virt. eigenvalues -- 5.91980 5.92672 5.95146 5.96492 6.01154 Alpha virt. eigenvalues -- 6.02809 6.03847 6.06196 6.08720 6.10467 Alpha virt. eigenvalues -- 6.13576 6.24394 6.32942 6.34511 6.38251 Alpha virt. eigenvalues -- 6.44384 6.47539 6.51449 6.53034 6.54875 Alpha virt. eigenvalues -- 6.59884 6.63560 6.64006 6.66198 6.69815 Alpha virt. eigenvalues -- 6.70723 6.72155 6.74145 6.75507 6.78975 Alpha virt. eigenvalues -- 6.83158 6.87468 6.92170 6.95192 6.97002 Alpha virt. eigenvalues -- 7.01758 7.01968 7.06151 7.10625 7.14099 Alpha virt. eigenvalues -- 7.14614 7.18170 7.20464 7.32763 7.34018 Alpha virt. eigenvalues -- 7.35257 7.42318 7.43819 7.55615 7.66448 Alpha virt. eigenvalues -- 7.70673 7.81279 7.87400 7.98231 8.22496 Alpha virt. eigenvalues -- 8.28454 8.42994 15.55410 15.88546 15.99626 Alpha virt. eigenvalues -- 16.54029 17.33344 17.61835 18.02472 19.09643 Alpha virt. eigenvalues -- 19.81622 Beta occ. eigenvalues -- -19.32479 -19.32088 -19.25725 -10.35890 -10.31448 Beta occ. eigenvalues -- -10.29458 -10.28453 -10.27456 -10.27179 -1.24753 Beta occ. eigenvalues -- -1.13412 -1.03219 -0.89929 -0.84703 -0.80026 Beta occ. eigenvalues -- -0.79596 -0.68447 -0.66427 -0.62225 -0.59667 Beta occ. eigenvalues -- -0.57296 -0.56337 -0.52441 -0.51637 -0.50358 Beta occ. eigenvalues -- -0.48924 -0.47994 -0.47822 -0.46730 -0.45836 Beta occ. eigenvalues -- -0.44652 -0.43283 -0.41391 -0.40376 -0.39376 Beta occ. eigenvalues -- -0.36441 Beta virt. eigenvalues -- 0.02537 0.03399 0.04041 0.04103 0.04914 Beta virt. eigenvalues -- 0.05484 0.05779 0.06181 0.06359 0.06806 Beta virt. eigenvalues -- 0.07629 0.08121 0.08292 0.08761 0.09400 Beta virt. eigenvalues -- 0.10506 0.11227 0.11744 0.12185 0.12277 Beta virt. eigenvalues -- 0.12687 0.13074 0.13780 0.14159 0.14454 Beta virt. eigenvalues -- 0.14708 0.14883 0.15292 0.15712 0.16365 Beta virt. eigenvalues -- 0.16874 0.17302 0.17613 0.17892 0.18706 Beta virt. eigenvalues -- 0.18942 0.19938 0.20274 0.20643 0.21392 Beta virt. eigenvalues -- 0.21846 0.22234 0.22680 0.23466 0.24019 Beta virt. eigenvalues -- 0.24467 0.24934 0.25025 0.25824 0.26138 Beta virt. eigenvalues -- 0.26831 0.27319 0.27460 0.27956 0.28428 Beta virt. eigenvalues -- 0.28988 0.29555 0.30623 0.31071 0.31382 Beta virt. eigenvalues -- 0.31666 0.31895 0.32646 0.33122 0.34432 Beta virt. eigenvalues -- 0.34639 0.35054 0.35392 0.35550 0.35982 Beta virt. eigenvalues -- 0.36192 0.36318 0.36855 0.37370 0.37526 Beta virt. eigenvalues -- 0.38028 0.38450 0.38605 0.39076 0.39433 Beta virt. eigenvalues -- 0.40167 0.40745 0.41189 0.41815 0.42265 Beta virt. eigenvalues -- 0.42442 0.42731 0.42962 0.43770 0.44077 Beta virt. eigenvalues -- 0.44832 0.45147 0.45983 0.46382 0.46716 Beta virt. eigenvalues -- 0.47014 0.47430 0.47527 0.48050 0.48123 Beta virt. eigenvalues -- 0.48661 0.48799 0.49324 0.50245 0.50404 Beta virt. eigenvalues -- 0.50863 0.51207 0.51885 0.52180 0.52347 Beta virt. eigenvalues -- 0.53281 0.53824 0.54031 0.54903 0.55777 Beta virt. eigenvalues -- 0.56245 0.56719 0.57161 0.57688 0.58356 Beta virt. eigenvalues -- 0.59133 0.59558 0.60420 0.60700 0.60863 Beta virt. eigenvalues -- 0.61653 0.61976 0.63024 0.63403 0.63856 Beta virt. eigenvalues -- 0.64426 0.65704 0.67063 0.67603 0.68289 Beta virt. eigenvalues -- 0.68403 0.69001 0.69229 0.69899 0.70967 Beta virt. eigenvalues -- 0.71329 0.72495 0.73288 0.73849 0.74143 Beta virt. eigenvalues -- 0.75135 0.75961 0.76058 0.76515 0.76857 Beta virt. eigenvalues -- 0.78329 0.79052 0.79324 0.80126 0.80597 Beta virt. eigenvalues -- 0.81007 0.81367 0.82106 0.82816 0.83750 Beta virt. eigenvalues -- 0.84197 0.84722 0.85291 0.85330 0.86042 Beta virt. eigenvalues -- 0.86370 0.86822 0.87675 0.88538 0.89285 Beta virt. eigenvalues -- 0.90021 0.90284 0.90498 0.91361 0.91865 Beta virt. eigenvalues -- 0.93159 0.93266 0.93749 0.94207 0.94743 Beta virt. eigenvalues -- 0.95352 0.96190 0.96882 0.97506 0.97874 Beta virt. eigenvalues -- 0.98717 0.99449 0.99648 1.00195 1.00596 Beta virt. eigenvalues -- 1.00934 1.01376 1.01621 1.02753 1.03408 Beta virt. eigenvalues -- 1.04029 1.04373 1.04722 1.05193 1.06595 Beta virt. eigenvalues -- 1.07279 1.07842 1.08108 1.09476 1.09544 Beta virt. eigenvalues -- 1.10030 1.10744 1.11931 1.12473 1.12981 Beta virt. eigenvalues -- 1.13729 1.14267 1.15260 1.16233 1.16363 Beta virt. eigenvalues -- 1.16861 1.17439 1.17648 1.18581 1.19637 Beta virt. eigenvalues -- 1.20359 1.21136 1.21973 1.22463 1.23559 Beta virt. eigenvalues -- 1.24163 1.24600 1.24784 1.26695 1.27297 Beta virt. eigenvalues -- 1.28171 1.28470 1.28971 1.29463 1.30847 Beta virt. eigenvalues -- 1.31440 1.31945 1.33302 1.33722 1.33921 Beta virt. eigenvalues -- 1.35086 1.35465 1.35779 1.37100 1.38062 Beta virt. eigenvalues -- 1.38591 1.39174 1.40015 1.41534 1.42071 Beta virt. eigenvalues -- 1.42782 1.43148 1.43743 1.44338 1.44779 Beta virt. eigenvalues -- 1.45891 1.46231 1.47190 1.47666 1.48816 Beta virt. eigenvalues -- 1.48959 1.50357 1.50940 1.51067 1.51762 Beta virt. eigenvalues -- 1.52412 1.53185 1.54109 1.54729 1.55633 Beta virt. eigenvalues -- 1.56212 1.56422 1.57429 1.58136 1.58562 Beta virt. eigenvalues -- 1.58932 1.59763 1.60893 1.61141 1.61647 Beta virt. eigenvalues -- 1.61917 1.63112 1.63667 1.64165 1.64619 Beta virt. eigenvalues -- 1.65098 1.65501 1.65630 1.67045 1.67976 Beta virt. eigenvalues -- 1.68588 1.69325 1.69944 1.70457 1.70994 Beta virt. eigenvalues -- 1.72338 1.73171 1.73657 1.74818 1.75350 Beta virt. eigenvalues -- 1.75631 1.76876 1.77253 1.78079 1.78902 Beta virt. eigenvalues -- 1.80398 1.80861 1.81710 1.82935 1.83264 Beta virt. eigenvalues -- 1.83996 1.84494 1.85821 1.86540 1.87281 Beta virt. eigenvalues -- 1.87496 1.87779 1.90884 1.91198 1.92002 Beta virt. eigenvalues -- 1.93102 1.93267 1.93872 1.95345 1.95703 Beta virt. eigenvalues -- 1.96541 1.97532 1.98505 1.98938 1.99851 Beta virt. eigenvalues -- 2.01668 2.02685 2.03962 2.04563 2.05212 Beta virt. eigenvalues -- 2.05832 2.06278 2.07988 2.09817 2.09883 Beta virt. eigenvalues -- 2.10948 2.12224 2.12680 2.14294 2.14547 Beta virt. eigenvalues -- 2.14671 2.16418 2.17388 2.17946 2.19003 Beta virt. eigenvalues -- 2.19544 2.20568 2.22853 2.23497 2.24505 Beta virt. eigenvalues -- 2.25949 2.27155 2.27763 2.29144 2.30207 Beta virt. eigenvalues -- 2.31175 2.33031 2.33746 2.35263 2.36370 Beta virt. eigenvalues -- 2.38052 2.39356 2.40215 2.40916 2.43818 Beta virt. eigenvalues -- 2.44558 2.45087 2.47466 2.48199 2.49410 Beta virt. eigenvalues -- 2.49801 2.50727 2.52523 2.52838 2.53926 Beta virt. eigenvalues -- 2.57530 2.58929 2.59434 2.61241 2.64880 Beta virt. eigenvalues -- 2.66784 2.67816 2.69163 2.69868 2.71682 Beta virt. eigenvalues -- 2.73566 2.75222 2.75842 2.78096 2.79564 Beta virt. eigenvalues -- 2.83063 2.84677 2.86722 2.88602 2.89115 Beta virt. eigenvalues -- 2.93425 2.94958 2.96672 2.99045 2.99531 Beta virt. eigenvalues -- 3.01335 3.03792 3.04777 3.08359 3.09847 Beta virt. eigenvalues -- 3.10693 3.14313 3.15214 3.16481 3.18954 Beta virt. eigenvalues -- 3.19709 3.20593 3.23045 3.26727 3.28981 Beta virt. eigenvalues -- 3.30269 3.31996 3.32446 3.34352 3.36562 Beta virt. eigenvalues -- 3.36955 3.38066 3.39053 3.41584 3.43124 Beta virt. eigenvalues -- 3.44287 3.44431 3.45027 3.45919 3.46700 Beta virt. eigenvalues -- 3.48405 3.49257 3.50390 3.51327 3.52721 Beta virt. eigenvalues -- 3.55057 3.56477 3.57310 3.57562 3.58844 Beta virt. eigenvalues -- 3.60068 3.60355 3.61891 3.62025 3.62260 Beta virt. eigenvalues -- 3.63252 3.65534 3.67067 3.67847 3.68117 Beta virt. eigenvalues -- 3.69585 3.70783 3.71641 3.73283 3.73523 Beta virt. eigenvalues -- 3.74888 3.76036 3.76780 3.77447 3.78581 Beta virt. eigenvalues -- 3.79855 3.81897 3.82018 3.83520 3.83928 Beta virt. eigenvalues -- 3.85367 3.86110 3.87454 3.88511 3.88940 Beta virt. eigenvalues -- 3.89422 3.91423 3.93051 3.94023 3.96052 Beta virt. eigenvalues -- 3.97378 3.98734 3.99385 4.00603 4.01276 Beta virt. eigenvalues -- 4.02553 4.03555 4.04411 4.04919 4.05271 Beta virt. eigenvalues -- 4.07232 4.09194 4.10666 4.10850 4.12550 Beta virt. eigenvalues -- 4.13042 4.14287 4.15791 4.16111 4.18367 Beta virt. eigenvalues -- 4.20454 4.20718 4.21890 4.22991 4.24895 Beta virt. eigenvalues -- 4.25580 4.26806 4.28346 4.29693 4.30776 Beta virt. eigenvalues -- 4.31598 4.32870 4.33971 4.34673 4.36788 Beta virt. eigenvalues -- 4.38592 4.40345 4.42304 4.43531 4.44007 Beta virt. eigenvalues -- 4.44969 4.46204 4.47348 4.48771 4.50404 Beta virt. eigenvalues -- 4.51539 4.53792 4.54357 4.56135 4.57165 Beta virt. eigenvalues -- 4.57887 4.59325 4.60374 4.61294 4.62268 Beta virt. eigenvalues -- 4.62986 4.63330 4.65988 4.67401 4.68506 Beta virt. eigenvalues -- 4.69143 4.70234 4.73204 4.73605 4.74184 Beta virt. eigenvalues -- 4.77848 4.79080 4.81606 4.82158 4.82813 Beta virt. eigenvalues -- 4.83863 4.85233 4.88452 4.90021 4.90656 Beta virt. eigenvalues -- 4.92200 4.93195 4.97396 4.99364 4.99750 Beta virt. eigenvalues -- 5.02425 5.03159 5.04500 5.06536 5.06714 Beta virt. eigenvalues -- 5.09224 5.10418 5.12047 5.13452 5.14582 Beta virt. eigenvalues -- 5.15900 5.16524 5.19122 5.20239 5.20580 Beta virt. eigenvalues -- 5.21310 5.22372 5.24079 5.26383 5.26753 Beta virt. eigenvalues -- 5.28636 5.29486 5.31464 5.32893 5.34072 Beta virt. eigenvalues -- 5.34836 5.36578 5.37462 5.38135 5.40875 Beta virt. eigenvalues -- 5.43001 5.43811 5.46821 5.49554 5.50565 Beta virt. eigenvalues -- 5.52365 5.53886 5.56970 5.57622 5.58643 Beta virt. eigenvalues -- 5.61696 5.64937 5.65399 5.70147 5.70942 Beta virt. eigenvalues -- 5.78422 5.81675 5.82654 5.84837 5.87728 Beta virt. eigenvalues -- 5.89299 5.92165 5.92795 5.95234 5.96698 Beta virt. eigenvalues -- 6.01235 6.03062 6.03980 6.06519 6.08824 Beta virt. eigenvalues -- 6.10635 6.13634 6.24420 6.33088 6.34865 Beta virt. eigenvalues -- 6.38461 6.44498 6.47605 6.51490 6.53206 Beta virt. eigenvalues -- 6.54984 6.59974 6.63729 6.64256 6.66422 Beta virt. eigenvalues -- 6.70352 6.70938 6.72276 6.74396 6.75828 Beta virt. eigenvalues -- 6.79262 6.83186 6.87545 6.92240 6.95262 Beta virt. eigenvalues -- 6.97125 7.02183 7.02342 7.06366 7.11053 Beta virt. eigenvalues -- 7.14194 7.15229 7.18519 7.20645 7.33094 Beta virt. eigenvalues -- 7.34885 7.36135 7.42373 7.43928 7.55649 Beta virt. eigenvalues -- 7.66474 7.70942 7.81389 7.87428 7.98582 Beta virt. eigenvalues -- 8.22708 8.28575 8.42998 15.55446 15.88825 Beta virt. eigenvalues -- 16.00249 16.55282 17.33378 17.61913 18.02483 Beta virt. eigenvalues -- 19.09811 19.81810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.472473 0.454167 -0.003944 -0.034545 -0.029042 -0.064582 2 C 0.454167 7.117620 0.508704 0.419339 -0.532619 -0.054207 3 H -0.003944 0.508704 0.394015 -0.002492 -0.027688 -0.025290 4 H -0.034545 0.419339 -0.002492 0.414030 -0.086316 0.020124 5 C -0.029042 -0.532619 -0.027688 -0.086316 6.400734 -0.752860 6 C -0.064582 -0.054207 -0.025290 0.020124 -0.752860 6.774692 7 H -0.005950 -0.022882 -0.012741 -0.002352 -0.087967 0.472020 8 H -0.040155 -0.100939 -0.005530 0.000647 -0.160721 0.453771 9 C 0.013001 -0.074400 -0.006987 -0.004401 0.254670 -0.251193 10 C 0.000466 0.000667 0.001390 0.000844 0.000512 -0.016914 11 H 0.000239 -0.000797 -0.000023 0.000001 0.000668 -0.014377 12 H 0.000143 0.001026 -0.000113 0.000111 -0.004283 -0.018678 13 H -0.000016 0.001258 0.000263 0.000078 0.005325 0.002779 14 C 0.009105 -0.094966 -0.026788 -0.042727 -0.496916 -0.108570 15 H -0.002652 -0.031399 -0.001501 -0.003258 -0.010739 -0.007004 16 H -0.001622 0.027387 0.006368 -0.002266 -0.046229 -0.055415 17 H 0.001360 -0.056478 -0.011280 -0.012379 -0.037465 0.009004 18 O 0.034574 0.065808 -0.003268 -0.002100 -0.522680 0.115416 19 O -0.008734 -0.040501 -0.005074 -0.001203 -0.174672 0.044994 20 H 0.002981 0.018781 -0.001090 0.007105 -0.003381 -0.002940 21 O -0.001998 -0.000121 -0.000159 0.000726 0.001935 0.087754 22 H -0.000986 -0.013354 -0.000455 -0.000755 -0.028370 -0.056176 7 8 9 10 11 12 1 H -0.005950 -0.040155 0.013001 0.000466 0.000239 0.000143 2 C -0.022882 -0.100939 -0.074400 0.000667 -0.000797 0.001026 3 H -0.012741 -0.005530 -0.006987 0.001390 -0.000023 -0.000113 4 H -0.002352 0.000647 -0.004401 0.000844 0.000001 0.000111 5 C -0.087967 -0.160721 0.254670 0.000512 0.000668 -0.004283 6 C 0.472020 0.453771 -0.251193 -0.016914 -0.014377 -0.018678 7 H 0.488097 -0.060370 -0.038855 0.014022 -0.001275 0.005965 8 H -0.060370 0.644672 -0.119684 -0.029351 0.002321 -0.010214 9 C -0.038855 -0.119684 6.630132 -0.519418 -0.028252 -0.038926 10 C 0.014022 -0.029351 -0.519418 6.531297 0.426411 0.384750 11 H -0.001275 0.002321 -0.028252 0.426411 0.382858 -0.003309 12 H 0.005965 -0.010214 -0.038926 0.384750 -0.003309 0.402461 13 H -0.000731 -0.001777 -0.066830 0.405625 -0.005938 -0.013762 14 C 0.011297 0.039776 -0.004151 -0.025703 0.004023 0.000707 15 H -0.012889 0.013000 -0.009182 -0.001418 0.001640 -0.000238 16 H 0.000067 0.001550 -0.076651 0.000186 -0.000007 -0.000747 17 H 0.006726 0.002162 0.028017 -0.002877 -0.000012 0.000329 18 O -0.012332 0.020611 -0.042992 -0.010559 0.001050 0.000012 19 O 0.003541 0.002677 -0.011783 -0.000159 -0.000208 -0.000024 20 H 0.000056 -0.000644 0.001592 -0.000050 -0.000030 -0.000031 21 O 0.014761 -0.017777 -0.272141 -0.080056 -0.012737 0.022071 22 H -0.010125 0.032353 0.079107 -0.004261 0.004775 -0.006698 13 14 15 16 17 18 1 H -0.000016 0.009105 -0.002652 -0.001622 0.001360 0.034574 2 C 0.001258 -0.094966 -0.031399 0.027387 -0.056478 0.065808 3 H 0.000263 -0.026788 -0.001501 0.006368 -0.011280 -0.003268 4 H 0.000078 -0.042727 -0.003258 -0.002266 -0.012379 -0.002100 5 C 0.005325 -0.496916 -0.010739 -0.046229 -0.037465 -0.522680 6 C 0.002779 -0.108570 -0.007004 -0.055415 0.009004 0.115416 7 H -0.000731 0.011297 -0.012889 0.000067 0.006726 -0.012332 8 H -0.001777 0.039776 0.013000 0.001550 0.002162 0.020611 9 C -0.066830 -0.004151 -0.009182 -0.076651 0.028017 -0.042992 10 C 0.405625 -0.025703 -0.001418 0.000186 -0.002877 -0.010559 11 H -0.005938 0.004023 0.001640 -0.000007 -0.000012 0.001050 12 H -0.013762 0.000707 -0.000238 -0.000747 0.000329 0.000012 13 H 0.357892 -0.004185 -0.000934 0.000530 -0.000715 -0.001493 14 C -0.004185 6.699957 0.397027 0.404968 0.415358 0.116137 15 H -0.000934 0.397027 0.434530 -0.028965 -0.011598 -0.001086 16 H 0.000530 0.404968 -0.028965 0.523509 -0.064130 0.028129 17 H -0.000715 0.415358 -0.011598 -0.064130 0.463887 -0.006562 18 O -0.001493 0.116137 -0.001086 0.028129 -0.006562 8.968412 19 O -0.000002 0.024325 0.012401 -0.012339 0.000771 -0.220844 20 H 0.000041 -0.004579 -0.001601 -0.000520 0.001543 0.033061 21 O 0.007909 0.016129 -0.000373 -0.002603 0.001385 -0.035451 22 H -0.009311 0.013715 0.002699 0.009125 0.001142 0.017858 19 20 21 22 1 H -0.008734 0.002981 -0.001998 -0.000986 2 C -0.040501 0.018781 -0.000121 -0.013354 3 H -0.005074 -0.001090 -0.000159 -0.000455 4 H -0.001203 0.007105 0.000726 -0.000755 5 C -0.174672 -0.003381 0.001935 -0.028370 6 C 0.044994 -0.002940 0.087754 -0.056176 7 H 0.003541 0.000056 0.014761 -0.010125 8 H 0.002677 -0.000644 -0.017777 0.032353 9 C -0.011783 0.001592 -0.272141 0.079107 10 C -0.000159 -0.000050 -0.080056 -0.004261 11 H -0.000208 -0.000030 -0.012737 0.004775 12 H -0.000024 -0.000031 0.022071 -0.006698 13 H -0.000002 0.000041 0.007909 -0.009311 14 C 0.024325 -0.004579 0.016129 0.013715 15 H 0.012401 -0.001601 -0.000373 0.002699 16 H -0.012339 -0.000520 -0.002603 0.009125 17 H 0.000771 0.001543 0.001385 0.001142 18 O -0.220844 0.033061 -0.035451 0.017858 19 O 8.584902 0.169485 0.006677 0.005645 20 H 0.169485 0.616670 -0.000357 0.000280 21 O 0.006677 -0.000357 9.067631 0.010455 22 H 0.005645 0.000280 0.010455 0.733576 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.005243 -0.006295 -0.001774 0.006263 0.007045 0.000506 2 C -0.006295 0.052837 0.006687 -0.003302 -0.042212 0.004742 3 H -0.001774 0.006687 0.001507 0.000906 -0.008509 0.000812 4 H 0.006263 -0.003302 0.000906 -0.012345 0.003870 -0.000068 5 C 0.007045 -0.042212 -0.008509 0.003870 0.060960 -0.000462 6 C 0.000506 0.004742 0.000812 -0.000068 -0.000462 -0.081604 7 H -0.001628 0.009101 0.001205 0.001022 -0.013683 0.018523 8 H 0.004261 -0.015825 -0.001327 -0.001819 0.023916 -0.008903 9 C -0.001467 -0.027626 -0.003375 0.000833 0.002331 -0.012087 10 C 0.000482 0.003416 0.000544 -0.000314 -0.003682 0.025749 11 H -0.000001 0.000011 0.000004 -0.000018 -0.000346 0.006447 12 H -0.000047 -0.000856 -0.000084 -0.000016 0.001128 -0.001060 13 H 0.000087 0.000649 0.000069 -0.000016 0.000272 0.000919 14 C -0.002853 0.009641 0.001086 0.003861 -0.015644 0.018076 15 H -0.000064 0.002913 0.000220 -0.000025 -0.005212 0.004739 16 H 0.000016 0.008524 0.001238 -0.001430 -0.004332 0.004850 17 H 0.000048 -0.013903 -0.001658 0.002479 0.016156 -0.004394 18 O -0.001208 0.002758 0.000549 -0.000050 -0.004654 0.007158 19 O -0.000608 0.004291 0.000315 0.000456 -0.003790 0.000784 20 H 0.000156 -0.001424 -0.000038 -0.000290 0.000717 0.000255 21 O 0.000140 0.001609 0.000113 -0.000034 0.000633 0.008626 22 H 0.000159 -0.000892 -0.000168 0.000073 0.000087 0.014482 7 8 9 10 11 12 1 H -0.001628 0.004261 -0.001467 0.000482 -0.000001 -0.000047 2 C 0.009101 -0.015825 -0.027626 0.003416 0.000011 -0.000856 3 H 0.001205 -0.001327 -0.003375 0.000544 0.000004 -0.000084 4 H 0.001022 -0.001819 0.000833 -0.000314 -0.000018 -0.000016 5 C -0.013683 0.023916 0.002331 -0.003682 -0.000346 0.001128 6 C 0.018523 -0.008903 -0.012087 0.025749 0.006447 -0.001060 7 H 0.002337 0.005907 -0.029476 0.002158 0.000479 -0.000739 8 H 0.005907 -0.010306 0.048095 0.000089 0.000865 0.000346 9 C -0.029476 0.048095 1.276164 -0.111602 -0.017501 0.008852 10 C 0.002158 0.000089 -0.111602 -0.031696 0.001466 0.004566 11 H 0.000479 0.000865 -0.017501 0.001466 -0.000822 0.001564 12 H -0.000739 0.000346 0.008852 0.004566 0.001564 0.028358 13 H 0.001055 -0.001375 -0.022039 0.012702 0.000971 -0.005426 14 C 0.000045 0.002595 -0.023602 0.001526 -0.000331 -0.000519 15 H 0.001554 -0.000171 -0.015373 0.000839 -0.000118 0.000060 16 H 0.003200 -0.002373 -0.039125 0.003651 0.000030 -0.000723 17 H -0.002344 0.001621 0.023841 -0.001667 0.000021 0.000153 18 O 0.000497 0.000870 -0.017364 0.001315 -0.000090 -0.000449 19 O 0.000099 -0.000545 -0.002300 0.000135 -0.000010 -0.000053 20 H -0.000038 0.000094 0.000511 -0.000071 0.000003 0.000015 21 O 0.002130 -0.006692 -0.130036 0.015037 0.001502 0.001872 22 H 0.000107 0.001514 -0.026782 0.000989 -0.000281 0.000394 13 14 15 16 17 18 1 H 0.000087 -0.002853 -0.000064 0.000016 0.000048 -0.001208 2 C 0.000649 0.009641 0.002913 0.008524 -0.013903 0.002758 3 H 0.000069 0.001086 0.000220 0.001238 -0.001658 0.000549 4 H -0.000016 0.003861 -0.000025 -0.001430 0.002479 -0.000050 5 C 0.000272 -0.015644 -0.005212 -0.004332 0.016156 -0.004654 6 C 0.000919 0.018076 0.004739 0.004850 -0.004394 0.007158 7 H 0.001055 0.000045 0.001554 0.003200 -0.002344 0.000497 8 H -0.001375 0.002595 -0.000171 -0.002373 0.001621 0.000870 9 C -0.022039 -0.023602 -0.015373 -0.039125 0.023841 -0.017364 10 C 0.012702 0.001526 0.000839 0.003651 -0.001667 0.001315 11 H 0.000971 -0.000331 -0.000118 0.000030 0.000021 -0.000090 12 H -0.005426 -0.000519 0.000060 -0.000723 0.000153 -0.000449 13 H 0.017409 0.000927 -0.000066 0.001117 -0.000155 0.000453 14 C 0.000927 0.027236 0.003292 0.009393 -0.016116 -0.000012 15 H -0.000066 0.003292 0.002489 0.003037 -0.004943 0.000906 16 H 0.001117 0.009393 0.003037 0.007798 -0.012717 0.000541 17 H -0.000155 -0.016116 -0.004943 -0.012717 0.020748 -0.000615 18 O 0.000453 -0.000012 0.000906 0.000541 -0.000615 0.001488 19 O 0.000040 0.000310 -0.000115 0.001408 -0.002137 0.000384 20 H -0.000015 -0.000037 0.000004 -0.000352 0.000571 0.000250 21 O 0.001538 0.000886 0.000860 0.005847 -0.002675 0.000224 22 H 0.000336 -0.001663 -0.000386 -0.000190 0.000336 -0.000899 19 20 21 22 1 H -0.000608 0.000156 0.000140 0.000159 2 C 0.004291 -0.001424 0.001609 -0.000892 3 H 0.000315 -0.000038 0.000113 -0.000168 4 H 0.000456 -0.000290 -0.000034 0.000073 5 C -0.003790 0.000717 0.000633 0.000087 6 C 0.000784 0.000255 0.008626 0.014482 7 H 0.000099 -0.000038 0.002130 0.000107 8 H -0.000545 0.000094 -0.006692 0.001514 9 C -0.002300 0.000511 -0.130036 -0.026782 10 C 0.000135 -0.000071 0.015037 0.000989 11 H -0.000010 0.000003 0.001502 -0.000281 12 H -0.000053 0.000015 0.001872 0.000394 13 H 0.000040 -0.000015 0.001538 0.000336 14 C 0.000310 -0.000037 0.000886 -0.001663 15 H -0.000115 0.000004 0.000860 -0.000386 16 H 0.001408 -0.000352 0.005847 -0.000190 17 H -0.002137 0.000571 -0.002675 0.000336 18 O 0.000384 0.000250 0.000224 -0.000899 19 O 0.001666 -0.000422 0.000187 -0.000263 20 H -0.000422 0.000263 0.000015 0.000114 21 O 0.000187 0.000015 0.204475 0.013917 22 H -0.000263 0.000114 0.013917 -0.021257 Mulliken charges and spin densities: 1 2 1 H 0.205716 -0.002025 2 C -1.592093 -0.005156 3 H 0.223685 -0.001677 4 H 0.331790 0.000038 5 C 2.338104 0.014588 6 C -0.552347 0.008090 7 H 0.251917 0.001511 8 H 0.333622 0.040837 9 C 0.559328 0.880871 10 C -1.075402 -0.074366 11 H 0.242977 -0.006155 12 H 0.279448 0.037336 13 H 0.323996 0.009450 14 C -1.343938 0.018096 15 H 0.263541 -0.005559 16 H 0.289678 -0.010593 17 H 0.271813 0.002651 18 O -0.541699 -0.007950 19 O -0.379872 -0.000168 20 H 0.163629 0.000281 21 O -0.813657 0.120171 22 H 0.219764 -0.020272 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.830902 -0.008820 5 C 2.338104 0.014588 6 C 0.033192 0.050438 9 C 0.559328 0.880871 10 C -0.228980 -0.033735 14 C -0.518907 0.004595 18 O -0.541699 -0.007950 19 O -0.216242 0.000114 21 O -0.593893 0.099899 APT charges: 1 1 H -0.006207 2 C -0.034396 3 H 0.009121 4 H -0.001950 5 C 0.459126 6 C 0.058595 7 H 0.000988 8 H -0.061860 9 C 0.322842 10 C 0.082802 11 H 0.000481 12 H -0.059438 13 H -0.008394 14 C -0.042669 15 H 0.007556 16 H 0.013412 17 H 0.008428 18 O -0.363718 19 O -0.313126 20 H 0.244061 21 O -0.664952 22 H 0.349299 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.033432 5 C 0.459126 6 C -0.002277 9 C 0.322842 10 C 0.015450 14 C -0.013273 18 O -0.363718 19 O -0.069065 21 O -0.315653 Electronic spatial extent (au): = 1405.9180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0806 Y= -2.3131 Z= -0.9643 Tot= 3.2572 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.6709 YY= -57.4939 ZZ= -56.0148 XY= 3.3938 XZ= -3.1066 YZ= -1.3871 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0556 YY= -1.7674 ZZ= -0.2882 XY= 3.3938 XZ= -3.1066 YZ= -1.3871 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.4205 YYY= 7.5755 ZZZ= -3.9438 XYY= 8.4581 XXY= 3.3179 XXZ= -9.9702 XZZ= 6.7411 YZZ= 5.7495 YYZ= -1.6471 XYZ= -5.3706 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1103.7950 YYYY= -403.6784 ZZZZ= -245.1235 XXXY= 42.8542 XXXZ= -38.6166 YYYX= 20.0513 YYYZ= -10.8091 ZZZX= -4.0434 ZZZY= -1.2543 XXYY= -274.2035 XXZZ= -228.9408 YYZZ= -110.1670 XXYZ= -14.7636 YYXZ= -9.7854 ZZXY= 6.2776 N-N= 5.087169102876D+02 E-N=-2.097905191973D+03 KE= 4.593149780119D+02 Exact polarizability: 105.947 2.179 87.113 -0.233 0.780 81.890 Approx polarizability: 100.275 3.732 95.332 0.531 0.310 90.050 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.02243 -0.00800 -0.00748 2 C(13) -0.00131 -1.47795 -0.52737 -0.49299 3 H(1) 0.00005 0.20306 0.07246 0.06773 4 H(1) -0.00005 -0.22980 -0.08200 -0.07665 5 C(13) 0.01974 22.19663 7.92031 7.40400 6 C(13) -0.00998 -11.22402 -4.00501 -3.74393 7 H(1) 0.00095 4.23967 1.51282 1.41420 8 H(1) 0.01924 85.98494 30.68157 28.68149 9 C(13) 0.10369 116.56701 41.59401 38.88257 10 C(13) -0.01226 -13.78753 -4.91973 -4.59902 11 H(1) 0.00322 14.41289 5.14288 4.80762 12 H(1) 0.02349 105.01784 37.47298 35.03018 13 H(1) 0.00707 31.59344 11.27332 10.53844 14 C(13) 0.00292 3.28299 1.17145 1.09509 15 H(1) -0.00001 -0.05963 -0.02128 -0.01989 16 H(1) 0.00043 1.93825 0.69161 0.64653 17 H(1) 0.00015 0.66352 0.23676 0.22133 18 O(17) -0.00113 0.68277 0.24363 0.22775 19 O(17) 0.00086 -0.52125 -0.18599 -0.17387 20 H(1) 0.00001 0.04908 0.01751 0.01637 21 O(17) 0.01912 -11.59025 -4.13569 -3.86609 22 H(1) -0.00181 -8.08997 -2.88670 -2.69852 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002621 -0.001666 -0.000955 2 Atom 0.002506 -0.002186 -0.000320 3 Atom 0.001260 0.000369 -0.001629 4 Atom 0.002388 -0.001257 -0.001131 5 Atom 0.031275 -0.015498 -0.015777 6 Atom 0.018744 -0.005588 -0.013156 7 Atom -0.005708 0.011702 -0.005994 8 Atom 0.000517 -0.004123 0.003606 9 Atom -0.448047 -0.518227 0.966275 10 Atom 0.020602 -0.008809 -0.011793 11 Atom 0.004776 0.003222 -0.007997 12 Atom 0.009158 -0.006196 -0.002962 13 Atom 0.016962 -0.009151 -0.007811 14 Atom 0.009483 -0.005902 -0.003581 15 Atom 0.001704 -0.000112 -0.001592 16 Atom 0.007687 -0.008598 0.000910 17 Atom 0.003493 -0.002647 -0.000846 18 Atom 0.005711 -0.007186 0.001475 19 Atom 0.002737 0.000153 -0.002891 20 Atom 0.002102 -0.000997 -0.001105 21 Atom -0.307549 -0.365222 0.672771 22 Atom 0.020416 -0.008674 -0.011742 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002020 -0.001492 0.000777 2 Atom -0.002128 -0.001415 0.000599 3 Atom -0.002752 -0.000370 0.000404 4 Atom -0.001169 -0.000322 0.000213 5 Atom 0.004568 0.005087 0.002622 6 Atom -0.018377 -0.017333 0.009100 7 Atom -0.011635 -0.002457 0.006468 8 Atom -0.006253 -0.008566 0.005615 9 Atom -0.022875 0.316053 -0.103229 10 Atom 0.008606 0.005422 0.001708 11 Atom 0.014464 -0.001301 -0.000848 12 Atom 0.004640 0.006916 0.001486 13 Atom -0.001547 -0.005643 -0.000688 14 Atom -0.006912 0.001124 0.001544 15 Atom -0.004580 0.004047 -0.003250 16 Atom -0.000452 0.012436 0.001398 17 Atom -0.000659 0.002751 0.000048 18 Atom 0.003601 -0.001980 0.000268 19 Atom 0.003103 -0.000448 -0.000208 20 Atom 0.000985 -0.000684 -0.000163 21 Atom -0.013400 0.177022 -0.116391 22 Atom 0.022861 -0.009936 -0.008356 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0025 -1.331 -0.475 -0.444 0.3222 0.9333 -0.1586 1 H(1) Bbb -0.0015 -0.797 -0.284 -0.266 0.3562 0.0357 0.9337 Bcc 0.0040 2.129 0.760 0.710 0.8771 -0.3573 -0.3209 Baa -0.0030 -0.404 -0.144 -0.135 0.3551 0.9346 -0.0214 2 C(13) Bbb -0.0009 -0.118 -0.042 -0.039 0.3277 -0.1030 0.9391 Bcc 0.0039 0.522 0.186 0.174 0.8755 -0.3405 -0.3429 Baa -0.0020 -1.061 -0.379 -0.354 0.6167 0.7570 -0.2159 3 H(1) Bbb -0.0017 -0.891 -0.318 -0.297 0.2169 0.1002 0.9710 Bcc 0.0037 1.952 0.696 0.651 0.7567 -0.6457 -0.1024 Baa -0.0016 -0.868 -0.310 -0.290 0.2541 0.9376 -0.2373 4 H(1) Bbb -0.0011 -0.607 -0.217 -0.203 0.1555 0.2026 0.9668 Bcc 0.0028 1.476 0.527 0.492 0.9546 -0.2825 -0.0944 Baa -0.0183 -2.452 -0.875 -0.818 -0.0135 -0.6752 0.7375 5 C(13) Bbb -0.0140 -1.883 -0.672 -0.628 -0.1485 0.7307 0.6663 Bcc 0.0323 4.335 1.547 1.446 0.9888 0.1005 0.1101 Baa -0.0209 -2.805 -1.001 -0.936 0.3388 -0.1458 0.9295 6 C(13) Bbb -0.0155 -2.074 -0.740 -0.692 0.4616 0.8866 -0.0292 Bcc 0.0364 4.879 1.741 1.627 0.8198 -0.4390 -0.3677 Baa -0.0117 -6.218 -2.219 -2.074 0.8623 0.4768 -0.1706 7 H(1) Bbb -0.0077 -4.130 -1.474 -1.378 0.2725 -0.1530 0.9499 Bcc 0.0194 10.348 3.693 3.452 -0.4268 0.8656 0.2618 Baa -0.0085 -4.530 -1.617 -1.511 0.6106 0.7892 0.0660 8 H(1) Bbb -0.0060 -3.204 -1.143 -1.069 0.5137 -0.4581 0.7255 Bcc 0.0145 7.734 2.760 2.580 -0.6028 0.4090 0.6851 Baa -0.5255 -70.513 -25.161 -23.521 0.0955 0.9942 0.0486 9 C(13) Bbb -0.5154 -69.161 -24.678 -23.069 0.9734 -0.0831 -0.2134 Bcc 1.0409 139.673 49.839 46.590 0.2082 -0.0677 0.9758 Baa -0.0127 -1.708 -0.610 -0.570 -0.1133 -0.1773 0.9776 10 C(13) Bbb -0.0111 -1.491 -0.532 -0.497 -0.2815 0.9494 0.1395 Bcc 0.0238 3.199 1.142 1.067 0.9529 0.2594 0.1574 Baa -0.0105 -5.612 -2.003 -1.872 -0.6878 0.7170 -0.1137 11 H(1) Bbb -0.0081 -4.297 -1.533 -1.433 -0.0369 0.1219 0.9919 Bcc 0.0186 9.909 3.536 3.305 0.7250 0.6863 -0.0574 Baa -0.0076 -4.048 -1.444 -1.350 -0.3445 0.9121 0.2223 12 H(1) Bbb -0.0059 -3.147 -1.123 -1.050 -0.3069 -0.3332 0.8915 Bcc 0.0135 7.195 2.567 2.400 0.8872 0.2390 0.3947 Baa -0.0101 -5.406 -1.929 -1.803 0.1778 0.7378 0.6512 13 H(1) Bbb -0.0081 -4.334 -1.547 -1.446 0.1225 -0.6731 0.7293 Bcc 0.0183 9.740 3.475 3.249 0.9764 -0.0499 -0.2101 Baa -0.0092 -1.229 -0.439 -0.410 0.3466 0.8838 -0.3143 14 C(13) Bbb -0.0030 -0.401 -0.143 -0.134 0.0834 0.3047 0.9488 Bcc 0.0121 1.630 0.582 0.544 0.9343 -0.3550 0.0319 Baa -0.0043 -2.318 -0.827 -0.773 -0.4268 0.2129 0.8789 15 H(1) Bbb -0.0039 -2.064 -0.736 -0.688 0.5911 0.8012 0.0929 Bcc 0.0082 4.382 1.564 1.462 0.6844 -0.5592 0.4679 Baa -0.0100 -5.327 -1.901 -1.777 0.4178 0.7092 -0.5679 16 H(1) Bbb -0.0072 -3.849 -1.373 -1.284 -0.4418 0.7048 0.5550 Bcc 0.0172 9.176 3.274 3.061 0.7939 0.0190 0.6078 Baa -0.0029 -1.522 -0.543 -0.508 0.2522 0.8954 -0.3670 17 H(1) Bbb -0.0020 -1.077 -0.384 -0.359 -0.3587 0.4388 0.8239 Bcc 0.0049 2.599 0.927 0.867 0.8987 -0.0761 0.4318 Baa -0.0082 0.592 0.211 0.198 -0.2607 0.9621 -0.0802 18 O(17) Bbb 0.0009 -0.068 -0.024 -0.023 0.2773 0.1541 0.9483 Bcc 0.0072 -0.524 -0.187 -0.175 0.9247 0.2250 -0.3069 Baa -0.0029 0.212 0.076 0.071 0.0933 -0.0266 0.9953 19 O(17) Bbb -0.0019 0.138 0.049 0.046 -0.5488 0.8327 0.0737 Bcc 0.0048 -0.350 -0.125 -0.117 0.8307 0.5531 -0.0631 Baa -0.0013 -0.695 -0.248 -0.232 -0.3312 0.8167 -0.4725 20 H(1) Bbb -0.0012 -0.652 -0.233 -0.218 0.0264 0.5086 0.8606 Bcc 0.0025 1.347 0.481 0.449 0.9432 0.2726 -0.1900 Baa -0.3790 27.426 9.786 9.148 -0.1456 0.9804 0.1330 21 O(17) Bbb -0.3374 24.413 8.711 8.143 0.9745 0.1653 -0.1517 Bcc 0.7164 -51.839 -18.497 -17.291 0.1707 -0.1075 0.9794 Baa -0.0221 -11.790 -4.207 -3.933 -0.3883 0.8628 0.3236 22 H(1) Bbb -0.0142 -7.602 -2.713 -2.536 0.3750 -0.1728 0.9108 Bcc 0.0363 19.392 6.919 6.468 0.8418 0.4751 -0.2565 --------------------------------------------------------------------------------- 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 --- -0.0007 -0.0003 0.0007 6.1984 7.4847 9.0755 Low frequencies --- 62.7311 104.4461 121.4782 Diagonal vibrational polarizability: 10.4250939 42.9673559 14.9414965 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 -- 62.7179 104.4457 121.4770 Red. masses -- 4.1310 2.5337 4.9318 Frc consts -- 0.0096 0.0163 0.0429 IR Inten -- 0.5266 0.2232 3.8621 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.12 -0.07 -0.03 0.20 -0.07 0.11 0.21 0.04 2 6 0.01 0.03 -0.08 0.00 0.06 -0.08 -0.03 0.07 0.04 3 1 0.00 0.00 -0.16 0.00 0.02 -0.20 -0.18 0.05 -0.13 4 1 0.01 0.00 -0.05 0.01 0.01 -0.07 -0.04 -0.09 0.19 5 6 0.00 -0.02 -0.01 0.01 -0.02 0.06 -0.01 0.08 0.04 6 6 0.00 0.01 -0.02 -0.02 -0.05 0.15 0.01 0.12 -0.05 7 1 -0.02 0.02 0.00 -0.02 -0.03 0.30 0.04 0.09 -0.18 8 1 0.01 -0.01 -0.02 -0.06 -0.20 0.13 0.07 0.24 -0.03 9 6 0.03 0.06 -0.05 -0.02 0.03 0.05 -0.05 0.00 -0.03 10 6 0.05 -0.01 0.27 -0.03 0.05 -0.13 0.00 -0.16 0.01 11 1 0.15 0.05 0.47 -0.12 0.11 0.03 0.13 -0.16 0.03 12 1 -0.12 -0.22 0.34 0.17 -0.10 -0.23 -0.03 -0.23 0.03 13 1 0.13 0.08 0.26 -0.14 0.18 -0.35 -0.06 -0.22 0.02 14 6 0.00 -0.12 -0.02 0.14 -0.09 0.05 -0.08 0.01 0.04 15 1 0.02 -0.15 -0.09 0.38 -0.18 0.03 0.02 -0.04 0.00 16 1 -0.03 -0.16 0.02 0.02 -0.26 0.14 -0.18 -0.08 0.04 17 1 -0.01 -0.12 0.00 0.13 0.10 -0.02 -0.12 0.11 0.09 18 8 0.00 0.01 0.07 -0.08 0.02 0.11 0.05 0.09 0.14 19 8 -0.02 0.00 0.14 0.01 0.00 -0.08 0.29 -0.19 -0.17 20 1 0.01 0.03 0.16 -0.12 0.02 -0.17 0.07 -0.25 -0.32 21 8 -0.05 0.04 -0.32 0.00 0.01 -0.08 -0.19 0.02 -0.01 22 1 -0.06 0.07 -0.30 0.01 0.00 0.01 -0.21 0.13 0.06 4 5 6 A A A Frequencies -- 158.4521 184.5599 220.3744 Red. masses -- 1.3510 1.5494 1.3559 Frc consts -- 0.0200 0.0311 0.0388 IR Inten -- 0.3954 0.4183 5.6885 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.13 0.03 -0.22 -0.15 -0.04 0.16 0.17 -0.01 2 6 0.05 0.04 0.03 -0.05 -0.03 -0.04 -0.05 -0.06 -0.01 3 1 0.02 0.01 -0.08 0.02 0.00 0.11 -0.31 -0.08 -0.28 4 1 0.02 0.01 0.14 -0.01 0.03 -0.22 -0.06 -0.34 0.21 5 6 -0.01 -0.01 0.02 0.02 0.02 0.01 0.01 0.00 -0.01 6 6 0.01 -0.04 -0.02 0.00 0.01 0.06 0.00 0.02 0.02 7 1 0.00 -0.03 0.01 0.02 0.01 0.09 -0.01 0.02 0.03 8 1 0.04 -0.07 -0.02 -0.02 -0.01 0.06 -0.02 0.00 0.01 9 6 0.01 -0.01 -0.05 -0.03 0.00 0.03 -0.01 0.01 0.01 10 6 -0.01 0.06 0.03 -0.03 -0.02 -0.04 0.00 -0.03 -0.01 11 1 0.00 -0.08 -0.40 0.02 -0.16 -0.47 0.03 -0.04 -0.06 12 1 -0.21 0.52 0.15 -0.10 0.40 0.02 0.00 0.01 -0.01 13 1 0.14 -0.19 0.42 0.00 -0.31 0.26 -0.02 -0.07 0.02 14 6 -0.04 -0.03 0.02 0.10 0.03 0.01 0.05 0.06 -0.01 15 1 0.16 -0.10 -0.01 -0.10 0.11 0.05 0.43 -0.05 0.02 16 1 -0.20 -0.18 0.01 0.30 0.20 0.04 -0.20 -0.18 -0.02 17 1 -0.08 0.16 0.04 0.17 -0.18 -0.06 -0.01 0.43 -0.05 18 8 -0.05 0.00 0.04 0.04 0.01 0.00 0.05 -0.02 -0.06 19 8 -0.01 0.01 -0.06 0.03 -0.01 0.05 -0.02 0.03 0.06 20 1 -0.07 0.00 -0.10 0.05 0.03 0.06 0.15 -0.23 0.18 21 8 0.05 -0.02 -0.02 -0.08 0.00 -0.06 -0.04 0.01 0.01 22 1 0.06 -0.04 0.00 -0.09 0.03 -0.04 -0.04 0.02 -0.02 7 8 9 A A A Frequencies -- 245.6920 257.1119 287.0135 Red. masses -- 1.0650 3.5892 1.0920 Frc consts -- 0.0379 0.1398 0.0530 IR Inten -- 8.3999 7.4226 86.8391 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 -0.34 0.01 -0.01 0.21 -0.09 0.13 0.08 0.02 2 6 -0.01 -0.03 0.01 0.02 0.14 -0.09 -0.01 -0.05 0.02 3 1 0.22 0.02 0.36 0.11 0.11 -0.15 -0.18 -0.05 -0.13 4 1 0.03 0.22 -0.28 0.01 0.22 -0.10 -0.03 -0.18 0.17 5 6 0.00 -0.01 0.00 -0.03 0.06 -0.05 0.01 -0.01 -0.01 6 6 0.00 0.02 -0.02 -0.04 -0.12 0.03 0.00 0.01 0.00 7 1 -0.01 0.02 -0.07 0.06 -0.11 0.21 -0.01 0.02 -0.01 8 1 0.02 0.06 -0.02 -0.13 -0.28 0.01 0.01 0.02 0.00 9 6 -0.01 0.01 -0.02 -0.05 -0.10 0.00 0.01 0.02 0.00 10 6 0.00 0.00 0.00 -0.11 0.05 0.03 0.02 -0.02 0.00 11 1 0.02 0.00 0.02 -0.25 0.09 0.13 0.06 -0.02 -0.02 12 1 -0.01 -0.03 0.01 -0.11 0.02 0.04 0.02 -0.02 0.00 13 1 0.00 0.00 0.00 -0.01 0.20 -0.01 0.00 -0.05 0.01 14 6 0.01 -0.01 -0.01 -0.03 0.18 -0.05 0.02 0.01 0.00 15 1 0.38 -0.13 -0.02 0.07 0.19 0.05 -0.01 0.03 0.02 16 1 -0.26 -0.26 0.00 -0.13 0.15 -0.14 0.05 0.05 -0.01 17 1 -0.06 0.35 -0.01 -0.07 0.34 -0.05 0.03 -0.01 -0.02 18 8 0.01 -0.01 0.00 0.04 0.06 -0.03 -0.02 -0.02 0.00 19 8 0.01 -0.01 0.02 0.09 -0.19 0.13 0.00 -0.03 0.01 20 1 -0.06 0.24 -0.04 -0.01 0.27 0.06 -0.29 0.84 -0.20 21 8 -0.02 0.02 0.01 0.07 -0.11 -0.01 -0.01 0.02 0.00 22 1 -0.02 0.02 0.01 0.09 -0.17 0.01 0.00 0.02 0.02 10 11 12 A A A Frequencies -- 315.8895 328.6282 352.3926 Red. masses -- 3.1077 3.1451 3.5245 Frc consts -- 0.1827 0.2001 0.2579 IR Inten -- 1.9558 0.8459 2.2519 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 0.02 0.10 0.13 0.11 -0.02 -0.02 -0.04 -0.01 2 6 0.22 0.03 0.11 0.11 0.09 -0.02 -0.03 -0.04 -0.01 3 1 0.28 0.00 0.07 0.27 0.05 -0.04 -0.10 -0.02 0.00 4 1 0.11 0.16 0.33 0.06 0.25 0.01 -0.01 -0.10 -0.01 5 6 0.05 -0.03 -0.04 -0.01 -0.02 -0.05 0.04 0.04 -0.02 6 6 -0.02 0.01 -0.02 -0.03 0.00 0.10 -0.01 0.00 0.09 7 1 -0.04 0.01 -0.06 -0.08 0.04 0.26 0.11 -0.02 0.08 8 1 -0.02 0.05 -0.01 -0.19 -0.12 0.08 -0.19 0.06 0.09 9 6 -0.09 0.00 0.00 0.07 0.11 0.17 -0.01 -0.07 0.22 10 6 -0.14 0.11 0.02 0.14 -0.06 -0.04 -0.06 0.04 0.00 11 1 -0.29 0.14 0.10 0.29 -0.14 -0.24 -0.23 0.02 -0.10 12 1 -0.13 0.11 0.02 0.30 0.04 -0.10 0.15 0.19 -0.08 13 1 -0.05 0.25 -0.03 -0.07 -0.30 -0.02 -0.10 0.07 -0.07 14 6 0.11 -0.08 -0.04 -0.12 0.00 -0.04 -0.18 -0.11 -0.03 15 1 0.08 -0.08 -0.09 -0.09 -0.02 -0.08 -0.21 -0.17 -0.25 16 1 0.16 -0.07 0.04 -0.22 -0.05 -0.11 -0.31 -0.22 -0.05 17 1 0.14 -0.15 -0.09 -0.17 0.06 0.07 -0.26 -0.13 0.21 18 8 0.05 -0.06 -0.09 -0.03 -0.06 -0.10 0.14 0.04 -0.06 19 8 0.01 -0.03 0.01 -0.06 -0.14 0.02 0.11 0.17 -0.03 20 1 0.05 0.06 0.04 0.01 -0.10 0.07 0.07 0.34 -0.06 21 8 -0.19 0.02 0.03 -0.04 0.11 -0.01 0.00 -0.09 -0.07 22 1 -0.21 0.09 0.00 -0.05 0.16 -0.03 -0.01 -0.10 -0.10 13 14 15 A A A Frequencies -- 390.2900 419.0695 452.5579 Red. masses -- 2.1206 2.5237 2.9745 Frc consts -- 0.1903 0.2611 0.3589 IR Inten -- 2.0534 1.4139 1.8566 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.01 0.02 0.16 -0.22 0.14 -0.11 0.37 0.02 2 6 0.00 0.01 0.03 -0.05 0.02 0.16 -0.04 0.14 0.00 3 1 0.00 0.01 0.02 -0.18 0.10 0.35 0.14 0.05 -0.18 4 1 -0.01 0.02 0.07 -0.10 0.01 0.32 -0.06 0.26 -0.02 5 6 -0.03 -0.01 0.00 -0.08 0.12 -0.08 -0.05 0.00 0.12 6 6 0.00 0.08 -0.09 -0.07 0.00 0.00 -0.05 0.09 0.01 7 1 0.01 0.00 -0.56 0.01 0.01 0.16 -0.06 0.05 -0.25 8 1 0.00 0.61 -0.02 -0.17 -0.14 -0.02 0.09 0.32 0.05 9 6 0.05 -0.05 0.20 -0.02 0.01 0.02 -0.10 0.03 -0.04 10 6 0.01 0.04 0.00 0.00 -0.06 0.00 -0.08 -0.09 0.00 11 1 -0.15 0.03 -0.08 0.11 -0.08 -0.04 0.10 -0.10 0.00 12 1 0.22 0.17 -0.09 0.01 -0.09 -0.01 -0.15 -0.18 0.02 13 1 -0.04 0.07 -0.08 -0.08 -0.16 0.01 -0.16 -0.20 0.04 14 6 0.05 0.05 0.00 0.08 -0.09 -0.11 0.03 -0.06 0.14 15 1 0.12 0.06 0.10 0.14 -0.17 -0.29 0.06 -0.10 0.04 16 1 0.06 0.06 0.01 0.15 -0.19 0.18 0.05 -0.12 0.28 17 1 0.08 0.12 -0.11 0.14 -0.19 -0.23 0.06 -0.11 0.09 18 8 -0.07 0.00 0.03 -0.03 0.13 -0.04 0.09 -0.11 -0.15 19 8 -0.05 -0.06 0.00 0.01 -0.04 0.02 0.00 0.00 -0.01 20 1 -0.06 -0.10 0.00 0.03 -0.05 0.04 0.05 0.17 0.02 21 8 0.03 -0.08 -0.08 0.10 -0.01 -0.02 0.12 0.01 -0.02 22 1 0.03 -0.07 -0.08 0.13 -0.09 0.02 0.16 -0.18 -0.15 16 17 18 A A A Frequencies -- 503.1746 606.5439 614.9246 Red. masses -- 3.2133 1.4627 1.7424 Frc consts -- 0.4793 0.3170 0.3882 IR Inten -- 11.6227 43.2126 29.7028 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 0.10 0.04 0.00 -0.08 -0.03 -0.03 0.14 0.04 2 6 -0.13 0.09 0.03 0.04 -0.04 -0.02 -0.06 0.05 0.03 3 1 -0.23 0.11 0.03 -0.06 0.00 0.02 0.09 0.00 -0.04 4 1 -0.06 -0.05 -0.08 0.08 -0.15 -0.07 -0.11 0.20 0.08 5 6 0.00 0.13 0.06 0.08 0.05 0.00 -0.10 -0.06 0.00 6 6 0.14 -0.02 0.00 0.06 0.05 0.05 -0.07 -0.07 -0.07 7 1 0.19 -0.02 0.05 0.10 0.03 -0.04 -0.11 -0.05 -0.01 8 1 0.22 -0.08 0.00 0.07 0.15 0.07 -0.09 -0.09 -0.07 9 6 0.12 -0.08 -0.05 -0.04 0.01 0.00 0.04 -0.01 0.01 10 6 0.12 0.10 0.00 -0.06 -0.01 0.01 0.08 0.03 0.00 11 1 -0.13 0.13 0.04 -0.02 -0.01 0.04 0.06 0.02 -0.01 12 1 0.11 0.19 0.00 -0.12 -0.06 0.03 0.11 0.04 -0.01 13 1 0.30 0.30 -0.03 -0.04 -0.02 0.03 0.09 0.04 -0.01 14 6 0.01 -0.06 0.09 -0.01 0.00 0.01 0.00 0.00 0.00 15 1 0.02 -0.16 -0.19 -0.07 -0.02 -0.11 0.07 0.02 0.14 16 1 -0.02 -0.20 0.28 -0.08 -0.05 -0.02 0.10 0.04 0.08 17 1 0.00 -0.17 0.16 -0.06 -0.03 0.17 0.07 0.03 -0.19 18 8 -0.02 0.02 -0.15 -0.03 0.02 -0.04 0.05 -0.04 -0.01 19 8 -0.06 -0.10 0.00 -0.05 -0.04 0.00 0.05 0.06 0.00 20 1 0.00 0.05 0.05 -0.01 -0.04 0.02 0.05 0.04 0.00 21 8 -0.12 -0.06 0.03 0.03 0.00 -0.05 -0.04 -0.01 -0.04 22 1 -0.19 0.16 -0.08 0.12 -0.01 0.88 0.02 0.11 0.82 19 20 21 A A A Frequencies -- 765.6763 838.8044 865.7310 Red. masses -- 4.2611 3.2646 2.5826 Frc consts -- 1.4718 1.3533 1.1405 IR Inten -- 3.4557 4.5722 12.2657 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.19 -0.09 0.23 -0.05 -0.05 0.14 -0.14 -0.06 2 6 0.14 -0.12 -0.09 0.04 -0.09 -0.04 0.05 -0.02 -0.05 3 1 0.04 -0.11 -0.07 0.29 -0.17 -0.09 0.00 0.02 0.05 4 1 0.19 -0.25 -0.16 -0.08 0.17 0.13 0.04 -0.04 0.00 5 6 -0.02 -0.01 -0.01 -0.08 -0.08 0.01 0.01 0.11 -0.06 6 6 -0.13 -0.14 -0.16 -0.10 0.13 0.23 -0.08 0.22 -0.10 7 1 -0.21 -0.12 -0.13 -0.25 0.11 -0.11 0.02 0.30 0.55 8 1 -0.18 -0.12 -0.15 0.00 0.40 0.25 -0.36 -0.38 -0.18 9 6 0.00 0.02 0.05 -0.04 -0.01 -0.13 -0.01 0.00 0.00 10 6 0.00 0.01 0.02 0.16 0.05 -0.05 0.05 0.01 0.00 11 1 0.06 -0.02 -0.05 0.20 0.09 0.09 -0.01 0.01 -0.01 12 1 0.13 -0.01 -0.04 -0.12 0.01 0.07 0.08 0.06 -0.01 13 1 -0.13 -0.08 -0.04 0.39 0.15 0.07 0.09 0.06 -0.02 14 6 0.00 -0.01 0.30 -0.01 -0.01 -0.01 -0.01 0.02 0.10 15 1 0.02 -0.03 0.29 -0.03 0.01 0.06 0.06 -0.02 0.06 16 1 0.02 -0.04 0.38 -0.02 0.01 -0.07 0.05 -0.01 0.25 17 1 0.02 -0.04 0.29 -0.02 0.02 -0.02 0.03 -0.01 0.03 18 8 -0.05 0.23 -0.12 -0.03 0.11 -0.05 0.03 -0.11 0.06 19 8 0.05 -0.01 0.02 0.03 0.00 0.01 -0.05 -0.01 -0.02 20 1 0.09 0.04 0.05 0.04 0.01 0.02 -0.05 -0.02 -0.02 21 8 -0.01 0.04 0.00 -0.01 -0.14 0.01 0.01 -0.11 -0.01 22 1 -0.01 0.05 -0.04 -0.03 -0.11 -0.03 0.02 -0.15 0.05 22 23 24 A A A Frequencies -- 912.6940 946.9373 1003.7026 Red. masses -- 2.1215 1.4524 1.8714 Frc consts -- 1.0412 0.7673 1.1108 IR Inten -- 5.2116 0.2127 2.8459 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.04 -0.02 -0.25 0.28 0.07 -0.35 0.29 0.13 2 6 -0.04 -0.07 -0.03 0.07 -0.10 0.05 0.00 0.01 0.10 3 1 0.29 -0.17 -0.11 0.23 -0.23 -0.30 -0.01 -0.05 -0.14 4 1 -0.17 0.27 0.14 0.17 -0.07 -0.27 0.11 -0.07 -0.18 5 6 -0.11 -0.08 -0.02 -0.04 0.04 0.08 0.06 -0.10 0.06 6 6 0.18 0.10 -0.01 0.00 0.00 -0.01 -0.01 0.07 -0.06 7 1 0.26 0.13 0.29 0.02 0.00 0.02 -0.21 0.16 0.20 8 1 0.17 -0.22 -0.04 0.04 -0.02 -0.01 0.09 -0.23 -0.09 9 6 0.05 -0.01 0.04 0.00 0.00 0.00 -0.02 0.04 -0.02 10 6 -0.09 -0.06 0.01 0.00 0.01 0.01 0.00 0.04 0.06 11 1 -0.30 -0.05 0.01 0.02 0.00 -0.02 0.08 -0.02 -0.12 12 1 -0.06 0.05 0.01 0.04 0.00 -0.01 0.28 0.01 -0.08 13 1 -0.01 0.05 -0.02 -0.04 -0.01 -0.01 -0.29 -0.10 -0.09 14 6 -0.06 -0.05 0.03 -0.05 0.08 -0.07 0.05 -0.06 -0.05 15 1 0.10 0.01 0.35 0.11 -0.09 -0.42 -0.09 0.05 0.15 16 1 0.12 0.09 0.08 0.07 -0.10 0.41 -0.05 0.06 -0.42 17 1 0.05 0.08 -0.34 0.08 -0.17 -0.29 -0.04 0.09 0.10 18 8 0.00 0.08 -0.03 -0.01 0.00 0.01 0.02 0.09 -0.02 19 8 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.04 -0.03 -0.02 20 1 0.03 0.01 0.02 -0.02 -0.01 -0.02 0.04 0.03 0.04 21 8 0.02 0.03 -0.01 0.00 0.00 0.00 -0.01 -0.08 0.00 22 1 0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.10 0.03 25 26 27 A A A Frequencies -- 1008.9993 1012.9558 1023.5802 Red. masses -- 1.5356 1.2924 8.1200 Frc consts -- 0.9211 0.7813 5.0124 IR Inten -- 13.1906 0.2459 2.6401 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.07 -0.04 -0.25 -0.01 0.04 0.06 0.07 0.00 2 6 -0.01 -0.01 -0.03 0.07 0.06 0.04 -0.03 -0.04 0.00 3 1 0.02 0.00 0.03 -0.29 0.14 0.04 0.17 -0.10 -0.08 4 1 -0.05 0.04 0.06 0.24 -0.34 -0.22 -0.07 0.13 0.04 5 6 -0.02 0.02 -0.02 0.01 -0.02 0.00 -0.01 0.01 -0.01 6 6 0.07 -0.04 0.00 0.00 0.01 0.02 -0.08 -0.11 0.02 7 1 0.27 -0.09 -0.05 -0.05 0.02 0.02 -0.08 -0.15 -0.20 8 1 0.09 0.01 0.01 -0.17 0.06 0.02 -0.22 0.14 0.04 9 6 -0.04 0.03 0.02 0.01 0.00 0.03 0.01 -0.04 0.01 10 6 -0.02 0.15 -0.01 0.00 -0.01 -0.07 0.03 -0.06 -0.05 11 1 0.68 0.10 -0.01 0.04 0.05 0.13 -0.20 0.00 0.10 12 1 -0.05 -0.29 -0.02 -0.31 -0.06 0.08 -0.18 0.07 0.06 13 1 -0.35 -0.30 0.09 0.24 0.05 0.11 0.34 0.16 0.04 14 6 -0.04 -0.01 0.01 -0.07 -0.06 -0.01 0.00 0.03 0.01 15 1 0.06 0.00 0.11 0.11 0.01 0.35 0.01 -0.01 -0.09 16 1 0.06 0.03 0.10 0.14 0.11 0.03 -0.01 -0.03 0.10 17 1 0.03 0.02 -0.16 0.05 0.10 -0.41 0.00 -0.05 0.06 18 8 0.04 0.00 0.02 0.01 0.01 -0.02 0.44 0.18 0.18 19 8 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.37 -0.13 -0.17 20 1 0.00 0.01 0.00 0.01 0.02 0.01 0.02 0.17 0.10 21 8 -0.02 -0.07 0.01 0.00 0.00 0.00 0.00 0.09 0.00 22 1 -0.05 0.01 -0.02 0.00 0.01 -0.02 0.01 0.07 0.02 28 29 30 A A A Frequencies -- 1041.8648 1137.2223 1182.0642 Red. masses -- 1.5039 1.5985 1.8242 Frc consts -- 0.9618 1.2180 1.5018 IR Inten -- 1.4483 9.1240 45.2536 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.20 -0.06 -0.11 0.25 0.07 -0.08 0.17 0.05 2 6 0.05 0.03 -0.04 -0.02 -0.06 0.06 -0.02 -0.03 0.04 3 1 -0.18 0.12 0.12 0.19 -0.16 -0.17 0.10 -0.09 -0.10 4 1 0.08 -0.18 -0.01 0.00 0.11 -0.09 -0.02 0.11 -0.05 5 6 -0.03 0.03 0.01 0.04 0.09 -0.05 0.05 0.06 -0.08 6 6 -0.01 -0.01 0.07 -0.01 -0.02 0.00 -0.03 0.00 0.06 7 1 0.02 -0.04 -0.10 0.59 -0.17 -0.06 -0.15 0.02 -0.06 8 1 0.17 0.11 0.08 -0.35 0.11 0.00 -0.45 0.23 0.06 9 6 -0.04 -0.01 -0.10 -0.12 -0.05 -0.02 0.18 -0.02 -0.09 10 6 0.03 -0.01 0.12 0.07 0.01 0.01 -0.09 0.01 0.03 11 1 -0.21 -0.10 -0.22 0.04 0.00 -0.03 -0.07 -0.04 -0.08 12 1 0.54 0.19 -0.12 0.14 0.08 -0.02 -0.02 -0.11 -0.01 13 1 -0.29 0.01 -0.21 0.10 0.09 -0.03 -0.29 -0.14 -0.03 14 6 -0.06 -0.02 -0.01 0.01 -0.07 0.01 -0.01 -0.03 0.03 15 1 0.09 -0.01 0.16 -0.02 0.04 0.29 0.03 0.00 0.15 16 1 0.10 0.06 0.13 0.04 0.09 -0.20 0.05 0.04 0.01 17 1 0.04 0.04 -0.32 -0.03 0.13 0.02 -0.01 0.05 -0.02 18 8 0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.01 -0.01 0.01 19 8 -0.02 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.02 0.00 -0.02 -0.03 -0.01 -0.01 -0.01 0.00 21 8 0.00 0.01 0.01 0.00 0.06 0.00 0.03 -0.04 0.01 22 1 0.02 -0.05 0.03 0.06 -0.18 -0.01 -0.16 0.61 -0.02 31 32 33 A A A Frequencies -- 1214.9246 1265.7889 1302.6011 Red. masses -- 2.5236 1.9902 2.2430 Frc consts -- 2.1947 1.8788 2.2423 IR Inten -- 40.0841 19.1777 37.5663 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 -0.16 -0.06 0.19 0.12 -0.02 0.17 -0.14 -0.08 2 6 0.05 -0.05 -0.04 -0.08 -0.05 -0.02 -0.03 0.02 -0.08 3 1 0.16 -0.08 -0.05 0.20 -0.07 0.06 0.06 0.08 0.21 4 1 0.10 -0.15 -0.08 -0.18 0.25 0.10 -0.11 -0.03 0.23 5 6 -0.14 0.21 0.18 0.22 0.11 0.04 0.10 -0.08 0.24 6 6 -0.10 -0.01 -0.03 -0.03 -0.05 -0.02 -0.03 0.04 -0.04 7 1 0.07 -0.03 0.05 -0.56 0.06 -0.06 0.23 0.00 0.12 8 1 0.44 -0.07 -0.01 0.29 -0.06 -0.01 -0.65 0.06 -0.06 9 6 0.07 -0.03 0.03 -0.02 0.04 0.03 0.01 -0.12 -0.03 10 6 -0.03 -0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.03 0.01 11 1 0.00 0.01 0.04 -0.03 0.01 0.05 0.11 0.00 -0.06 12 1 -0.08 -0.05 0.01 -0.03 0.03 0.01 0.05 -0.09 -0.02 13 1 0.03 -0.03 0.05 0.06 0.01 0.01 -0.03 -0.02 0.03 14 6 0.05 -0.10 -0.07 -0.09 -0.04 -0.02 -0.03 0.02 -0.04 15 1 -0.18 0.07 0.18 0.17 -0.05 0.17 0.07 -0.06 -0.22 16 1 -0.02 0.09 -0.49 0.19 0.16 0.08 -0.02 0.05 -0.10 17 1 -0.06 0.25 0.03 0.01 0.08 -0.30 0.06 -0.06 -0.25 18 8 0.02 -0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.03 -0.03 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 20 1 -0.02 0.02 -0.01 0.02 -0.01 0.02 0.13 0.06 0.08 21 8 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.06 0.00 22 1 -0.07 0.34 0.01 0.05 -0.23 0.02 -0.01 0.11 0.00 34 35 36 A A A Frequencies -- 1357.6558 1362.0036 1406.9389 Red. masses -- 1.5353 2.6019 1.2638 Frc consts -- 1.6673 2.8437 1.4739 IR Inten -- 35.2934 53.4168 15.0367 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.06 0.01 0.10 -0.08 -0.03 -0.23 0.26 -0.01 2 6 -0.01 0.01 0.00 -0.02 0.00 -0.02 0.07 -0.07 -0.04 3 1 -0.03 0.04 0.07 0.13 -0.02 0.02 -0.31 0.10 0.22 4 1 -0.03 0.03 0.05 -0.01 -0.09 0.04 -0.09 0.28 0.18 5 6 0.09 -0.07 -0.01 -0.03 0.03 0.09 -0.03 0.02 0.02 6 6 -0.14 0.02 -0.01 0.08 -0.08 -0.04 0.00 -0.01 -0.01 7 1 0.62 -0.14 0.01 0.19 -0.11 -0.07 -0.01 0.01 0.07 8 1 0.41 -0.08 0.00 -0.51 0.15 -0.03 0.00 0.08 0.01 9 6 -0.01 0.08 0.01 -0.01 0.30 -0.02 0.02 -0.01 0.00 10 6 -0.01 -0.04 -0.01 0.06 -0.06 0.01 0.05 0.03 0.00 11 1 -0.01 -0.01 0.06 -0.40 -0.01 0.04 -0.22 0.01 -0.06 12 1 0.00 0.12 0.00 -0.31 0.20 0.16 -0.19 -0.12 0.09 13 1 0.09 0.09 -0.03 -0.19 0.00 -0.25 -0.17 -0.13 -0.05 14 6 -0.03 0.02 -0.01 0.02 -0.01 0.00 0.01 0.00 -0.07 15 1 0.13 -0.02 0.04 -0.09 0.00 -0.09 -0.01 0.10 0.22 16 1 0.05 0.01 0.13 -0.06 0.00 -0.14 0.06 -0.10 0.20 17 1 -0.01 -0.10 0.01 0.04 0.05 -0.11 -0.09 0.00 0.22 18 8 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.03 20 1 0.19 0.09 0.12 -0.02 0.00 -0.01 0.38 0.17 0.22 21 8 0.03 -0.05 0.00 -0.01 -0.13 0.02 -0.01 0.01 0.00 22 1 -0.11 0.45 -0.01 -0.03 -0.07 0.01 0.03 -0.15 0.00 37 38 39 A A A Frequencies -- 1409.2641 1411.9861 1425.5773 Red. masses -- 1.1844 1.3308 1.2628 Frc consts -- 1.3859 1.5632 1.5120 IR Inten -- 40.0037 49.5464 18.6278 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.08 0.01 -0.20 0.22 -0.01 -0.16 0.19 0.01 2 6 -0.02 0.01 0.02 0.05 -0.06 -0.04 0.04 -0.04 -0.01 3 1 0.07 -0.04 -0.11 -0.25 0.09 0.20 -0.25 0.07 0.11 4 1 0.05 -0.07 -0.12 -0.09 0.24 0.17 -0.06 0.24 0.08 5 6 -0.02 0.02 -0.03 -0.03 0.02 0.03 0.00 0.00 -0.03 6 6 0.04 -0.01 0.01 0.06 -0.02 0.00 -0.03 0.02 0.01 7 1 -0.14 0.02 -0.04 -0.13 0.00 -0.10 0.06 -0.02 -0.10 8 1 -0.04 -0.01 0.00 -0.18 -0.07 -0.02 0.13 -0.12 0.00 9 6 -0.02 0.01 0.00 -0.05 0.05 0.00 0.00 -0.02 0.01 10 6 -0.03 -0.01 0.00 -0.08 -0.05 0.00 0.04 0.02 0.00 11 1 0.14 -0.01 0.04 0.39 -0.03 0.12 -0.15 0.02 -0.03 12 1 0.12 0.08 -0.05 0.33 0.26 -0.15 -0.13 -0.08 0.06 13 1 0.10 0.08 0.03 0.30 0.25 0.06 -0.10 -0.09 -0.03 14 6 0.01 0.00 0.05 0.01 -0.01 -0.01 0.00 -0.01 0.12 15 1 -0.08 -0.05 -0.17 -0.06 0.03 0.03 -0.11 -0.16 -0.45 16 1 -0.05 0.05 -0.14 -0.01 -0.03 0.01 -0.10 0.18 -0.38 17 1 0.06 0.07 -0.14 -0.01 0.04 0.01 0.16 0.13 -0.41 18 8 -0.04 -0.02 0.03 0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 0.00 0.01 20 1 0.69 0.33 0.41 -0.12 -0.06 -0.07 -0.08 -0.05 -0.05 21 8 0.01 -0.01 0.00 0.02 -0.03 0.00 0.00 0.01 0.00 22 1 -0.01 0.04 0.00 -0.06 0.23 -0.01 0.00 0.02 0.01 40 41 42 A A A Frequencies -- 1454.5646 1467.1771 1474.5751 Red. masses -- 1.1987 1.3889 1.1056 Frc consts -- 1.4942 1.7615 1.4164 IR Inten -- 12.8824 35.2898 13.7698 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.02 0.00 0.02 0.12 0.00 -0.04 -0.11 0.00 2 6 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 3 1 -0.07 0.00 -0.04 0.08 0.02 0.14 -0.06 -0.02 -0.12 4 1 -0.02 0.08 0.04 0.01 -0.10 0.01 -0.02 0.07 0.02 5 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.03 -0.06 -0.04 -0.05 0.03 0.04 0.02 -0.01 -0.01 7 1 0.11 0.03 0.59 0.21 -0.10 -0.36 -0.07 0.04 0.11 8 1 0.13 0.62 0.06 -0.07 -0.28 -0.01 -0.01 0.09 0.00 9 6 0.07 0.04 -0.02 0.13 0.04 -0.03 -0.05 -0.03 -0.01 10 6 -0.06 -0.01 0.00 -0.07 0.00 -0.03 0.04 0.00 -0.05 11 1 0.07 -0.01 0.03 -0.06 0.10 0.31 -0.14 0.22 0.61 12 1 0.16 -0.03 -0.09 0.25 0.06 -0.14 0.12 0.38 -0.04 13 1 0.13 0.03 0.13 0.04 -0.24 0.29 -0.21 -0.43 0.14 14 6 0.00 0.00 0.03 0.01 -0.01 0.00 -0.01 0.00 0.00 15 1 0.03 -0.04 -0.07 -0.15 0.05 0.00 0.15 -0.05 -0.01 16 1 -0.04 0.04 -0.11 -0.02 -0.07 0.08 0.05 0.09 -0.06 17 1 0.04 -0.04 -0.08 0.00 0.11 -0.05 -0.02 -0.08 0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 0.04 0.02 0.02 -0.01 0.00 -0.01 21 8 -0.02 0.00 0.01 -0.04 0.01 0.01 0.02 0.00 0.00 22 1 0.06 -0.29 0.01 0.11 -0.50 0.03 -0.03 0.18 0.00 43 44 45 A A A Frequencies -- 1484.5185 1495.3996 1498.7421 Red. masses -- 1.0797 1.0597 1.1253 Frc consts -- 1.4019 1.3961 1.4893 IR Inten -- 6.2033 4.1582 5.3137 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 0.36 0.01 -0.28 -0.04 0.00 0.02 0.01 0.00 2 6 -0.03 -0.02 -0.01 0.00 0.02 -0.02 0.00 0.00 0.00 3 1 0.11 0.07 0.36 0.25 -0.03 0.02 -0.02 0.00 0.00 4 1 0.08 -0.16 -0.21 -0.05 -0.23 0.31 0.01 0.02 -0.03 5 6 0.01 -0.01 -0.02 0.02 -0.02 -0.02 0.00 0.00 0.00 6 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.03 0.01 0.01 7 1 -0.05 0.04 0.16 -0.02 0.02 0.12 0.03 0.00 0.02 8 1 0.06 0.13 0.01 0.05 0.10 0.01 0.04 0.00 0.01 9 6 -0.04 -0.02 0.00 -0.02 -0.01 0.00 0.07 -0.04 -0.01 10 6 0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.04 0.01 11 1 -0.04 0.04 0.10 0.00 0.01 0.03 0.43 -0.01 0.14 12 1 0.00 0.06 0.01 -0.01 0.04 0.01 -0.31 0.51 0.16 13 1 -0.05 -0.08 0.01 -0.03 -0.02 -0.02 -0.31 0.20 -0.47 14 6 0.03 0.02 0.01 0.01 -0.04 0.00 0.00 0.00 0.00 15 1 -0.33 0.17 0.16 -0.39 0.03 -0.20 -0.02 0.01 0.00 16 1 -0.32 -0.35 0.07 0.24 0.01 0.30 -0.01 -0.01 0.00 17 1 0.13 -0.06 -0.26 -0.10 0.56 -0.01 0.01 0.01 -0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 21 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.02 0.00 22 1 -0.03 0.14 -0.01 -0.02 0.09 -0.01 0.05 -0.20 0.01 46 47 48 A A A Frequencies -- 1504.2079 1516.4993 2947.5906 Red. masses -- 1.0644 1.0571 1.0708 Frc consts -- 1.4190 1.4323 5.4812 IR Inten -- 8.6326 5.8500 45.2812 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.41 0.00 -0.46 -0.10 -0.01 0.00 0.00 -0.02 2 6 -0.02 -0.01 -0.03 0.02 0.02 -0.03 0.00 0.00 0.00 3 1 0.28 0.06 0.45 0.30 -0.06 -0.05 0.00 0.00 0.00 4 1 0.06 -0.36 0.02 -0.09 -0.24 0.48 0.00 0.00 0.00 5 6 -0.05 0.00 -0.03 0.01 0.04 -0.02 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.07 7 1 -0.03 0.02 0.04 -0.05 0.00 -0.06 0.03 0.14 -0.04 8 1 0.01 0.04 0.01 0.05 -0.05 0.00 -0.04 -0.12 0.96 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 11 1 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 -0.03 0.01 12 1 -0.01 0.02 0.00 -0.02 0.01 0.01 -0.06 0.01 -0.14 13 1 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.02 0.02 0.02 14 6 -0.02 0.00 0.01 0.01 0.03 0.02 0.00 0.00 0.00 15 1 0.36 -0.17 -0.13 0.08 0.05 0.20 0.00 0.00 0.00 16 1 0.21 0.31 -0.16 -0.30 -0.15 -0.18 0.00 0.00 0.00 17 1 -0.08 -0.08 0.24 0.14 -0.36 -0.14 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.02 0.01 0.04 0.03 0.02 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2966.2702 3053.6157 3063.5763 Red. masses -- 1.0589 1.0355 1.0363 Frc consts -- 5.4892 5.6889 5.7306 IR Inten -- 72.8425 17.7991 9.3293 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.03 -0.04 0.63 0.00 -0.01 0.12 2 6 0.00 0.00 0.00 0.03 -0.03 -0.03 0.01 0.00 -0.01 3 1 0.00 0.00 0.00 0.12 0.50 -0.15 0.02 0.08 -0.02 4 1 0.00 0.00 0.00 -0.48 -0.12 -0.17 -0.09 -0.02 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.01 8 1 -0.01 -0.02 0.15 0.00 0.00 0.02 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.17 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.37 -0.05 0.87 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.09 -0.09 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.05 15 1 0.00 0.00 0.00 -0.04 -0.11 0.04 0.19 0.60 -0.19 16 1 0.00 0.00 0.00 -0.06 0.06 0.03 0.34 -0.36 -0.20 17 1 0.00 0.00 0.00 0.08 0.02 0.03 -0.46 -0.09 -0.16 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3080.9550 3100.1062 3130.8987 Red. masses -- 1.0728 1.0877 1.1021 Frc consts -- 5.9997 6.1589 6.3652 IR Inten -- 16.2945 8.3895 16.3087 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.09 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 -0.01 -0.05 0.01 -0.02 -0.10 0.03 4 1 0.00 0.00 0.00 -0.03 0.00 -0.01 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 -0.02 -0.08 0.02 0.00 0.00 0.00 7 1 -0.01 -0.06 0.01 0.21 0.94 -0.16 0.01 0.06 -0.01 8 1 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 -0.02 0.07 0.00 0.01 0.00 0.03 -0.09 -0.01 11 1 0.03 0.60 -0.18 0.00 -0.01 0.00 0.04 0.71 -0.24 12 1 -0.10 0.01 -0.20 0.00 0.00 -0.01 0.00 -0.02 -0.02 13 1 0.42 -0.43 -0.44 0.05 -0.05 -0.06 -0.36 0.35 0.39 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.03 -0.03 -0.02 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3132.0056 3135.5301 3139.9353 Red. masses -- 1.1023 1.1020 1.1010 Frc consts -- 6.3706 6.3835 6.3957 IR Inten -- 18.6884 6.4267 26.4512 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.03 0.68 0.00 -0.03 0.31 -0.01 -0.01 0.02 2 6 0.00 0.05 -0.07 -0.06 -0.04 -0.04 -0.04 -0.03 0.00 3 1 -0.14 -0.62 0.17 0.06 0.31 -0.10 0.07 0.35 -0.10 4 1 0.15 0.04 0.03 0.68 0.15 0.22 0.36 0.08 0.12 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 -0.02 -0.07 0.01 0.00 0.00 0.00 0.02 0.06 -0.01 8 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.09 0.03 0.00 0.00 0.00 0.00 0.03 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 -0.04 -0.05 0.00 0.00 0.00 -0.01 0.01 0.01 14 6 0.00 -0.02 0.00 0.01 0.04 0.01 -0.01 -0.08 -0.01 15 1 0.04 0.13 -0.04 -0.10 -0.33 0.11 0.18 0.56 -0.19 16 1 -0.08 0.08 0.05 0.16 -0.15 -0.09 -0.31 0.31 0.19 17 1 0.08 0.01 0.03 -0.22 -0.03 -0.08 0.27 0.04 0.10 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3154.4337 3758.8711 3834.6092 Red. masses -- 1.1033 1.0658 1.0685 Frc consts -- 6.4681 8.8727 9.2569 IR Inten -- 14.9768 233.0962 39.8568 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.06 0.01 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.39 -0.43 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.71 0.14 0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 20 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.56 -0.01 -0.83 21 8 0.00 0.00 0.00 0.06 0.02 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.96 -0.27 0.10 -0.02 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 133.08647 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 694.527661704.862461980.63703 X 0.99998 -0.00550 -0.00144 Y 0.00551 0.99996 0.00751 Z 0.00140 -0.00751 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12471 0.05080 0.04373 Rotational constants (GHZ): 2.59852 1.05858 0.91119 Zero-point vibrational energy 495950.0 (Joules/Mol) 118.53490 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 90.24 150.27 174.78 227.98 265.54 (Kelvin) 317.07 353.50 369.93 412.95 454.49 472.82 507.01 561.54 602.95 651.13 723.96 872.68 884.74 1101.64 1206.85 1245.59 1313.16 1362.43 1444.10 1451.72 1457.42 1472.70 1499.01 1636.21 1700.72 1748.00 1821.19 1874.15 1953.36 1959.62 2024.27 2027.61 2031.53 2051.09 2092.79 2110.94 2121.58 2135.89 2151.54 2156.35 2164.22 2181.90 4240.92 4267.80 4393.47 4407.80 4432.80 4460.36 4504.66 4506.25 4511.32 4517.66 4538.52 5408.17 5517.14 Zero-point correction= 0.188897 (Hartree/Particle) Thermal correction to Energy= 0.200308 Thermal correction to Enthalpy= 0.201253 Thermal correction to Gibbs Free Energy= 0.152144 Sum of electronic and zero-point Energies= -461.848185 Sum of electronic and thermal Energies= -461.836774 Sum of electronic and thermal Enthalpies= -461.835830 Sum of electronic and thermal Free Energies= -461.884938 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.695 41.771 103.358 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.570 Rotational 0.889 2.981 29.241 Vibrational 123.918 35.809 32.170 Vibration 1 0.597 1.972 4.370 Vibration 2 0.605 1.946 3.370 Vibration 3 0.609 1.931 3.077 Vibration 4 0.621 1.893 2.568 Vibration 5 0.631 1.861 2.282 Vibration 6 0.647 1.810 1.956 Vibration 7 0.660 1.770 1.761 Vibration 8 0.667 1.751 1.681 Vibration 9 0.684 1.698 1.492 Vibration 10 0.703 1.643 1.331 Vibration 11 0.712 1.618 1.267 Vibration 12 0.729 1.570 1.155 Vibration 13 0.758 1.491 0.999 Vibration 14 0.782 1.429 0.895 Vibration 15 0.811 1.355 0.788 Vibration 16 0.858 1.243 0.650 Vibration 17 0.965 1.018 0.439 Vibration 18 0.974 1.000 0.425 Q Log10(Q) Ln(Q) Total Bot 0.104437D-69 -69.981146 -161.137544 Total V=0 0.804334D+17 16.905436 38.926205 Vib (Bot) 0.157845D-83 -83.801771 -192.960708 Vib (Bot) 1 0.329150D+01 0.517394 1.191343 Vib (Bot) 2 0.196320D+01 0.292964 0.674574 Vib (Bot) 3 0.168170D+01 0.225747 0.519802 Vib (Bot) 4 0.127648D+01 0.106015 0.244109 Vib (Bot) 5 0.108654D+01 0.036044 0.082995 Vib (Bot) 6 0.897440D+00 -0.046995 -0.108209 Vib (Bot) 7 0.795985D+00 -0.099095 -0.228175 Vib (Bot) 8 0.756505D+00 -0.121188 -0.279047 Vib (Bot) 9 0.667367D+00 -0.175635 -0.404415 Vib (Bot) 10 0.596544D+00 -0.224357 -0.516602 Vib (Bot) 11 0.569043D+00 -0.244855 -0.563799 Vib (Bot) 12 0.522748D+00 -0.281708 -0.648656 Vib (Bot) 13 0.459899D+00 -0.337338 -0.776749 Vib (Bot) 14 0.419296D+00 -0.377479 -0.869178 Vib (Bot) 15 0.378141D+00 -0.422346 -0.972487 Vib (Bot) 16 0.325711D+00 -0.487168 -1.121745 Vib (Bot) 17 0.244523D+00 -0.611680 -1.408446 Vib (Bot) 18 0.239092D+00 -0.621435 -1.430908 Vib (V=0) 0.121566D+04 3.084812 7.103042 Vib (V=0) 1 0.382926D+01 0.583115 1.342672 Vib (V=0) 2 0.252587D+01 0.402411 0.926585 Vib (V=0) 3 0.225445D+01 0.353041 0.812907 Vib (V=0) 4 0.187092D+01 0.272054 0.626428 Vib (V=0) 5 0.169606D+01 0.229442 0.528309 Vib (V=0) 6 0.152733D+01 0.183932 0.423518 Vib (V=0) 7 0.144000D+01 0.158361 0.364640 Vib (V=0) 8 0.140681D+01 0.148235 0.341323 Vib (V=0) 9 0.133389D+01 0.125121 0.288103 Vib (V=0) 10 0.127837D+01 0.106658 0.245588 Vib (V=0) 11 0.125750D+01 0.099509 0.229128 Vib (V=0) 12 0.122337D+01 0.087558 0.201610 Vib (V=0) 13 0.117934D+01 0.071640 0.164957 Vib (V=0) 14 0.115254D+01 0.061656 0.141969 Vib (V=0) 15 0.112689D+01 0.051881 0.119461 Vib (V=0) 16 0.109673D+01 0.040100 0.092334 Vib (V=0) 17 0.105659D+01 0.023906 0.055046 Vib (V=0) 18 0.105422D+01 0.022933 0.052805 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.603471D+08 7.780656 17.915623 Rotational 0.548199D+06 5.738938 13.214394 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000642 -0.000002581 -0.000002363 2 6 -0.000003682 -0.000010192 -0.000005097 3 1 0.000004375 -0.000004696 -0.000001187 4 1 0.000002649 -0.000005220 0.000002832 5 6 -0.000002403 0.000010588 0.000002082 6 6 -0.000000893 0.000012594 0.000012844 7 1 -0.000002269 -0.000000492 -0.000001371 8 1 0.000003951 0.000002793 -0.000001388 9 6 0.000012005 -0.000003541 -0.000013773 10 6 0.000008255 0.000007288 0.000006010 11 1 0.000000734 0.000003005 -0.000004623 12 1 -0.000005171 0.000008407 -0.000001450 13 1 -0.000006488 -0.000000067 0.000004315 14 6 -0.000005611 -0.000002590 0.000000716 15 1 -0.000003232 -0.000003624 0.000002099 16 1 -0.000000674 0.000001471 0.000000690 17 1 -0.000000040 -0.000000374 0.000002678 18 8 0.000019866 0.000014332 0.000017219 19 8 -0.000036407 -0.000009997 -0.000019386 20 1 0.000011052 0.000004039 0.000000945 21 8 0.000016103 -0.000007687 -0.000010027 22 1 -0.000012763 -0.000013455 0.000008235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036407 RMS 0.000008842 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032411 RMS 0.000008587 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 --- 0.00161 0.00191 0.00284 0.00368 0.00537 Eigenvalues --- 0.00884 0.01125 0.01354 0.02506 0.03953 Eigenvalues --- 0.04195 0.04413 0.04471 0.04515 0.04610 Eigenvalues --- 0.04682 0.05613 0.05669 0.06793 0.07566 Eigenvalues --- 0.08213 0.11365 0.12137 0.12187 0.12587 Eigenvalues --- 0.13064 0.13199 0.14101 0.14176 0.14555 Eigenvalues --- 0.14862 0.17562 0.18094 0.18927 0.19205 Eigenvalues --- 0.19767 0.21187 0.24219 0.25458 0.27307 Eigenvalues --- 0.28619 0.30816 0.31316 0.31403 0.33212 Eigenvalues --- 0.33463 0.34026 0.34083 0.34168 0.34252 Eigenvalues --- 0.34381 0.34655 0.34754 0.34825 0.35071 Eigenvalues --- 0.41407 0.43881 0.44972 0.51574 0.52718 Angle between quadratic step and forces= 78.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00095802 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06062 0.00000 0.00000 0.00001 0.00001 2.06063 R2 2.05933 0.00000 0.00000 0.00001 0.00001 2.05934 R3 2.05865 0.00000 0.00000 0.00001 0.00001 2.05866 R4 2.87518 0.00002 0.00000 0.00004 0.00004 2.87522 R5 2.90859 -0.00001 0.00000 0.00002 0.00002 2.90861 R6 2.87307 0.00001 0.00000 0.00001 0.00001 2.87308 R7 2.73747 0.00001 0.00000 0.00002 0.00002 2.73749 R8 2.06083 0.00000 0.00000 0.00000 0.00000 2.06083 R9 2.08231 0.00000 0.00000 0.00001 0.00001 2.08232 R10 2.82395 -0.00002 0.00000 -0.00008 -0.00008 2.82387 R11 2.80502 0.00000 0.00000 -0.00004 -0.00004 2.80498 R12 2.58003 -0.00002 0.00000 -0.00004 -0.00004 2.57999 R13 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05917 R14 2.07872 0.00000 0.00000 0.00000 0.00000 2.07872 R15 2.06014 0.00001 0.00000 0.00005 0.00005 2.06019 R16 2.06007 0.00000 0.00000 0.00001 0.00001 2.06008 R17 2.05704 0.00000 0.00000 0.00000 0.00000 2.05704 R18 2.05587 0.00000 0.00000 0.00001 0.00001 2.05588 R19 2.68697 -0.00003 0.00000 -0.00012 -0.00012 2.68685 R20 1.81825 0.00001 0.00000 0.00001 0.00001 1.81826 R21 1.82390 -0.00002 0.00000 -0.00003 -0.00003 1.82387 A1 1.89239 0.00000 0.00000 -0.00001 -0.00001 1.89238 A2 1.90444 0.00000 0.00000 0.00000 0.00000 1.90444 A3 1.93144 0.00000 0.00000 0.00002 0.00002 1.93146 A4 1.88084 -0.00001 0.00000 -0.00005 -0.00005 1.88078 A5 1.92093 0.00001 0.00000 0.00003 0.00003 1.92097 A6 1.93261 0.00000 0.00000 0.00000 0.00000 1.93261 A7 1.92921 0.00000 0.00000 -0.00001 -0.00001 1.92920 A8 1.95005 0.00000 0.00000 0.00002 0.00002 1.95007 A9 1.91291 0.00001 0.00000 0.00005 0.00005 1.91295 A10 1.95433 0.00000 0.00000 -0.00001 -0.00001 1.95432 A11 1.78046 -0.00001 0.00000 -0.00007 -0.00007 1.78039 A12 1.92977 0.00000 0.00000 0.00002 0.00002 1.92979 A13 1.87008 0.00001 0.00000 0.00004 0.00004 1.87012 A14 1.87541 0.00000 0.00000 -0.00009 -0.00009 1.87532 A15 2.02563 -0.00002 0.00000 -0.00010 -0.00010 2.02553 A16 1.85829 0.00000 0.00000 0.00002 0.00002 1.85831 A17 1.89553 0.00001 0.00000 0.00006 0.00006 1.89560 A18 1.93107 0.00001 0.00000 0.00008 0.00008 1.93115 A19 2.10570 0.00003 0.00000 0.00037 0.00037 2.10607 A20 2.05600 -0.00002 0.00000 -0.00004 -0.00004 2.05596 A21 1.97636 0.00000 0.00000 -0.00004 -0.00004 1.97632 A22 1.93674 0.00000 0.00000 -0.00001 -0.00001 1.93672 A23 1.95295 0.00000 0.00000 0.00000 0.00000 1.95296 A24 1.92761 0.00001 0.00000 0.00009 0.00009 1.92770 A25 1.87905 0.00000 0.00000 0.00007 0.00007 1.87911 A26 1.89504 0.00000 0.00000 -0.00004 -0.00004 1.89500 A27 1.86995 0.00000 0.00000 -0.00011 -0.00011 1.86984 A28 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A29 1.93243 0.00000 0.00000 0.00000 0.00000 1.93243 A30 1.93315 0.00000 0.00000 0.00002 0.00002 1.93317 A31 1.88832 0.00000 0.00000 -0.00001 -0.00001 1.88831 A32 1.89446 0.00000 0.00000 0.00001 0.00001 1.89447 A33 1.90490 0.00000 0.00000 -0.00003 -0.00003 1.90487 A34 1.93079 0.00002 0.00000 0.00006 0.00006 1.93085 A35 1.76766 0.00002 0.00000 0.00010 0.00010 1.76776 A36 1.89330 -0.00002 0.00000 -0.00006 -0.00006 1.89323 D1 0.95491 0.00000 0.00000 -0.00013 -0.00013 0.95478 D2 -3.13943 0.00000 0.00000 -0.00013 -0.00013 -3.13956 D3 -0.99417 0.00001 0.00000 -0.00007 -0.00007 -0.99424 D4 -1.13643 0.00000 0.00000 -0.00016 -0.00016 -1.13659 D5 1.05241 0.00000 0.00000 -0.00016 -0.00016 1.05226 D6 -3.08551 0.00000 0.00000 -0.00009 -0.00009 -3.08560 D7 3.06902 0.00000 0.00000 -0.00012 -0.00012 3.06890 D8 -1.02532 0.00000 0.00000 -0.00012 -0.00012 -1.02544 D9 1.11994 0.00001 0.00000 -0.00005 -0.00005 1.11989 D10 0.97254 0.00000 0.00000 -0.00028 -0.00028 0.97226 D11 -1.01860 0.00000 0.00000 -0.00027 -0.00027 -1.01887 D12 3.09321 0.00000 0.00000 -0.00023 -0.00023 3.09298 D13 -1.21389 0.00000 0.00000 -0.00029 -0.00029 -1.21418 D14 3.07815 0.00000 0.00000 -0.00029 -0.00029 3.07787 D15 0.90678 0.00000 0.00000 -0.00025 -0.00025 0.90653 D16 3.00559 0.00000 0.00000 -0.00026 -0.00026 3.00533 D17 1.01445 0.00000 0.00000 -0.00026 -0.00026 1.01419 D18 -1.15692 0.00000 0.00000 -0.00022 -0.00022 -1.15714 D19 -1.11325 0.00000 0.00000 -0.00021 -0.00021 -1.11346 D20 3.09021 0.00000 0.00000 -0.00020 -0.00020 3.09001 D21 0.97451 0.00000 0.00000 -0.00018 -0.00018 0.97433 D22 1.06165 0.00000 0.00000 -0.00021 -0.00021 1.06144 D23 -1.01808 0.00000 0.00000 -0.00020 -0.00020 -1.01827 D24 -3.13378 0.00000 0.00000 -0.00018 -0.00018 -3.13396 D25 3.03431 -0.00001 0.00000 -0.00029 -0.00029 3.03401 D26 0.95458 -0.00001 0.00000 -0.00028 -0.00028 0.95430 D27 -1.16112 -0.00001 0.00000 -0.00026 -0.00026 -1.16138 D28 -1.17874 0.00000 0.00000 -0.00011 -0.00011 -1.17885 D29 3.05962 0.00000 0.00000 -0.00009 -0.00009 3.05953 D30 0.97848 0.00000 0.00000 -0.00004 -0.00004 0.97844 D31 -2.70417 0.00000 0.00000 0.00041 0.00041 -2.70376 D32 1.02760 -0.00001 0.00000 -0.00011 -0.00011 1.02749 D33 -0.59710 0.00000 0.00000 0.00044 0.00044 -0.59666 D34 3.13467 -0.00001 0.00000 -0.00008 -0.00008 3.13459 D35 1.43659 0.00000 0.00000 0.00055 0.00055 1.43713 D36 -1.11482 0.00000 0.00000 0.00003 0.00003 -1.11480 D37 0.80740 0.00000 0.00000 -0.00282 -0.00282 0.80457 D38 -1.29183 0.00000 0.00000 -0.00290 -0.00290 -1.29473 D39 2.90985 0.00000 0.00000 -0.00282 -0.00282 2.90703 D40 -2.89958 -0.00001 0.00000 -0.00233 -0.00233 -2.90191 D41 1.28438 -0.00001 0.00000 -0.00241 -0.00241 1.28197 D42 -0.79712 -0.00001 0.00000 -0.00233 -0.00233 -0.79945 D43 -0.42961 0.00000 0.00000 0.00007 0.00007 -0.42954 D44 -3.02313 -0.00001 0.00000 -0.00055 -0.00055 -3.02368 D45 1.88777 0.00000 0.00000 0.00022 0.00022 1.88799 Item Value Threshold Converged? 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THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 7 days 11 hours 47 minutes 34.7 seconds. File lengths (MBytes): RWF= 1241 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 9 14:42:31 2018.