Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/rds/general/user/rzepa/home/run/10076224/Gau-2561949.inp" -scrdir="/rds/general/user/rzepa/home/run/10076224/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 2561950. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-Mar-2021 ****************************************** %nprocshared=20 Will use up to 20 processors via shared memory. %mem=84600MB %NoSave %Chk=/var/tmp/pbs.3298266.pbs/chk.chk %rwf=/var/tmp/pbs.3298266.pbs/rwf ---------------------------------------------------------------------- # opt(calcfc,cartesian) freq wb97xd scrf=(cpcm,solvent=water) def2svp pop=all ---------------------------------------------------------------------- 1/10=4,18=10,26=3,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=43,7=101,11=2,25=1,30=1,70=2101,71=2,72=1,74=-58,140=1/1,2,3; 4//1; 5/5=2,38=5,53=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=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1,96=-1/1; 7/7=1,10=1,25=1/1,2,3,16; 1/10=4,18=10,26=3/3(2); 2/29=1/2; 99/12=1/99; 2/29=1/2; 3/5=43,7=101,11=2,25=1,30=1,70=2105,71=1,72=1,74=-58/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7/7=1/1,2,3,16; 1/18=10,26=3/3(-5); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,96=-1/1; 99/9=1,12=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.76951 -0.74185 -0.84655 O 2.78664 -0.5848 -0.48841 C 2.75187 0.81866 -0.60593 H 3.73388 1.27959 -0.39463 H 2.42681 1.14738 -1.60939 H 2.02292 1.1991 0.12383 C -0.44389 -0.27403 -1.37369 H -0.42393 -0.47269 -2.45841 H -0.32577 0.80296 -1.21077 H 0.40088 -0.81561 -0.92623 O -2.6776 0.03834 -0.6045 H -2.28082 1.74475 -0.52826 H 3.3498 -0.93705 -1.18422 O -0.593 -0.58234 1.7939 C 0.60649 -1.23801 2.10187 H 1.02629 -0.92056 3.0767 H 0.40646 -2.31941 2.17187 H 1.38553 -1.09231 1.33201 C -1.95476 -2.22058 -0.66571 H -1.51412 -2.78415 -1.50119 H -1.4142 -2.49686 0.2533 H -3.01809 -2.46534 -0.54863 O -1.91724 2.64707 -0.38094 H -1.68148 2.9636 -1.25976 H -0.60182 2.34567 0.69126 O 0.09285 2.02085 1.31097 H 0.00766 2.57658 2.09289 H -0.38186 0.36104 1.63863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 94 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -1.769506 -0.741854 -0.846549 2 2 O 0 2.786642 -0.584795 -0.488412 3 3 C 0 2.751873 0.818658 -0.605929 4 4 H 0 3.733880 1.279590 -0.394630 5 5 H 0 2.426810 1.147377 -1.609394 6 6 H 0 2.022917 1.199097 0.123825 7 7 C 0 -0.443891 -0.274034 -1.373686 8 8 H 0 -0.423927 -0.472687 -2.458405 9 9 H 0 -0.325766 0.802964 -1.210767 10 10 H 0 0.400878 -0.815610 -0.926228 11 11 O 0 -2.677604 0.038344 -0.604496 12 12 H 0 -2.280819 1.744753 -0.528260 13 13 H 0 3.349797 -0.937045 -1.184223 14 14 O 0 -0.592996 -0.582343 1.793902 15 15 C 0 0.606487 -1.238014 2.101867 16 16 H 0 1.026294 -0.920564 3.076697 17 17 H 0 0.406461 -2.319411 2.171866 18 18 H 0 1.385526 -1.092305 1.332010 19 19 C 0 -1.954760 -2.220580 -0.665712 20 20 H 0 -1.514123 -2.784147 -1.501191 21 21 H 0 -1.414199 -2.496859 0.253298 22 22 H 0 -3.018087 -2.465340 -0.548634 23 23 O 0 -1.917242 2.647066 -0.380935 24 24 H 0 -1.681479 2.963602 -1.259756 25 25 H 0 -0.601818 2.345673 0.691260 26 26 O 0 0.092849 2.020846 1.310970 27 27 H 0 0.007658 2.576581 2.092890 28 28 H 0 -0.381855 0.361035 1.638625 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.769506 -0.741854 -0.846549 2 8 0 2.786642 -0.584795 -0.488412 3 6 0 2.751873 0.818658 -0.605929 4 1 0 3.733880 1.279590 -0.394630 5 1 0 2.426810 1.147377 -1.609394 6 1 0 2.022917 1.199097 0.123825 7 6 0 -0.443891 -0.274034 -1.373686 8 1 0 -0.423927 -0.472687 -2.458405 9 1 0 -0.325766 0.802964 -1.210767 10 1 0 0.400878 -0.815610 -0.926228 11 8 0 -2.677604 0.038344 -0.604496 12 1 0 -2.280819 1.744753 -0.528260 13 1 0 3.349797 -0.937045 -1.184223 14 8 0 -0.592996 -0.582343 1.793902 15 6 0 0.606487 -1.238014 2.101867 16 1 0 1.026294 -0.920564 3.076697 17 1 0 0.406461 -2.319411 2.171866 18 1 0 1.385526 -1.092305 1.332010 19 6 0 -1.954760 -2.220580 -0.665712 20 1 0 -1.514123 -2.784147 -1.501191 21 1 0 -1.414199 -2.496859 0.253298 22 1 0 -3.018087 -2.465340 -0.548634 23 8 0 -1.917242 2.647066 -0.380935 24 1 0 -1.681479 2.963602 -1.259756 25 1 0 -0.601818 2.345673 0.691260 26 8 0 0.092849 2.020846 1.310970 27 1 0 0.007658 2.576581 2.092890 28 1 0 -0.381855 0.361035 1.638625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.572900 0.000000 3 C 4.789151 1.408794 0.000000 4 H 5.880283 2.093319 1.105189 0.000000 5 H 4.664782 2.094397 1.104837 1.789291 0.000000 6 H 4.369369 2.034793 1.099387 1.789600 1.780408 7 C 1.501327 3.364019 3.463572 4.563559 3.211992 8 H 2.116864 3.768447 3.896786 4.961552 3.387053 9 H 2.145577 3.483498 3.136549 4.168210 2.802534 10 H 2.173098 2.436561 2.881076 3.972576 2.902488 11 O 1.221450 5.500887 5.485263 6.533901 5.319287 12 H 2.558508 5.577414 5.117780 6.034139 4.866978 13 H 5.134139 0.961965 1.942789 2.384208 2.318942 14 O 2.895099 4.078102 4.348579 5.194066 4.867605 15 C 3.818989 3.448089 4.020540 4.727728 4.772539 16 H 4.820819 3.990184 4.423149 4.921566 5.310111 17 H 4.041577 3.968782 4.802560 5.532759 5.513470 18 H 3.850086 2.352579 3.045372 3.757917 3.840873 19 C 1.501217 5.018777 5.602940 6.684706 5.606409 20 H 2.159800 4.935529 5.655123 6.729039 5.567723 21 H 2.101416 4.674739 5.393244 6.417484 5.612791 22 H 2.148979 6.102045 6.639304 7.722517 6.619958 23 O 3.423945 5.708152 5.019396 5.814238 4.756991 24 H 3.729463 5.757621 4.968187 5.736763 4.505437 25 H 3.641590 4.632594 3.906625 4.594994 3.987670 26 O 3.969353 4.157362 3.491442 4.088476 3.839121 27 H 4.776047 4.937628 4.231387 4.664190 4.647777 28 H 3.052545 3.931699 3.881713 4.681575 4.365382 6 7 8 9 10 6 H 0.000000 7 C 3.240030 0.000000 8 H 3.930626 1.102940 0.000000 9 H 2.730269 1.095637 1.787043 0.000000 10 H 2.791535 1.098707 1.773546 1.796874 0.000000 11 O 4.896192 2.383004 2.962632 2.546242 3.210888 12 H 4.386924 2.857368 3.477146 2.274866 3.728986 13 H 2.834555 3.855846 4.010008 4.066706 2.962673 14 O 3.578503 3.186048 4.257079 3.319416 2.905393 15 C 3.443608 3.756597 4.737463 4.001029 3.064320 16 H 3.769041 4.731316 5.739433 4.814661 4.052847 17 H 4.380331 4.180623 5.053647 4.661286 3.443782 18 H 2.667677 3.367065 4.245620 3.603648 2.479058 19 C 5.304665 2.563785 2.934677 3.477431 2.755148 20 H 5.569341 2.731725 2.729035 3.789974 2.805878 21 H 5.048824 2.920535 3.525797 3.770544 2.740873 22 H 6.268335 3.479801 3.787817 4.285887 3.814906 23 O 4.228031 3.418939 4.034691 2.573350 4.202517 24 H 4.330164 3.467981 3.850491 2.551218 4.327805 25 H 2.919906 3.339432 4.230270 2.464521 3.689902 26 O 2.410342 3.572386 4.548951 2.831542 3.625661 27 H 3.136231 4.510771 5.495324 3.764444 4.558142 28 H 2.963089 3.079152 4.181210 2.884005 2.928419 11 12 13 14 15 11 O 0.000000 12 H 1.753591 0.000000 13 H 6.133272 6.271058 0.000000 14 O 3.237770 3.695478 4.953853 0.000000 15 C 4.442831 4.914367 4.291238 1.401252 0.000000 16 H 5.309383 5.571053 4.853285 2.093336 1.107838 17 H 4.772699 5.570420 4.673061 2.039406 1.101966 18 H 4.640846 4.995156 3.195918 2.094745 1.104904 19 C 2.372549 3.981089 5.482211 3.253909 3.896783 20 H 3.181856 4.695248 5.212482 4.068667 4.457526 21 H 2.959604 4.399220 5.214896 2.590986 3.014145 22 H 2.527347 4.274209 6.579484 3.861893 4.655000 23 O 2.726456 0.983901 6.421279 4.112496 5.256174 24 H 3.158918 1.542688 6.366670 4.804513 5.847125 25 H 3.363278 2.160412 5.468906 3.128766 4.036412 26 O 3.908290 3.015509 5.057946 2.734995 3.392567 27 H 4.574841 3.577638 5.852771 3.229393 3.861323 28 H 3.225862 3.196268 4.855791 0.979109 1.936071 16 17 18 19 20 16 H 0.000000 17 H 1.777550 0.000000 18 H 1.789546 1.780369 0.000000 19 C 4.958059 3.692828 4.052334 0.000000 20 H 5.557312 4.170848 4.392872 1.099906 0.000000 21 H 4.051209 2.650885 3.312831 1.101415 1.780660 22 H 5.646802 4.376065 4.981351 1.097396 1.808566 23 O 5.774739 6.048329 5.274974 4.876114 5.560176 24 H 6.420561 6.636697 5.707377 5.225257 5.755251 25 H 4.359973 4.997182 4.022411 4.952019 5.652804 26 O 3.555419 4.435913 3.370929 5.107805 5.794702 27 H 3.772999 4.912842 3.992265 5.871433 6.631036 28 H 2.386091 2.844394 2.308646 3.801149 4.586136 21 22 23 24 25 21 H 0.000000 22 H 1.793473 0.000000 23 O 5.207232 5.232273 0.000000 24 H 5.672513 5.636100 0.963382 0.000000 25 H 4.929695 5.524630 1.723595 2.313864 0.000000 26 O 4.878475 5.767314 2.700955 3.262769 0.985959 27 H 5.580822 6.446220 3.135286 3.774017 1.545751 28 H 3.339524 4.440970 3.414963 4.106457 2.210129 26 27 28 26 O 0.000000 27 H 0.963067 0.000000 28 H 1.757178 2.294934 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 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 6 0 -1.669859 -0.777903 -0.669419 2 8 0 2.895154 -0.750627 -0.936482 3 6 0 2.883601 0.652217 -1.065304 4 1 0 3.897643 1.086096 -0.995230 5 1 0 2.433982 0.981902 -2.019147 6 1 0 2.271788 1.059783 -0.247853 7 6 0 -0.416051 -0.353291 -1.377694 8 1 0 -0.549696 -0.561460 -2.452534 9 1 0 -0.247008 0.721129 -1.245527 10 1 0 0.466502 -0.915498 -1.042760 11 8 0 -2.514492 0.030398 -0.315604 12 1 0 -2.063873 1.725102 -0.314908 13 1 0 3.348189 -1.124906 -1.698093 14 8 0 -0.140330 -0.630758 1.784250 15 6 0 1.071303 -1.318499 1.934129 16 1 0 1.628750 -1.005309 2.838823 17 1 0 0.852794 -2.392992 2.043893 18 1 0 1.741828 -1.201951 1.063711 19 6 0 -1.869640 -2.249051 -0.447014 20 1 0 -1.562834 -2.832144 -1.327733 21 1 0 -1.216683 -2.533299 0.393203 22 1 0 -2.913443 -2.461757 -0.183365 23 8 0 -1.658734 2.617639 -0.229452 24 1 0 -1.536323 2.919851 -1.135978 25 1 0 -0.218259 2.286996 0.657391 26 8 0 0.545148 1.947244 1.180739 27 1 0 0.582810 2.511711 1.960133 28 1 0 0.073733 0.304746 1.590180 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9048746 0.6660362 0.5749481 Standard basis: def2SVP (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 618.1899277038 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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 = 618.1717901557 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6390 LenP2D= 16507. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.82D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+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. Inv3: Mode=1 IEnd= 13116843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2081. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2060 1520. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2081. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2091 81. Error on total polarization charges = 0.00753 SCF Done: E(RwB97XD) = -576.905053849 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6390 LenP2D= 16507. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=733302169. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 9.41D-15 1.15D-09 XBig12= 9.25D-02 7.88D-02. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.41D-15 1.15D-09 XBig12= 2.30D-02 7.65D-02. 81 vectors produced by pass 2 Test12= 9.41D-15 1.15D-09 XBig12= 4.24D-04 4.25D-03. 81 vectors produced by pass 3 Test12= 9.41D-15 1.15D-09 XBig12= 2.87D-06 2.17D-04. 81 vectors produced by pass 4 Test12= 9.41D-15 1.15D-09 XBig12= 1.39D-08 1.08D-05. 81 vectors produced by pass 5 Test12= 9.41D-15 1.15D-09 XBig12= 6.52D-11 6.58D-07. 52 vectors produced by pass 6 Test12= 9.41D-15 1.15D-09 XBig12= 2.67D-13 4.38D-08. 6 vectors produced by pass 7 Test12= 9.41D-15 1.15D-09 XBig12= 9.86D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 544 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.25789 -19.25652 -19.25552 -19.25137 -19.22755 Alpha occ. eigenvalues -- -10.39815 -10.33002 -10.32140 -10.29614 -10.29303 Alpha occ. eigenvalues -- -1.14314 -1.10803 -1.09845 -1.08746 -1.07617 Alpha occ. eigenvalues -- -0.86074 -0.79761 -0.76294 -0.74897 -0.63446 Alpha occ. eigenvalues -- -0.61415 -0.60451 -0.59571 -0.58076 -0.55248 Alpha occ. eigenvalues -- -0.55070 -0.54566 -0.52015 -0.51674 -0.50269 Alpha occ. eigenvalues -- -0.49597 -0.49464 -0.47799 -0.47524 -0.45938 Alpha occ. eigenvalues -- -0.45770 -0.43759 -0.41649 -0.41189 -0.39828 Alpha occ. eigenvalues -- -0.37907 -0.35761 -0.34684 -0.33687 Alpha virt. eigenvalues -- 0.05775 0.12494 0.14800 0.15942 0.16815 Alpha virt. eigenvalues -- 0.18595 0.19243 0.20187 0.21388 0.22025 Alpha virt. eigenvalues -- 0.22729 0.24038 0.24147 0.25594 0.26048 Alpha virt. eigenvalues -- 0.27672 0.28498 0.29331 0.30559 0.31658 Alpha virt. eigenvalues -- 0.33609 0.36145 0.37839 0.40948 0.49766 Alpha virt. eigenvalues -- 0.51892 0.52682 0.54800 0.56874 0.57205 Alpha virt. eigenvalues -- 0.57848 0.59432 0.60593 0.61140 0.62418 Alpha virt. eigenvalues -- 0.62828 0.67443 0.68358 0.69057 0.69996 Alpha virt. eigenvalues -- 0.71393 0.72100 0.72800 0.73735 0.74928 Alpha virt. eigenvalues -- 0.75334 0.75344 0.76507 0.77031 0.77118 Alpha virt. eigenvalues -- 0.78228 0.79127 0.79883 0.81623 0.81979 Alpha virt. eigenvalues -- 0.83567 0.84419 0.87124 0.89210 0.89633 Alpha virt. eigenvalues -- 0.92925 1.02472 1.04078 1.05636 1.07077 Alpha virt. eigenvalues -- 1.08638 1.09483 1.10093 1.13330 1.13904 Alpha virt. eigenvalues -- 1.15086 1.18481 1.19898 1.22021 1.22896 Alpha virt. eigenvalues -- 1.24653 1.28832 1.31414 1.33354 1.36935 Alpha virt. eigenvalues -- 1.38130 1.40320 1.42172 1.44574 1.45187 Alpha virt. eigenvalues -- 1.48250 1.49707 1.51021 1.51537 1.52823 Alpha virt. eigenvalues -- 1.55108 1.56473 1.58720 1.60539 1.61246 Alpha virt. eigenvalues -- 1.62221 1.63055 1.64393 1.65187 1.66897 Alpha virt. eigenvalues -- 1.69545 1.70999 1.71728 1.72643 1.74777 Alpha virt. eigenvalues -- 1.77855 1.82834 1.83758 1.84513 1.87044 Alpha virt. eigenvalues -- 1.88035 1.88298 1.89727 1.90187 1.90861 Alpha virt. eigenvalues -- 1.91108 1.91765 1.93098 1.93939 1.95439 Alpha virt. eigenvalues -- 1.96718 1.99245 2.00389 2.04885 2.07860 Alpha virt. eigenvalues -- 2.10223 2.11001 2.15239 2.17506 2.26470 Alpha virt. eigenvalues -- 2.27818 2.29742 2.30731 2.33292 2.34258 Alpha virt. eigenvalues -- 2.39261 2.41502 2.43379 2.43819 2.45252 Alpha virt. eigenvalues -- 2.45494 2.47459 2.49101 2.55378 2.56868 Alpha virt. eigenvalues -- 2.57622 2.58968 2.65260 2.74823 2.75130 Alpha virt. eigenvalues -- 2.75897 2.77617 2.81696 2.84563 2.90642 Alpha virt. eigenvalues -- 2.92233 2.93047 2.94411 2.95556 2.98007 Alpha virt. eigenvalues -- 3.00888 3.01300 3.03711 3.04374 3.04956 Alpha virt. eigenvalues -- 3.05605 3.08897 3.11967 3.13768 3.16764 Alpha virt. eigenvalues -- 3.19305 3.23577 3.25171 3.26262 3.27916 Alpha virt. eigenvalues -- 3.28222 3.41385 3.43347 3.45555 3.58554 Alpha virt. eigenvalues -- 3.64565 3.71786 3.86151 3.91472 3.93598 Alpha virt. eigenvalues -- 3.94697 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.671525 0.000416 0.000090 0.000007 -0.000000 -0.000200 2 O 0.000416 7.774063 0.288844 -0.025862 -0.026494 -0.031899 3 C 0.000090 0.288844 4.503728 0.393011 0.400634 0.369792 4 H 0.000007 -0.025862 0.393011 0.664075 -0.036266 -0.023366 5 H -0.000000 -0.026494 0.400634 -0.036266 0.665710 -0.029401 6 H -0.000200 -0.031899 0.369792 -0.023366 -0.029401 0.639967 7 C 0.354698 -0.013052 0.003208 -0.000183 0.001285 0.000959 8 H 0.000264 0.000216 -0.000243 -0.000004 0.000132 0.000107 9 H -0.012572 -0.000916 0.000487 -0.000134 0.001210 0.001636 10 H -0.004731 0.038405 -0.005947 0.001309 -0.004269 -0.003401 11 O 0.599006 -0.000000 -0.000001 -0.000000 0.000001 -0.000006 12 H -0.010340 0.000000 0.000013 0.000001 -0.000002 -0.000062 13 H -0.000009 0.325962 -0.023003 -0.005197 -0.007578 0.008195 14 O 0.028433 0.000055 -0.000229 0.000001 0.000011 0.000668 15 C -0.002378 -0.013386 -0.000227 -0.000092 -0.000279 0.005872 16 H 0.000296 0.000159 -0.000034 0.000002 0.000004 0.000029 17 H -0.000824 0.000226 -0.000020 0.000002 0.000000 0.000013 18 H -0.000329 0.040011 -0.002244 0.000198 0.001328 -0.009432 19 C 0.361382 -0.000034 0.000002 -0.000000 -0.000000 -0.000006 20 H -0.014783 0.000004 0.000001 0.000000 -0.000000 -0.000001 21 H 0.002836 -0.000017 -0.000002 -0.000000 0.000002 -0.000003 22 H -0.008915 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 O 0.003032 0.000000 -0.000002 -0.000000 -0.000027 -0.000126 24 H 0.000129 0.000000 -0.000002 0.000000 -0.000008 -0.000007 25 H 0.001148 0.000005 0.000580 -0.000007 -0.000017 -0.002239 26 O -0.000488 0.000043 -0.013872 0.000159 0.000107 0.044954 27 H -0.000032 -0.000004 0.000580 -0.000016 -0.000000 -0.002053 28 H -0.000243 0.000028 0.000705 0.000001 -0.000029 -0.001761 7 8 9 10 11 12 1 C 0.354698 0.000264 -0.012572 -0.004731 0.599006 -0.010340 2 O -0.013052 0.000216 -0.000916 0.038405 -0.000000 0.000000 3 C 0.003208 -0.000243 0.000487 -0.005947 -0.000001 0.000013 4 H -0.000183 -0.000004 -0.000134 0.001309 -0.000000 0.000001 5 H 0.001285 0.000132 0.001210 -0.004269 0.000001 -0.000002 6 H 0.000959 0.000107 0.001636 -0.003401 -0.000006 -0.000062 7 C 4.862304 0.358456 0.343624 0.345217 -0.079799 -0.002856 8 H 0.358456 0.581844 -0.011765 -0.007526 0.000826 0.000157 9 H 0.343624 -0.011765 0.644098 -0.017474 -0.003720 -0.001038 10 H 0.345217 -0.007526 -0.017474 0.588461 0.002630 0.000183 11 O -0.079799 0.000826 -0.003720 0.002630 7.820814 0.067080 12 H -0.002856 0.000157 -0.001038 0.000183 0.067080 0.462986 13 H 0.000311 0.000001 0.000020 -0.000631 0.000000 0.000000 14 O 0.000999 0.000427 -0.001224 0.003023 -0.002464 -0.000059 15 C 0.001615 0.000002 -0.000167 0.000508 0.000002 -0.000026 16 H 0.000047 0.000006 -0.000018 0.000135 -0.000009 -0.000000 17 H 0.000177 -0.000002 -0.000000 0.000167 0.000013 -0.000002 18 H -0.002506 -0.000218 0.000353 -0.000074 0.000025 -0.000001 19 C -0.116523 -0.001854 0.009394 0.003255 -0.075128 0.001806 20 H 0.002823 0.000979 0.000115 -0.001602 0.002175 -0.000066 21 H -0.001203 0.000097 -0.000233 0.000517 -0.000418 -0.000097 22 H 0.010701 -0.000469 -0.000410 -0.000188 0.008071 -0.000074 23 O -0.010069 -0.000018 0.027808 0.000056 -0.022720 0.323749 24 H -0.000740 0.000004 0.004519 0.000033 0.000846 -0.019370 25 H -0.001325 0.000054 0.001018 0.000016 0.000603 -0.010476 26 O -0.000741 0.000030 0.003383 -0.000201 -0.000098 0.003035 27 H 0.000136 -0.000005 -0.000387 0.000013 -0.000007 -0.000002 28 H -0.001089 0.000057 0.000597 -0.000610 0.001481 0.000988 13 14 15 16 17 18 1 C -0.000009 0.028433 -0.002378 0.000296 -0.000824 -0.000329 2 O 0.325962 0.000055 -0.013386 0.000159 0.000226 0.040011 3 C -0.023003 -0.000229 -0.000227 -0.000034 -0.000020 -0.002244 4 H -0.005197 0.000001 -0.000092 0.000002 0.000002 0.000198 5 H -0.007578 0.000011 -0.000279 0.000004 0.000000 0.001328 6 H 0.008195 0.000668 0.005872 0.000029 0.000013 -0.009432 7 C 0.000311 0.000999 0.001615 0.000047 0.000177 -0.002506 8 H 0.000001 0.000427 0.000002 0.000006 -0.000002 -0.000218 9 H 0.000020 -0.001224 -0.000167 -0.000018 -0.000000 0.000353 10 H -0.000631 0.003023 0.000508 0.000135 0.000167 -0.000074 11 O 0.000000 -0.002464 0.000002 -0.000009 0.000013 0.000025 12 H 0.000000 -0.000059 -0.000026 -0.000000 -0.000002 -0.000001 13 H 0.507183 -0.000010 0.000568 -0.000016 -0.000014 -0.002344 14 O -0.000010 7.863308 0.315041 -0.029663 -0.036609 -0.031598 15 C 0.000568 0.315041 4.486292 0.394250 0.390781 0.365920 16 H -0.000016 -0.029663 0.394250 0.698377 -0.034516 -0.037862 17 H -0.000014 -0.036609 0.390781 -0.034516 0.674766 -0.027492 18 H -0.002344 -0.031598 0.365920 -0.037862 -0.027492 0.682009 19 C 0.000002 -0.015925 0.000275 -0.000147 0.001324 0.000041 20 H 0.000000 0.000259 -0.000060 0.000003 -0.000108 0.000036 21 H -0.000001 0.016238 -0.000256 0.000426 -0.001468 0.000052 22 H 0.000000 0.000081 0.000018 0.000000 -0.000011 -0.000001 23 O 0.000000 -0.000041 0.000002 0.000000 0.000000 0.000002 24 H -0.000000 0.000004 0.000001 -0.000000 -0.000000 -0.000000 25 H 0.000000 0.001996 -0.000072 0.000029 0.000006 -0.000110 26 O -0.000007 -0.025396 -0.000454 0.000389 -0.000050 0.000092 27 H 0.000001 0.001194 0.000077 -0.000072 0.000012 -0.000029 28 H 0.000001 0.319564 -0.033617 -0.006117 0.006807 0.000219 19 20 21 22 23 24 1 C 0.361382 -0.014783 0.002836 -0.008915 0.003032 0.000129 2 O -0.000034 0.000004 -0.000017 -0.000000 0.000000 0.000000 3 C 0.000002 0.000001 -0.000002 0.000000 -0.000002 -0.000002 4 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 5 H -0.000000 -0.000000 0.000002 0.000000 -0.000027 -0.000008 6 H -0.000006 -0.000001 -0.000003 0.000000 -0.000126 -0.000007 7 C -0.116523 0.002823 -0.001203 0.010701 -0.010069 -0.000740 8 H -0.001854 0.000979 0.000097 -0.000469 -0.000018 0.000004 9 H 0.009394 0.000115 -0.000233 -0.000410 0.027808 0.004519 10 H 0.003255 -0.001602 0.000517 -0.000188 0.000056 0.000033 11 O -0.075128 0.002175 -0.000418 0.008071 -0.022720 0.000846 12 H 0.001806 -0.000066 -0.000097 -0.000074 0.323749 -0.019370 13 H 0.000002 0.000000 -0.000001 0.000000 0.000000 -0.000000 14 O -0.015925 0.000259 0.016238 0.000081 -0.000041 0.000004 15 C 0.000275 -0.000060 -0.000256 0.000018 0.000002 0.000001 16 H -0.000147 0.000003 0.000426 0.000000 0.000000 -0.000000 17 H 0.001324 -0.000108 -0.001468 -0.000011 0.000000 -0.000000 18 H 0.000041 0.000036 0.000052 -0.000001 0.000002 -0.000000 19 C 4.764034 0.377562 0.362293 0.362501 -0.000022 0.000016 20 H 0.377562 0.592943 -0.009438 -0.017543 0.000001 -0.000001 21 H 0.362293 -0.009438 0.559627 -0.007715 0.000005 -0.000000 22 H 0.362501 -0.017543 -0.007715 0.599535 0.000003 -0.000002 23 O -0.000022 0.000001 0.000005 0.000003 7.627266 0.334767 24 H 0.000016 -0.000001 -0.000000 -0.000002 0.334767 0.485435 25 H 0.000002 -0.000000 -0.000010 -0.000000 0.082970 -0.006839 26 O 0.000010 0.000000 0.000016 0.000000 -0.027781 0.001053 27 H 0.000002 -0.000000 -0.000002 -0.000000 0.000037 0.000055 28 H 0.000577 0.000019 -0.000857 -0.000026 0.000403 -0.000090 25 26 27 28 1 C 0.001148 -0.000488 -0.000032 -0.000243 2 O 0.000005 0.000043 -0.000004 0.000028 3 C 0.000580 -0.013872 0.000580 0.000705 4 H -0.000007 0.000159 -0.000016 0.000001 5 H -0.000017 0.000107 -0.000000 -0.000029 6 H -0.002239 0.044954 -0.002053 -0.001761 7 C -0.001325 -0.000741 0.000136 -0.001089 8 H 0.000054 0.000030 -0.000005 0.000057 9 H 0.001018 0.003383 -0.000387 0.000597 10 H 0.000016 -0.000201 0.000013 -0.000610 11 O 0.000603 -0.000098 -0.000007 0.001481 12 H -0.010476 0.003035 -0.000002 0.000988 13 H 0.000000 -0.000007 0.000001 0.000001 14 O 0.001996 -0.025396 0.001194 0.319564 15 C -0.000072 -0.000454 0.000077 -0.033617 16 H 0.000029 0.000389 -0.000072 -0.006117 17 H 0.000006 -0.000050 0.000012 0.006807 18 H -0.000110 0.000092 -0.000029 0.000219 19 C 0.000002 0.000010 0.000002 0.000577 20 H -0.000000 0.000000 -0.000000 0.000019 21 H -0.000010 0.000016 -0.000002 -0.000857 22 H -0.000000 0.000000 -0.000000 -0.000026 23 O 0.082970 -0.027781 0.000037 0.000403 24 H -0.006839 0.001053 0.000055 -0.000090 25 H 0.472527 0.306083 -0.011507 -0.006626 26 O 0.306083 7.616087 0.324983 0.087693 27 H -0.011507 0.324983 0.497035 -0.003627 28 H -0.006626 0.087693 -0.003627 0.472273 Mulliken charges: 1 1 C 0.032582 2 O -0.356774 3 C 0.084150 4 H 0.032364 5 H 0.033948 6 H 0.031771 7 C -0.056475 8 H 0.078445 9 H 0.011795 10 H 0.062723 11 O -0.319205 12 H 0.184473 13 H 0.196566 14 O -0.408085 15 C 0.089791 16 H 0.014301 17 H 0.026822 18 H 0.023954 19 C -0.034838 20 H 0.066681 21 H 0.079611 22 H 0.054443 23 O -0.339297 24 H 0.200196 25 H 0.172189 26 O -0.319030 27 H 0.193619 28 H 0.163277 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032582 2 O -0.160209 3 C 0.182233 7 C 0.096489 11 O -0.319205 14 O -0.244807 15 C 0.154868 19 C 0.165898 23 O 0.045372 26 O 0.046778 APT charges: 1 1 C -0.548492 2 O -0.965663 3 C -0.606090 4 H 0.683145 5 H 0.215909 6 H -0.160651 7 C -0.559180 8 H 0.504709 9 H 0.036571 10 H 0.086046 11 O 0.027412 12 H -0.047625 13 H 0.884627 14 O -0.387276 15 C -0.714495 16 H 0.479770 17 H 0.428955 18 H 0.004864 19 C -0.675362 20 H 0.414746 21 H 0.075378 22 H 0.590772 23 O -0.448007 24 H 0.554405 25 H 0.205991 26 O -1.009791 27 H 0.823694 28 H 0.105636 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.548492 2 O -0.081037 3 C 0.132313 7 C 0.068147 11 O 0.027412 14 O -0.281640 15 C 0.199094 19 C 0.405534 23 O 0.058774 26 O 0.019894 Electronic spatial extent (au): = 2380.3658 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0469 Y= 0.3840 Z= -4.6528 Tot= 5.5749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.5356 YY= -55.4880 ZZ= -54.8253 XY= 2.6966 XZ= -0.0594 YZ= 3.1328 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5860 YY= 3.4616 ZZ= 4.1244 XY= 2.6966 XZ= -0.0594 YZ= 3.1328 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.2679 YYY= 20.8882 ZZZ= -9.0702 XYY= 1.6545 XXY= -5.6389 XXZ= -25.7065 XZZ= 14.6800 YZZ= 19.4463 YYZ= -3.2394 XYZ= 9.5505 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1335.6261 YYYY= -837.4167 ZZZZ= -587.7589 XXXY= -15.8891 XXXZ= -86.8530 YYYX= -3.4657 YYYZ= 8.9112 ZZZX= -8.2923 ZZZY= 47.4092 XXYY= -370.3261 XXZZ= -275.2764 YYZZ= -189.4546 XXYZ= 14.8543 YYXZ= 20.1355 ZZXY= -29.0760 N-N= 6.181717901557D+02 E-N=-2.589189635856D+03 KE= 5.716270760468D+02 Atomic contributions to Alpha molecular orbitals: Alpha occ 1 OE=-19.258 is O11-s=0.9970 Alpha occ 2 OE=-19.257 is O23-s=0.9992 Alpha occ 3 OE=-19.256 is O2-s=0.9995 Alpha occ 4 OE=-19.251 is O26-s=1.0002 Alpha occ 5 OE=-19.228 is O14-s=0.9992 Alpha occ 6 OE=-10.398 is C1-s=0.9998 Alpha occ 7 OE=-10.330 is C3-s=0.9994 Alpha occ 8 OE=-10.321 is C15-s=0.9995 Alpha occ 9 OE=-10.296 is C19-s=0.9977 Alpha occ 10 OE=-10.293 is C7-s=0.9973 Alpha occ 11 OE=-1.143 is O11-s=0.6059 C1-s=0.1962 Alpha occ 12 OE=-1.108 is O2-s=0.7103 Alpha occ 13 OE=-1.098 is O23-s=0.3390 O26-s=0.2987 Alpha occ 14 OE=-1.087 is O14-s=0.3724 O23-s=0.2738 Alpha occ 15 OE=-1.076 is O26-s=0.3565 O14-s=0.2662 O23-s=0.1039 Alpha occ 16 OE=-0.861 is C19-s=0.2111 C7-s=0.1938 C1-s=0.1747 C1-p=0.1289 Alpha occ 17 OE=-0.798 is C7-s=0.2453 C19-s=0.2280 C1-p=0.1836 Alpha occ 18 OE=-0.763 is C3-s=0.4103 O2-p=0.1537 H6-s=0.1082 Alpha occ 19 OE=-0.749 is C15-s=0.4043 O14-p=0.1309 H17-s=0.1163 Alpha occ 20 OE=-0.634 is O23-p=0.2286 O11-p=0.1602 H12-s=0.1070 Alpha occ 21 OE=-0.614 is O26-p=0.4711 H25-s=0.1658 H27-s=0.1508 Alpha occ 22 OE=-0.605 is O23-p=0.2799 Alpha occ 23 OE=-0.596 is O2-p=0.3670 C3-p=0.2205 H13-s=0.1315 Alpha occ 24 OE=-0.581 is O14-p=0.3391 C15-p=0.2110 H28-s=0.1362 Alpha occ 25 OE=-0.552 is C1-p=0.2118 C19-p=0.1483 C7-p=0.1475 O11-p=0.1433 Alpha occ 26 OE=-0.551 is C1-p=0.2248 O11-p=0.1810 C19-p=0.1466 C7-p=0.1462 Alpha occ 27 OE=-0.546 is O11-p=0.2573 C1-p=0.1428 C19-p=0.1356 C7-p=0.1334 Alpha occ 28 OE=-0.520 is C3-p=0.3806 O2-p=0.2165 H4-s=0.1468 H5-s=0.1099 Alpha occ 29 OE=-0.517 is O2-p=0.2200 C3-p=0.2130 C15-p=0.1356 H6-s=0.1007 Alpha occ 30 OE=-0.503 is C15-p=0.2304 O14-p=0.1133 Alpha occ 31 OE=-0.496 is C15-p=0.1989 O23-p=0.1529 O14-p=0.1022 Alpha occ 32 OE=-0.495 is O14-p=0.2348 C15-p=0.2193 Alpha occ 33 OE=-0.478 is O26-p=0.1563 C19-p=0.1378 C7-p=0.1229 O11-p=0.1175 Alpha occ 34 OE=-0.475 is C19-p=0.2642 C7-p=0.2325 H21-s=0.1374 H8-s=0.1205 Alpha occ 35 OE=-0.459 is O23-p=0.2407 O26-p=0.1695 C19-p=0.1235 Alpha occ 36 OE=-0.458 is C7-p=0.1931 O23-p=0.1468 H9-s=0.1270 C19-p=0.1036 Alpha occ 37 OE=-0.438 is O11-p=0.5110 Alpha occ 38 OE=-0.416 is O26-p=0.2672 O2-p=0.2583 Alpha occ 39 OE=-0.412 is O26-p=0.2340 O14-p=0.1369 Alpha occ 40 OE=-0.398 is O23-p=0.7749 O26-p=0.1223 Alpha occ 41 OE=-0.379 is O26-p=0.4094 O14-p=0.2907 Alpha occ 42 OE=-0.358 is O2-p=0.6825 Alpha occ 43 OE=-0.347 is O11-p=0.5987 C7-p=0.1081 C19-p=0.1034 Alpha occ 44 OE=-0.337 is O14-p=0.7089 Alpha vir 45 OE=0.058 is C1-p=0.5640 O11-p=0.2571 Alpha vir 46 OE=0.125 is H27-s=0.1599 H24-s=0.1310 H8-s=0.1204 Alpha vir 47 OE=0.148 is H13-s=0.4338 H24-s=0.1601 H27-s=0.1145 Alpha vir 48 OE=0.159 is H21-s=0.2640 H17-s=0.1974 C19-s=-0.1814 H20-s=0.1760 H5-s=0.1181 Alpha vir 49 OE=0.168 is H27-s=0.3390 H24-s=0.1728 H20-s=0.1198 H16-s=0.1138 Alpha vir 50 OE=0.186 is H5-s=0.2157 H4-s=0.1949 H24-s=0.1852 Alpha vir 51 OE=0.192 is H17-s=0.2780 H8-s=0.1515 H16-s=0.1190 Alpha vir 52 OE=0.202 is H22-s=0.6107 H8-s=0.2409 Alpha vir 53 OE=0.214 is H16-s=0.3492 H4-s=0.1565 H8-s=0.1131 Alpha vir 54 OE=0.220 is H4-s=0.3105 H20-s=0.2336 H16-s=0.2244 Alpha vir 55 OE=0.227 is H20-s=0.2418 H4-s=0.1509 H5-s=0.1348 Alpha vir 56 OE=0.240 is H5-s=0.1745 C15-p=0.1372 H17-s=0.1331 H9-s=0.1005 Alpha vir 57 OE=0.241 is H6-s=0.2143 H8-s=0.1301 H10-s=0.1228 Alpha vir 58 OE=0.256 is H10-s=0.2451 H6-s=0.1375 H9-s=0.1152 Alpha vir 59 OE=0.260 is H9-s=0.2724 H10-s=0.1432 Alpha vir 60 OE=0.277 is C3-p=0.2598 C7-p=0.1541 H12-s=0.1149 Alpha vir 61 OE=0.285 is H12-s=0.3941 C1-s=0.1383 H6-s=0.1133 Alpha vir 62 OE=0.293 is H21-s=0.3881 C15-p=0.1698 H17-s=0.1413 Alpha vir 63 OE=0.306 is C19-p=0.2397 C3-p=0.2395 C7-p=0.1062 Alpha vir 64 OE=0.317 is H18-s=0.4218 H6-s=0.2469 Alpha vir 65 OE=0.336 is H25-s=0.5632 Alpha vir 66 OE=0.361 is C19-p=0.2406 H25-s=0.2130 C1-p=0.1503 H9-s=0.1181 C1-s=0.1014 Alpha vir 67 OE=0.378 is H28-s=0.4368 C15-p=0.1397 C19-p=0.1030 Alpha vir 68 OE=0.409 is C1-p=0.4933 C1-s=0.2188 H12-s=0.1710 O11-s=-0.1240 C7-p=0.1239 C19-p=-0.1090 Alpha vir 69 OE=0.498 is C7-p=0.2692 C3-p=0.1583 C19-p=0.1563 Alpha vir 70 OE=0.519 is C7-p=0.2832 Alpha vir 71 OE=0.527 is C15-p=0.2498 C3-p=0.2467 Alpha vir 72 OE=0.548 is C19-p=0.4546 H20-s=0.1099 C1-p=0.1072 Alpha vir 73 OE=0.569 is C15-p=0.2652 C15-s=0.1061 C1-p=0.1058 Alpha vir 74 OE=0.572 is C3-p=0.5962 C3-s=0.1080 Alpha vir 75 OE=0.578 is C7-p=0.3327 C15-p=0.1428 Alpha vir 76 OE=0.594 is C15-p=0.2950 C3-p=0.1037 C19-p=0.1011 Alpha vir 77 OE=0.606 is C1-p=0.1987 H28-s=0.1257 Alpha vir 78 OE=0.611 is C19-p=0.2347 C3-p=0.1814 C15-p=0.1056 Alpha vir 79 OE=0.624 is C1-p=0.2267 H12-s=0.1401 C1-s=0.1095 Alpha vir 80 OE=0.628 is H12-s=0.1333 C1-s=0.1193 C1-p=0.1024 C15-p=0.1001 Alpha vir 81 OE=0.674 is C19-p=0.1935 H25-s=0.1520 Alpha vir 82 OE=0.684 is H13-s=0.2302 C1-s=0.1621 C3-p=0.1174 Alpha vir 83 OE=0.691 is H27-s=0.2925 Alpha vir 84 OE=0.700 is C1-p=0.1420 H8-s=0.1216 Alpha vir 85 OE=0.714 is H25-s=0.1884 C7-p=0.1117 Alpha vir 86 OE=0.721 is H24-s=0.3671 C1-p=0.1010 Alpha vir 87 OE=0.728 is C1-p=0.2175 C19-p=0.1359 H4-s=0.1310 H13-s=0.1014 Alpha vir 88 OE=0.737 is C7-p=0.1785 C1-p=0.1532 C19-s=0.1326 C7-s=0.1230 Alpha vir 89 OE=0.749 is H4-s=0.1409 C1-p=0.1267 C7-p=0.1235 Alpha vir 90 OE=0.753 is C1-p=0.4186 C19-p=0.1906 C3-p=0.1011 Alpha vir 91 OE=0.753 is C15-p=0.3304 C15-s=0.2969 Alpha vir 92 OE=0.765 is C15-p=0.1989 C19-p=0.1392 C1-p=0.1055 Alpha vir 93 OE=0.770 is C19-s=0.1508 C19-p=0.1471 C3-s=0.1088 C3-p=0.1081 H5-s=0.1066 C7-p=0.1043 Alpha vir 94 OE=0.771 is C15-p=0.2159 C3-p=0.1444 C7-p=0.1439 Alpha vir 95 OE=0.782 is C3-s=0.3933 C3-p=0.1883 C1-p=0.1651 H4-s=-0.1437 C7-p=0.1132 Alpha vir 96 OE=0.791 is C19-p=0.1863 C15-p=0.1389 H28-s=0.1237 Alpha vir 97 OE=0.799 is C1-p=0.5278 C3-s=0.2533 C19-p=0.1228 C7-s=-0.1048 Alpha vir 98 OE=0.816 is C15-s=0.3538 C19-p=0.1524 H17-s=-0.1298 Alpha vir 99 OE=0.820 is C7-p=0.2421 H28-s=0.1663 C3-p=0.1266 Alpha vir 100 OE=0.836 is C7-p=0.2477 C1-p=0.1566 C15-s=0.1315 H9-s=0.1283 Alpha vir 101 OE=0.844 is H18-s=0.2571 C15-p=0.1296 H10-s=0.1220 Alpha vir 102 OE=0.871 is C15-p=0.2148 C15-s=0.1300 H6-s=0.1253 C7-s=0.1151 Alpha vir 103 OE=0.892 is C19-s=0.3524 C1-s=-0.3122 C7-s=0.3042 C7-p=0.1714 H21-s=0.1239 C19-p=0.1048 Alpha vir 104 OE=0.896 is C19-s=0.2262 C7-s=0.1937 C15-p=0.1399 C15-s=0.1393 H17-s=0.1118 Alpha vir 105 OE=0.929 is C7-p=0.2011 C3-s=0.1829 C3-p=0.1692 C7-s=0.1069 Alpha vir 106 OE=1.025 is O11-p=0.4342 O23-p=0.2345 C7-s=0.1193 Alpha vir 107 OE=1.041 is O23-p=0.3514 O11-p=0.1366 O14-p=0.1138 Alpha vir 108 OE=1.056 is O23-p=0.2547 O2-p=0.2299 O11-p=0.1359 O23-s=0.1025 Alpha vir 109 OE=1.071 is C19-s=0.3834 O26-p=0.2148 C7-s=0.1084 Alpha vir 110 OE=1.086 is O23-p=0.3240 O2-p=0.2128 O23-s=0.1613 Alpha vir 111 OE=1.095 is O2-p=0.2558 O11-p=0.2135 O26-p=0.1239 Alpha vir 112 OE=1.101 is O14-p=0.2833 O26-p=0.1988 O2-p=0.1330 Alpha vir 113 OE=1.133 is O26-p=0.2307 O14-p=0.1453 O2-p=0.1440 Alpha vir 114 OE=1.139 is O26-p=0.2213 O14-p=0.2164 Alpha vir 115 OE=1.151 is O26-p=0.2398 O23-p=0.1204 O11-p=0.1128 Alpha vir 116 OE=1.185 is O26-p=0.3534 O23-p=0.1682 O11-p=0.1163 Alpha vir 117 OE=1.199 is O14-p=0.1704 Alpha vir 118 OE=1.220 is O2-p=0.2458 Alpha vir 119 OE=1.229 is O23-p=0.3325 O14-p=0.1069 Alpha vir 120 OE=1.247 is O2-p=0.1748 Alpha vir 121 OE=1.288 is O11-p=0.2033 O23-p=0.2011 O23-s=0.1593 O26-p=0.1180 Alpha vir 122 OE=1.314 is C3-d=0.1293 H4-p=0.1023 Alpha vir 123 OE=1.334 is H13-p=0.0872 Alpha vir 124 OE=1.369 is O11-p=0.1792 Alpha vir 125 OE=1.381 is H12-p=0.0943 Alpha vir 126 OE=1.403 is O14-p=0.1874 H28-p=0.1117 Alpha vir 127 OE=1.422 is O11-p=0.2341 H20-p=0.1193 Alpha vir 128 OE=1.446 is H24-p=0.2392 H25-p=0.1330 Alpha vir 129 OE=1.452 is O14-p=0.1472 Alpha vir 130 OE=1.483 is O14-p=0.1247 H25-p=0.1224 H27-p=0.1050 Alpha vir 131 OE=1.497 is O14-p=0.1704 O2-s=0.1484 O2-p=0.1268 Alpha vir 132 OE=1.510 is H24-p=0.1264 O26-s=0.1080 Alpha vir 133 OE=1.515 is O2-p=0.1384 Alpha vir 134 OE=1.528 is O2-s=0.2434 H13-p=0.1455 O2-p=0.1426 H6-p=0.1242 Alpha vir 135 OE=1.551 is H28-p=0.1395 Alpha vir 136 OE=1.565 is O23-s=0.1699 O11-p=0.1537 H12-p=0.1133 Alpha vir 137 OE=1.587 is H13-p=0.3917 Alpha vir 138 OE=1.605 is H20-p=0.1447 O14-s=0.1373 H22-p=0.1054 H21-p=0.1035 Alpha vir 139 OE=1.612 is H22-p=0.1740 O14-s=0.1383 H21-p=0.1279 H20-p=0.1229 Alpha vir 140 OE=1.622 is H4-p=0.3029 H5-p=0.2713 H6-p=0.2657 Alpha vir 141 OE=1.631 is H17-p=0.2523 H18-p=0.2447 H16-p=0.1927 Alpha vir 142 OE=1.644 is H10-p=0.2176 H8-p=0.1493 H9-p=0.1370 Alpha vir 143 OE=1.652 is H28-p=0.1734 H18-p=0.1621 H16-p=0.1122 Alpha vir 144 OE=1.669 is C1-d=0.2032 H10-p=0.1079 H21-p=0.1055 H8-p=0.1050 Alpha vir 145 OE=1.695 is C1-d=0.2308 H21-p=0.1278 H20-p=0.1102 Alpha vir 146 OE=1.710 is H12-p=0.1275 O2-s=0.1225 H13-p=0.1114 O2-p=0.1086 Alpha vir 147 OE=1.717 is H13-p=0.1143 Alpha vir 148 OE=1.726 is C1-d=0.1645 H8-p=0.1010 Alpha vir 149 OE=1.748 is H25-p=0.1939 H27-p=0.1628 H28-p=0.1100 O26-p=0.1058 Alpha vir 150 OE=1.779 is O11-s=0.1541 Alpha vir 151 OE=1.828 is O11-s=0.1537 H22-p=0.1018 Alpha vir 152 OE=1.838 is H8-p=0.0910 Alpha vir 153 OE=1.845 is H4-p=0.1897 H6-p=0.1470 Alpha vir 154 OE=1.870 is H16-p=0.1564 H17-p=0.1148 Alpha vir 155 OE=1.880 is H21-p=0.1070 Alpha vir 156 OE=1.883 is H21-p=0.1566 H22-p=0.1420 H20-p=0.1096 Alpha vir 157 OE=1.897 is H6-p=0.0969 Alpha vir 158 OE=1.902 is H12-p=0.1422 H24-p=0.1275 Alpha vir 159 OE=1.909 is C15-d=0.1453 H18-p=0.1377 H17-p=0.1292 Alpha vir 160 OE=1.911 is H12-p=0.2218 H24-p=0.1928 Alpha vir 161 OE=1.918 is H6-p=0.1150 H25-p=0.1031 Alpha vir 162 OE=1.931 is H25-p=0.2135 H27-p=0.1171 C3-d=0.1042 Alpha vir 163 OE=1.939 is H17-p=0.1816 C15-d=0.1544 Alpha vir 164 OE=1.954 is C1-d=0.0962 Alpha vir 165 OE=1.967 is C3-d=0.2105 H5-p=0.1401 H4-p=0.1378 Alpha vir 166 OE=1.992 is H4-p=0.1664 C3-d=0.1482 H10-p=0.1267 Alpha vir 167 OE=2.004 is H16-p=0.2798 C15-d=0.2700 Alpha vir 168 OE=2.049 is H22-p=0.1968 H9-p=0.1646 C7-d=0.1134 Alpha vir 169 OE=2.079 is C3-d=0.2335 H6-p=0.1572 H13-p=0.1469 H5-p=0.1360 H4-p=0.1181 Alpha vir 170 OE=2.102 is H28-p=0.1589 C15-d=0.1581 H18-p=0.1100 H17-p=0.1067 Alpha vir 171 OE=2.110 is H20-p=0.1405 Alpha vir 172 OE=2.152 is C1-d=0.1801 H21-p=0.1199 H20-p=0.1045 Alpha vir 173 OE=2.175 is H8-p=0.2155 H10-p=0.2034 C1-d=0.1706 H9-p=0.1011 Alpha vir 174 OE=2.265 is C1-d=0.2238 H22-p=0.1065 H20-p=0.1061 Alpha vir 175 OE=2.278 is H13-p=0.4658 C3-d=0.1424 Alpha vir 176 OE=2.297 is H27-p=0.3700 H24-p=0.3284 Alpha vir 177 OE=2.307 is H24-p=0.3734 H27-p=0.2964 Alpha vir 178 OE=2.333 is C3-d=0.1502 C15-d=0.1307 H13-p=0.1105 H5-p=0.1002 Alpha vir 179 OE=2.343 is C15-d=0.1893 C3-d=0.1147 H16-p=0.1014 Alpha vir 180 OE=2.393 is C1-d=0.2515 C19-d=0.1077 Alpha vir 181 OE=2.415 is H12-p=0.3323 O11-d=0.1697 Alpha vir 182 OE=2.434 is C3-d=0.2755 H6-p=0.1706 C15-d=0.1124 Alpha vir 183 OE=2.438 is C15-d=0.3061 H17-p=0.1638 C3-d=0.1001 Alpha vir 184 OE=2.453 is C19-d=0.1529 C15-d=0.1222 H21-p=0.1087 Alpha vir 185 OE=2.455 is C15-d=0.2971 Alpha vir 186 OE=2.475 is C19-d=0.1774 C7-d=0.1735 Alpha vir 187 OE=2.491 is C3-d=0.3973 H5-p=0.1437 H13-p=0.1173 H4-p=0.1123 Alpha vir 188 OE=2.554 is H25-p=0.2412 H28-p=0.1378 Alpha vir 189 OE=2.569 is C19-d=0.2234 C7-d=0.2108 Alpha vir 190 OE=2.576 is C19-d=0.2652 Alpha vir 191 OE=2.590 is C7-d=0.3492 O11-d=0.1663 Alpha vir 192 OE=2.653 is H28-p=0.3167 H25-p=0.2132 Alpha vir 193 OE=2.748 is H5-p=0.2297 H4-p=0.1871 H6-p=0.1546 C3-d=0.1334 Alpha vir 194 OE=2.751 is C19-d=0.1381 C1-d=0.1366 H22-p=0.1141 C7-d=0.1126 H9-p=0.1085 Alpha vir 195 OE=2.759 is H16-p=0.1907 H18-p=0.1482 H17-p=0.1345 C15-d=0.1214 Alpha vir 196 OE=2.776 is O11-d=0.6556 Alpha vir 197 OE=2.817 is O11-d=0.2999 C19-d=0.2144 H20-p=0.1603 Alpha vir 198 OE=2.846 is C7-d=0.2541 H10-p=0.1622 O11-d=0.1365 H8-p=0.1007 Alpha vir 199 OE=2.906 is C3-d=0.2450 O2-d=0.1928 H5-p=0.1278 Alpha vir 200 OE=2.922 is C15-d=0.2104 O14-d=0.1662 H18-p=0.1288 Alpha vir 201 OE=2.930 is C15-d=0.1996 C3-d=0.1529 H17-p=0.1113 Alpha vir 202 OE=2.944 is O11-d=0.2679 C19-d=0.1360 O23-d=0.1277 C1-d=0.1166 Alpha vir 203 OE=2.956 is C3-d=0.1602 C15-d=0.1571 H6-p=0.1288 Alpha vir 204 OE=2.980 is C19-d=0.2871 C7-d=0.1457 Alpha vir 205 OE=3.009 is O26-d=0.2837 C19-d=0.1443 O23-d=0.1259 Alpha vir 206 OE=3.013 is O26-d=0.3004 C19-d=0.1284 O23-d=0.1271 Alpha vir 207 OE=3.037 is O2-d=0.6704 C3-d=0.1028 Alpha vir 208 OE=3.044 is O26-d=0.3301 O23-d=0.2988 O14-d=0.1440 Alpha vir 209 OE=3.050 is C7-d=0.1711 C19-d=0.1585 O14-d=0.1280 Alpha vir 210 OE=3.056 is O23-d=0.3353 C7-d=0.1526 O26-d=0.1042 Alpha vir 211 OE=3.089 is O14-d=0.3712 O26-d=0.2836 O23-d=0.1388 Alpha vir 212 OE=3.120 is O23-d=0.4758 O26-d=0.3547 Alpha vir 213 OE=3.138 is C7-d=0.2951 C19-d=0.2074 Alpha vir 214 OE=3.168 is O2-d=0.5680 C3-d=0.2909 Alpha vir 215 OE=3.193 is O14-d=0.5470 C15-d=0.2757 Alpha vir 216 OE=3.236 is O11-d=0.6905 C1-d=0.1556 Alpha vir 217 OE=3.252 is O2-d=0.5440 C3-d=0.2097 Alpha vir 218 OE=3.263 is O23-d=0.7372 Alpha vir 219 OE=3.279 is O26-d=0.4772 O14-d=0.2512 Alpha vir 220 OE=3.282 is O14-d=0.3800 O26-d=0.2764 C15-d=0.1122 Alpha vir 221 OE=3.414 is O2-d=0.7823 C3-d=0.1390 Alpha vir 222 OE=3.433 is O14-d=0.7457 C15-d=0.1334 Alpha vir 223 OE=3.456 is O11-d=0.5669 C1-d=0.2612 Alpha vir 224 OE=3.586 is O23-d=0.4269 O26-d=0.2743 Alpha vir 225 OE=3.646 is O26-d=0.4522 O23-d=0.2844 Alpha vir 226 OE=3.718 is O11-d=0.8333 Alpha vir 227 OE=3.862 is O2-d=0.8081 Alpha vir 228 OE=3.915 is O14-d=0.6835 Alpha vir 229 OE=3.936 is O23-d=0.6858 Alpha vir 230 OE=3.947 is O26-d=0.6864 O23-d=0.1131 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.141 -4.910 87.090 -2.279 1.571 77.157 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6390 LenP2D= 16507. LDataN: DoStor=T MaxTD1= 6 Len= 172 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089926 0.000057045 0.000017493 2 8 0.000007053 0.000023733 -0.000058117 3 6 -0.000000057 -0.000003468 -0.000001333 4 1 0.000000388 0.000000244 -0.000007922 5 1 -0.000005461 -0.000007071 -0.000006759 6 1 -0.000101208 -0.000037807 0.000015930 7 6 0.000015168 0.000012227 -0.000023415 8 1 -0.000028207 -0.000017432 0.000012403 9 1 -0.000009474 0.000033247 0.000046699 10 1 -0.000040770 0.000021187 0.000019869 11 8 -0.000024988 -0.000002951 -0.000051145 12 1 -0.000003959 0.000001216 -0.000011963 13 1 -0.000006645 0.000019668 0.000010827 14 8 -0.000038741 0.000018344 0.000154492 15 6 -0.000009827 0.000007257 -0.000040227 16 1 0.000022778 -0.000012002 0.000004140 17 1 -0.000002962 -0.000010034 0.000005032 18 1 0.000031306 -0.000040770 0.000029631 19 6 0.000172688 -0.000354743 0.000105016 20 1 -0.000210940 0.000216608 0.000392696 21 1 -0.000319816 0.000062419 -0.000481205 22 1 0.000333404 0.000019938 -0.000050564 23 8 0.000015517 -0.000014249 -0.000019279 24 1 0.000019215 -0.000027624 -0.000021084 25 1 0.000000470 -0.000004881 -0.000002387 26 8 0.000010697 0.000007550 -0.000039975 27 1 0.000012000 0.000007927 0.000026237 28 1 0.000072448 0.000024425 -0.000025090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481205 RMS 0.000106196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00013 0.00033 0.00045 0.00055 0.00070 Eigenvalues --- 0.00085 0.00094 0.00117 0.00122 0.00143 Eigenvalues --- 0.00151 0.00186 0.00211 0.00234 0.00296 Eigenvalues --- 0.00345 0.00425 0.00485 0.00687 0.00707 Eigenvalues --- 0.00741 0.00888 0.01245 0.01463 0.01959 Eigenvalues --- 0.02204 0.02689 0.03480 0.04240 0.04604 Eigenvalues --- 0.04729 0.05060 0.05253 0.05631 0.06438 Eigenvalues --- 0.07956 0.09067 0.09338 0.09509 0.09573 Eigenvalues --- 0.09632 0.09805 0.09965 0.10272 0.12855 Eigenvalues --- 0.13038 0.13775 0.14219 0.15481 0.16031 Eigenvalues --- 0.16737 0.18217 0.19223 0.20581 0.26813 Eigenvalues --- 0.29604 0.35371 0.36680 0.43708 0.65939 Eigenvalues --- 0.71004 0.71432 0.75912 0.77701 0.79762 Eigenvalues --- 0.79997 0.82288 0.83168 0.83933 0.84717 Eigenvalues --- 0.87054 0.90483 0.92407 1.00887 1.10956 Eigenvalues --- 1.14699 1.16608 1.65495 RFO step: Lambda=-1.58189700D-05 EMin= 1.27781116D-04 Linear search not attempted -- first point. B after Tr= 0.000651 0.000555 -0.000437 Rot= 1.000000 0.000051 -0.000098 0.000080 Ang= 0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.34388 0.00009 0.00000 -0.00221 -0.00210 -3.34598 Y1 -1.40190 0.00006 0.00000 0.00044 0.00137 -1.40053 Z1 -1.59975 0.00002 0.00000 -0.00076 -0.00040 -1.60015 X2 5.26599 0.00001 0.00000 -0.00261 -0.00231 5.26368 Y2 -1.10510 0.00002 0.00000 0.01135 0.01097 -1.09413 Z2 -0.92296 -0.00006 0.00000 -0.01578 -0.01714 -0.94010 X3 5.20029 -0.00000 0.00000 -0.02832 -0.02764 5.17265 Y3 1.54704 -0.00000 0.00000 0.01204 0.01165 1.55869 Z3 -1.14504 -0.00000 0.00000 0.00067 -0.00093 -1.14597 X4 7.05601 0.00000 0.00000 -0.03993 -0.03903 7.01698 Y4 2.41807 0.00000 0.00000 0.02862 0.02798 2.44606 Z4 -0.74574 -0.00001 0.00000 0.01858 0.01653 -0.72922 X5 4.58601 -0.00001 0.00000 -0.02172 -0.02132 4.56469 Y5 2.16823 -0.00001 0.00000 0.01770 0.01721 2.18544 Z5 -3.04131 -0.00001 0.00000 0.00031 -0.00124 -3.04255 X6 3.82276 -0.00010 0.00000 -0.04469 -0.04363 3.77913 Y6 2.26596 -0.00004 0.00000 -0.01068 -0.01071 2.25526 Z6 0.23400 0.00002 0.00000 -0.00371 -0.00511 0.22888 X7 -0.83883 0.00002 0.00000 0.00356 0.00362 -0.83522 Y7 -0.51785 0.00001 0.00000 -0.00890 -0.00848 -0.52633 Z7 -2.59589 -0.00002 0.00000 0.00671 0.00649 -2.58941 X8 -0.80111 -0.00003 0.00000 0.00755 0.00715 -0.79396 Y8 -0.89325 -0.00002 0.00000 -0.00986 -0.00965 -0.90290 Z8 -4.64571 0.00001 0.00000 0.00697 0.00678 -4.63893 X9 -0.61561 -0.00001 0.00000 0.01046 0.01091 -0.60470 Y9 1.51738 0.00003 0.00000 -0.00980 -0.00938 1.50800 Z9 -2.28802 0.00005 0.00000 0.00714 0.00666 -2.28135 X10 0.75755 -0.00004 0.00000 -0.00277 -0.00271 0.75484 Y10 -1.54128 0.00002 0.00000 -0.01487 -0.01462 -1.55590 Z10 -1.75032 0.00002 0.00000 0.01089 0.01047 -1.73985 X11 -5.05994 -0.00002 0.00000 0.00104 0.00148 -5.05846 Y11 0.07246 -0.00000 0.00000 0.00651 0.00776 0.08022 Z11 -1.14233 -0.00005 0.00000 -0.00799 -0.00745 -1.14978 X12 -4.31012 -0.00000 0.00000 0.01654 0.01752 -4.29260 Y12 3.29711 0.00000 0.00000 0.00364 0.00478 3.30189 Z12 -0.99827 -0.00001 0.00000 -0.01815 -0.01809 -1.01635 X13 6.33020 -0.00001 0.00000 0.01699 0.01692 6.34712 Y13 -1.77076 0.00002 0.00000 0.03107 0.03039 -1.74037 Z13 -2.23786 0.00001 0.00000 -0.00985 -0.01135 -2.24920 X14 -1.12060 -0.00004 0.00000 0.00954 0.01068 -1.10992 Y14 -1.10047 0.00002 0.00000 -0.00262 -0.00154 -1.10201 Z14 3.38998 0.00015 0.00000 0.02038 0.02027 3.41026 X15 1.14609 -0.00001 0.00000 0.00861 0.00966 1.15576 Y15 -2.33951 0.00001 0.00000 -0.01264 -0.01187 -2.35137 Z15 3.97195 -0.00004 0.00000 0.00238 0.00196 3.97391 X16 1.93941 0.00002 0.00000 0.02304 0.02454 1.96396 Y16 -1.73961 -0.00001 0.00000 -0.02094 -0.02010 -1.75972 Z16 5.81411 0.00000 0.00000 -0.00107 -0.00171 5.81240 X17 0.76810 -0.00000 0.00000 0.00178 0.00253 0.77063 Y17 -4.38305 -0.00001 0.00000 -0.01159 -0.01074 -4.39379 Z17 4.10423 0.00001 0.00000 -0.00094 -0.00108 4.10316 X18 2.61826 0.00003 0.00000 0.00148 0.00228 2.62055 Y18 -2.06416 -0.00004 0.00000 -0.01460 -0.01421 -2.07837 Z18 2.51713 0.00003 0.00000 -0.00538 -0.00612 2.51102 X19 -3.69396 0.00017 0.00000 -0.01252 -0.01278 -3.70674 Y19 -4.19629 -0.00035 0.00000 0.00205 0.00307 -4.19322 Z19 -1.25801 0.00011 0.00000 0.00233 0.00304 -1.25497 X20 -2.86128 -0.00021 0.00000 0.00309 0.00235 -2.85892 Y20 -5.26128 0.00022 0.00000 -0.00438 -0.00365 -5.26493 Z20 -2.83684 0.00039 0.00000 0.01686 0.01752 -2.81932 X21 -2.67245 -0.00032 0.00000 -0.03559 -0.03560 -2.70805 Y21 -4.71838 0.00006 0.00000 0.00431 0.00535 -4.71303 Z21 0.47866 -0.00048 0.00000 0.01479 0.01536 0.49402 X22 -5.70336 0.00033 0.00000 -0.01509 -0.01538 -5.71874 Y22 -4.65882 0.00002 0.00000 0.00664 0.00800 -4.65082 Z22 -1.03677 -0.00005 0.00000 -0.01990 -0.01875 -1.05551 X23 -3.62306 0.00002 0.00000 0.02685 0.02815 -3.59491 Y23 5.00223 -0.00001 0.00000 0.00029 0.00135 5.00358 Z23 -0.71986 -0.00002 0.00000 -0.02320 -0.02344 -0.74331 X24 -3.17753 0.00002 0.00000 0.04448 0.04555 -3.13198 Y24 5.60040 -0.00003 0.00000 -0.01353 -0.01272 5.58767 Z24 -2.38059 -0.00002 0.00000 -0.02348 -0.02387 -2.40447 X25 -1.13727 0.00000 0.00000 0.00812 0.00973 -1.12754 Y25 4.43268 -0.00000 0.00000 -0.00405 -0.00318 4.42949 Z25 1.30629 -0.00000 0.00000 0.00012 -0.00055 1.30575 X26 0.17546 0.00001 0.00000 -0.00037 0.00137 0.17683 Y26 3.81885 0.00001 0.00000 -0.00146 -0.00068 3.81816 Z26 2.47737 -0.00004 0.00000 0.01093 0.01007 2.48744 X27 0.01447 0.00001 0.00000 -0.00846 -0.00626 0.00822 Y27 4.86903 0.00001 0.00000 0.00355 0.00451 4.87354 Z27 3.95499 0.00003 0.00000 0.00651 0.00558 3.96057 X28 -0.72160 0.00007 0.00000 0.01293 0.01430 -0.70730 Y28 0.68226 0.00002 0.00000 -0.00384 -0.00285 0.67941 Z28 3.09655 -0.00003 0.00000 0.01686 0.01649 3.11305 Item Value Threshold Converged? Maximum Force 0.000481 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.045555 0.001800 NO RMS Displacement 0.015230 0.001200 NO Predicted change in Energy=-8.128596D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.770616 -0.741129 -0.846763 2 8 0 2.785418 -0.578989 -0.497480 3 6 0 2.737246 0.824824 -0.606423 4 1 0 3.713226 1.294398 -0.385885 5 1 0 2.415531 1.156486 -1.610050 6 1 0 1.999830 1.193432 0.121119 7 6 0 -0.441977 -0.278521 -1.370254 8 1 0 -0.420144 -0.477796 -2.454815 9 1 0 -0.319992 0.798000 -1.207241 10 1 0 0.399443 -0.823344 -0.920688 11 8 0 -2.676820 0.042448 -0.608437 12 1 0 -2.271546 1.747283 -0.537831 13 1 0 3.358752 -0.920966 -1.190227 14 8 0 -0.587347 -0.583157 1.804629 15 6 0 0.611601 -1.244293 2.102902 16 1 0 1.039281 -0.931202 3.075791 17 1 0 0.407798 -2.325094 2.171296 18 1 0 1.386735 -1.099824 1.328773 19 6 0 -1.961524 -2.218957 -0.664102 20 1 0 -1.512878 -2.786078 -1.491919 21 1 0 -1.433037 -2.494028 0.261427 22 1 0 -3.026228 -2.461107 -0.558554 23 8 0 -1.902345 2.647778 -0.393340 24 1 0 -1.657372 2.956870 -1.272389 25 1 0 -0.596670 2.343988 0.690971 26 8 0 0.093576 2.020485 1.316297 27 1 0 0.004347 2.578967 2.095843 28 1 0 -0.374288 0.359526 1.647353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.572279 0.000000 3 C 4.778158 1.408857 0.000000 4 H 5.867564 2.093528 1.105294 0.000000 5 H 4.659117 2.094398 1.104883 1.789306 0.000000 6 H 4.346904 2.035016 1.099533 1.789686 1.780763 7 C 1.501110 3.356798 3.450836 4.550689 3.206571 8 H 2.116353 3.757264 3.883618 4.950343 3.380171 9 H 2.145500 3.470365 3.115832 4.145828 2.788163 10 H 2.172874 2.435507 2.877594 3.968880 2.908532 11 O 1.221473 5.498594 5.470304 6.515335 5.308139 12 H 2.557061 5.566513 5.093490 6.003807 4.844315 13 H 5.143999 0.962059 1.942904 2.383370 2.319854 14 O 2.907742 4.083536 4.341486 5.178657 4.868641 15 C 3.824743 3.453997 4.017469 4.717954 4.775344 16 H 4.828880 3.992658 4.418757 4.907797 5.311272 17 H 4.045135 3.977980 4.802503 5.528630 5.518240 18 H 3.851036 2.358555 3.045182 3.752987 3.845261 19 C 1.501262 5.025009 5.598783 6.680109 5.607766 20 H 2.159740 4.933102 5.646793 6.722035 5.566881 21 H 2.101119 4.694537 5.399926 6.423022 5.624958 22 H 2.148942 6.109118 6.634551 7.717116 6.618562 23 O 3.421642 5.691924 4.989426 5.776360 4.727408 24 H 3.724134 5.730722 4.929686 5.691488 4.465864 25 H 3.641527 4.625444 3.886655 4.564697 3.972179 26 O 3.972474 4.158494 3.480726 4.065279 3.834250 27 H 4.778332 4.942911 4.224689 4.643799 4.644448 28 H 3.062970 3.932539 3.870098 4.660023 4.362214 6 7 8 9 10 6 H 0.000000 7 C 3.217648 0.000000 8 H 3.909567 1.102932 0.000000 9 H 2.702310 1.095605 1.787212 0.000000 10 H 2.777406 1.098603 1.773322 1.796791 0.000000 11 O 4.871146 2.382836 2.961815 2.546382 3.210995 12 H 4.357249 2.853793 3.471814 2.271081 3.726780 13 H 2.834956 3.858845 4.009444 4.060578 2.973162 14 O 3.561454 3.192776 4.264027 3.324219 2.908402 15 C 3.434697 3.755736 4.735483 3.999484 3.060115 16 H 3.763882 4.731536 5.737866 4.814782 4.048812 17 H 4.372392 4.177698 5.049644 4.658101 3.437396 18 H 2.663331 3.362063 4.238781 3.598057 2.472096 19 C 5.287087 2.563780 2.934987 3.477306 2.754585 20 H 5.547748 2.729373 2.729359 3.788091 2.799214 21 H 5.040002 2.924561 3.531163 3.772705 2.747101 22 H 6.251309 3.478634 3.784309 4.285590 3.814266 23 O 4.196041 3.413248 4.026886 2.566701 4.198216 24 H 4.292634 3.457531 3.837420 2.540384 4.317894 25 H 2.896605 3.339181 4.229609 2.463704 3.690756 26 O 2.397138 3.576283 4.552648 2.834387 3.631119 27 H 3.130685 4.514230 5.498407 3.766616 4.564130 28 H 2.942996 3.085067 4.187003 2.888583 2.931327 11 12 13 14 15 11 O 0.000000 12 H 1.753765 0.000000 13 H 6.139607 6.264618 0.000000 14 O 3.252717 3.708720 4.965378 0.000000 15 C 4.452053 4.922960 4.300707 1.401265 0.000000 16 H 5.322681 5.585170 4.855818 2.093539 1.107903 17 H 4.779858 5.576963 4.688235 2.039387 1.101973 18 H 4.644356 4.997324 3.204092 2.095324 1.104979 19 C 2.372488 3.980341 5.501539 3.264788 3.902211 20 H 3.183687 4.694382 5.225174 4.071449 4.451207 21 H 2.955904 4.396661 5.248149 2.597710 3.022154 22 H 2.528313 4.275573 6.598410 3.880654 4.668810 23 O 2.726504 0.983910 6.407035 4.123013 5.263019 24 H 3.158158 1.542688 6.340810 4.810903 5.847273 25 H 3.363416 2.161301 5.462983 3.131852 4.040944 26 O 3.910540 3.017654 5.059266 2.735155 3.397922 27 H 4.575556 3.578775 5.856604 3.230160 3.871192 28 H 3.238947 3.209437 4.860773 0.979174 1.936941 16 17 18 19 20 16 H 0.000000 17 H 1.777588 0.000000 18 H 1.789199 1.780295 0.000000 19 C 4.964871 3.696544 4.053991 0.000000 20 H 5.551401 4.161808 4.382637 1.099178 0.000000 21 H 4.058994 2.657972 3.321769 1.100711 1.779294 22 H 5.663695 4.388977 4.988921 1.096982 1.807486 23 O 5.787671 6.053394 5.275247 4.874620 5.557460 24 H 6.426174 6.634986 5.699947 5.220317 5.748959 25 H 4.369275 5.000064 4.024987 4.951718 5.649958 26 O 3.564075 4.440024 3.377683 5.110605 5.793947 27 H 3.788492 4.921207 4.004109 5.873842 6.630062 28 H 2.388429 2.844883 2.309198 3.809293 4.587618 21 22 23 24 25 21 H 0.000000 22 H 1.792124 0.000000 23 O 5.204531 5.233653 0.000000 24 H 5.667028 5.633632 0.963471 0.000000 25 H 4.928531 5.527477 1.724183 2.314195 0.000000 26 O 4.880996 5.773466 2.701862 3.262504 0.985964 27 H 5.582691 6.452330 3.136278 3.774799 1.545995 28 H 3.344325 4.455871 3.425709 4.113076 2.214093 26 27 28 26 O 0.000000 27 H 0.963097 0.000000 28 H 1.757065 2.295741 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 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 6 0 -1.677247 -0.763903 -0.670989 2 8 0 2.886009 -0.752529 -0.957873 3 6 0 2.869210 0.652140 -1.065129 4 1 0 3.881212 1.089139 -0.984153 5 1 0 2.422345 0.994535 -2.015837 6 1 0 2.252395 1.044715 -0.243912 7 6 0 -0.419692 -0.345314 -1.375737 8 1 0 -0.555153 -0.544898 -2.451969 9 1 0 -0.241051 0.726542 -1.235866 10 1 0 0.457674 -0.917775 -1.044910 11 8 0 -2.515430 0.049129 -0.312625 12 1 0 -2.048633 1.739618 -0.306277 13 1 0 3.346121 -1.113073 -1.721982 14 8 0 -0.132876 -0.645867 1.789895 15 6 0 1.073552 -1.346351 1.921792 16 1 0 1.642159 -1.047838 2.824580 17 1 0 0.845908 -2.419845 2.022458 18 1 0 1.738045 -1.227363 1.046995 19 6 0 -1.889277 -2.234665 -0.457240 20 1 0 -1.578704 -2.816073 -1.336843 21 1 0 -1.246741 -2.527312 0.387195 22 1 0 -2.936382 -2.441524 -0.203958 23 8 0 -1.633641 2.627379 -0.218288 24 1 0 -1.503058 2.928452 -1.124146 25 1 0 -0.200762 2.280298 0.675693 26 8 0 0.558623 1.933984 1.200598 27 1 0 0.596811 2.494892 1.982570 28 1 0 0.087065 0.289303 1.600518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9028917 0.6666385 0.5759995 Standard basis: def2SVP (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 618.1645593962 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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 = 618.1463965050 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6391 LenP2D= 16511. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.82D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3298266.pbs/chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999988 -0.003857 -0.001411 0.002680 Ang= -0.56 deg. ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+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. Inv3: Mode=1 IEnd= 12966723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2070. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2054 2040. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2070. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2053 1491. Error on total polarization charges = 0.00751 SCF Done: E(RwB97XD) = -576.905061860 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6391 LenP2D= 16511. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006727 0.000007541 0.000018410 2 8 0.000061733 0.000023218 -0.000072201 3 6 0.000010047 -0.000010971 0.000020263 4 1 -0.000049889 -0.000033786 -0.000008552 5 1 0.000003975 -0.000000425 0.000009625 6 1 0.000030171 -0.000024663 -0.000038315 7 6 -0.000006478 -0.000004127 0.000006083 8 1 -0.000000287 -0.000001782 0.000002824 9 1 0.000001133 0.000000236 0.000005222 10 1 -0.000004831 -0.000000335 -0.000015773 11 8 0.000011501 -0.000001883 -0.000001281 12 1 0.000010288 0.000015437 -0.000001331 13 1 -0.000072549 0.000051121 0.000090227 14 8 0.000030726 -0.000021063 -0.000012634 15 6 -0.000002151 0.000008809 0.000010196 16 1 -0.000009657 -0.000004816 -0.000020637 17 1 -0.000000873 0.000007371 0.000000120 18 1 -0.000006628 0.000008060 0.000011274 19 6 0.000004018 -0.000032734 0.000020585 20 1 -0.000017764 0.000015502 0.000035291 21 1 -0.000029962 0.000018428 -0.000040377 22 1 0.000040781 0.000007349 -0.000008062 23 8 0.000018041 0.000010629 -0.000061258 24 1 -0.000016911 -0.000030168 0.000068799 25 1 0.000012233 -0.000001972 0.000016904 26 8 -0.000021098 0.000015543 -0.000018892 27 1 0.000011813 -0.000018580 -0.000017178 28 1 -0.000000653 -0.000001937 0.000000669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090227 RMS 0.000026109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 DE= -8.01D-06 DEPred=-8.13D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 5.0454D-01 4.1875D-01 Trust test= 9.86D-01 RLast= 1.40D-01 DXMaxT set to 4.19D-01 ITU= 1 0 Eigenvalues --- 0.00013 0.00034 0.00045 0.00054 0.00071 Eigenvalues --- 0.00085 0.00093 0.00117 0.00122 0.00142 Eigenvalues --- 0.00151 0.00185 0.00213 0.00235 0.00296 Eigenvalues --- 0.00346 0.00425 0.00485 0.00687 0.00707 Eigenvalues --- 0.00741 0.00888 0.01244 0.01463 0.01959 Eigenvalues --- 0.02204 0.02689 0.03480 0.04240 0.04604 Eigenvalues --- 0.04729 0.05059 0.05253 0.05632 0.06438 Eigenvalues --- 0.07955 0.09067 0.09338 0.09508 0.09573 Eigenvalues --- 0.09631 0.09805 0.09965 0.10272 0.12854 Eigenvalues --- 0.13037 0.13773 0.14219 0.15482 0.16031 Eigenvalues --- 0.16737 0.18221 0.19221 0.20581 0.26812 Eigenvalues --- 0.29604 0.35361 0.36671 0.43711 0.65936 Eigenvalues --- 0.71001 0.71436 0.75893 0.77703 0.79770 Eigenvalues --- 0.80006 0.82294 0.83164 0.83931 0.84716 Eigenvalues --- 0.87051 0.90478 0.92412 1.00880 1.10982 Eigenvalues --- 1.14713 1.16612 1.65494 RFO step: Lambda=-7.04476349D-07 EMin= 1.27540741D-04 Quartic linear search produced a step of 0.01011. B after Tr= -0.000065 0.000020 0.000015 Rot= 1.000000 -0.000032 -0.000005 -0.000018 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.34598 -0.00001 -0.00002 -0.00078 -0.00083 -3.34681 Y1 -1.40053 0.00001 0.00001 0.00050 0.00052 -1.40001 Z1 -1.60015 0.00002 -0.00000 0.00074 0.00069 -1.59946 X2 5.26368 0.00006 -0.00002 -0.00053 -0.00059 5.26309 Y2 -1.09413 0.00002 0.00011 0.00568 0.00606 -1.08807 Z2 -0.94010 -0.00007 -0.00017 0.00363 0.00335 -0.93675 X3 5.17265 0.00001 -0.00028 -0.00155 -0.00196 5.17069 Y3 1.55869 -0.00001 0.00012 0.00493 0.00533 1.56402 Z3 -1.14597 0.00002 -0.00001 -0.00300 -0.00294 -1.14892 X4 7.01698 -0.00005 -0.00039 -0.00284 -0.00339 7.01359 Y4 2.44606 -0.00003 0.00028 0.00671 0.00731 2.45336 Z4 -0.72922 -0.00001 0.00017 -0.00177 -0.00150 -0.73071 X5 4.56469 0.00000 -0.00022 0.00165 0.00126 4.56595 Y5 2.18544 -0.00000 0.00017 0.00005 0.00061 2.18605 Z5 -3.04255 0.00001 -0.00001 -0.00562 -0.00553 -3.04808 X6 3.77913 0.00003 -0.00044 -0.00424 -0.00482 3.77431 Y6 2.25526 -0.00002 -0.00011 0.00735 0.00738 2.26264 Z6 0.22888 -0.00004 -0.00005 -0.00722 -0.00715 0.22174 X7 -0.83522 -0.00001 0.00004 -0.00001 -0.00004 -0.83526 Y7 -0.52633 -0.00000 -0.00009 -0.00173 -0.00166 -0.52799 Z7 -2.58941 0.00001 0.00007 0.00081 0.00086 -2.58854 X8 -0.79396 -0.00000 0.00007 -0.00052 -0.00052 -0.79448 Y8 -0.90290 -0.00000 -0.00010 -0.00145 -0.00125 -0.90416 Z8 -4.63893 0.00000 0.00007 0.00074 0.00078 -4.63815 X9 -0.60470 0.00000 0.00011 0.00199 0.00196 -0.60274 Y9 1.50800 0.00000 -0.00009 -0.00201 -0.00196 1.50604 Z9 -2.28135 0.00001 0.00007 0.00119 0.00138 -2.27998 X10 0.75484 -0.00000 -0.00003 -0.00083 -0.00089 0.75395 Y10 -1.55590 -0.00000 -0.00015 -0.00319 -0.00318 -1.55907 Z10 -1.73985 -0.00002 0.00011 0.00053 0.00054 -1.73931 X11 -5.05846 0.00001 0.00001 0.00056 0.00049 -5.05796 Y11 0.08022 -0.00000 0.00008 0.00211 0.00210 0.08231 Z11 -1.14978 -0.00000 -0.00008 0.00060 0.00060 -1.14918 X12 -4.29260 0.00001 0.00018 0.00203 0.00201 -4.29059 Y12 3.30189 0.00002 0.00005 0.00163 0.00161 3.30350 Z12 -1.01635 -0.00000 -0.00018 -0.00144 -0.00135 -1.01770 X13 6.34712 -0.00007 0.00017 0.00346 0.00360 6.35073 Y13 -1.74037 0.00005 0.00031 0.00323 0.00393 -1.73645 Z13 -2.24920 0.00009 -0.00011 0.00843 0.00815 -2.24105 X14 -1.10992 0.00003 0.00011 0.00028 0.00040 -1.10953 Y14 -1.10201 -0.00002 -0.00002 -0.00476 -0.00502 -1.10702 Z14 3.41026 -0.00001 0.00020 -0.00041 -0.00026 3.41000 X15 1.15576 -0.00000 0.00010 0.00081 0.00097 1.15673 Y15 -2.35137 0.00001 -0.00012 -0.00285 -0.00316 -2.35453 Z15 3.97391 0.00001 0.00002 0.00140 0.00128 3.97518 X16 1.96396 -0.00001 0.00025 -0.00376 -0.00345 1.96050 Y16 -1.75972 -0.00000 -0.00020 -0.00570 -0.00618 -1.76590 Z16 5.81240 -0.00002 -0.00002 0.00424 0.00410 5.81650 X17 0.77063 -0.00000 0.00003 0.00339 0.00355 0.77418 Y17 -4.39379 0.00001 -0.00011 -0.00364 -0.00397 -4.39776 Z17 4.10316 0.00000 -0.00001 -0.00376 -0.00405 4.09911 X18 2.62055 -0.00001 0.00002 0.00313 0.00319 2.62374 Y18 -2.07837 0.00001 -0.00014 0.00247 0.00228 -2.07609 Z18 2.51102 0.00001 -0.00006 0.00485 0.00464 2.51566 X19 -3.70674 0.00000 -0.00013 -0.00336 -0.00342 -3.71016 Y19 -4.19322 -0.00003 0.00003 0.00092 0.00092 -4.19230 Z19 -1.25497 0.00002 0.00003 0.00124 0.00106 -1.25391 X20 -2.85892 -0.00002 0.00002 -0.00008 0.00004 -2.85888 Y20 -5.26493 0.00002 -0.00004 -0.00081 -0.00075 -5.26568 Z20 -2.81932 0.00004 0.00018 0.00433 0.00421 -2.81511 X21 -2.70805 -0.00003 -0.00036 -0.00812 -0.00837 -2.71642 Y21 -4.71303 0.00002 0.00005 0.00209 0.00204 -4.71099 Z21 0.49402 -0.00004 0.00016 0.00423 0.00412 0.49815 X22 -5.71874 0.00004 -0.00016 -0.00407 -0.00413 -5.72288 Y22 -4.65082 0.00001 0.00008 0.00229 0.00226 -4.64856 Z22 -1.05551 -0.00001 -0.00019 -0.00331 -0.00372 -1.05924 X23 -3.59491 0.00002 0.00028 0.00249 0.00252 -3.59239 Y23 5.00358 0.00001 0.00001 0.00149 0.00145 5.00502 Z23 -0.74331 -0.00006 -0.00024 -0.00187 -0.00174 -0.74504 X24 -3.13198 -0.00002 0.00046 0.00553 0.00570 -3.12628 Y24 5.58767 -0.00003 -0.00013 -0.00038 -0.00045 5.58723 Z24 -2.40447 0.00007 -0.00024 -0.00158 -0.00141 -2.40588 X25 -1.12754 0.00001 0.00010 0.00028 0.00016 -1.12738 Y25 4.42949 -0.00000 -0.00003 -0.00202 -0.00216 4.42733 Z25 1.30575 0.00002 -0.00001 -0.00091 -0.00061 1.30514 X26 0.17683 -0.00002 0.00001 0.00009 -0.00008 0.17676 Y26 3.81816 0.00002 -0.00001 -0.00562 -0.00576 3.81240 Z26 2.48744 -0.00002 0.00010 -0.00266 -0.00230 2.48514 X27 0.00822 0.00001 -0.00006 0.00771 0.00744 0.01566 Y27 4.87354 -0.00002 0.00005 -0.00337 -0.00356 4.86998 Z27 3.96057 -0.00002 0.00006 -0.00351 -0.00313 3.95744 X28 -0.70730 -0.00000 0.00014 -0.00088 -0.00080 -0.70810 Y28 0.67941 -0.00000 -0.00003 -0.00449 -0.00473 0.67468 Z28 3.11305 0.00000 0.00017 -0.00032 -0.00009 3.11296 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.008373 0.001800 NO RMS Displacement 0.003434 0.001200 NO Predicted change in Energy=-3.466771D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771056 -0.740852 -0.846397 2 8 0 2.785106 -0.575780 -0.495708 3 6 0 2.736209 0.827645 -0.607982 4 1 0 3.711431 1.298264 -0.386676 5 1 0 2.416199 1.156807 -1.612974 6 1 0 1.997277 1.197337 0.117338 7 6 0 -0.441999 -0.279399 -1.369799 8 1 0 -0.420421 -0.478459 -2.454404 9 1 0 -0.318955 0.796961 -1.206511 10 1 0 0.398973 -0.825026 -0.920402 11 8 0 -2.676559 0.043559 -0.608121 12 1 0 -2.270483 1.748137 -0.538544 13 1 0 3.360659 -0.918888 -1.185912 14 8 0 -0.587135 -0.585811 1.804494 15 6 0 0.612114 -1.245965 2.103577 16 1 0 1.037454 -0.934474 3.077961 17 1 0 0.409676 -2.327194 2.169155 18 1 0 1.388422 -1.098619 1.331228 19 6 0 -1.963334 -2.218470 -0.663542 20 1 0 -1.512855 -2.786475 -1.489691 21 1 0 -1.437468 -2.492949 0.263609 22 1 0 -3.028416 -2.459912 -0.560524 23 8 0 -1.901012 2.648545 -0.394260 24 1 0 -1.654356 2.956635 -1.273137 25 1 0 -0.596583 2.342844 0.690651 26 8 0 0.093535 2.017434 1.315082 27 1 0 0.008286 2.577083 2.094187 28 1 0 -0.374711 0.357024 1.647306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.572618 0.000000 3 C 4.778333 1.408757 0.000000 4 H 5.867453 2.093325 1.105222 0.000000 5 H 4.660671 2.094334 1.104882 1.789258 0.000000 6 H 4.345768 2.034807 1.099445 1.789564 1.780763 7 C 1.501093 3.356498 3.450640 4.550443 3.207977 8 H 2.116306 3.757840 3.883232 4.950196 3.380608 9 H 2.145495 3.467686 3.113391 4.143361 2.788506 10 H 2.172922 2.436414 2.879513 3.970592 2.911446 11 O 1.221479 5.497817 5.469264 6.513811 5.308977 12 H 2.557199 5.564297 5.091080 6.000728 4.844488 13 H 5.146015 0.961960 1.942761 2.382768 2.320108 14 O 2.907392 4.082039 4.343100 5.179637 4.871943 15 C 3.825831 3.453596 4.020471 4.720194 4.779204 16 H 4.829679 3.994254 4.424591 4.913144 5.317826 17 H 4.045445 3.976382 4.803983 5.529720 5.519864 18 H 3.853875 2.358343 3.047549 3.754013 3.848585 19 C 1.501253 5.027353 5.600679 6.681843 5.610190 20 H 2.159877 4.934332 5.647461 6.722715 5.567956 21 H 2.100770 4.699173 5.404220 6.427078 5.629657 22 H 2.148917 6.111561 6.636353 7.718785 6.620584 23 O 3.421890 5.689135 4.986499 5.772592 4.727457 24 H 3.723860 5.726357 4.924641 5.685743 4.463663 25 H 3.640204 4.621865 3.884556 4.561882 3.973692 26 O 3.969488 4.153104 3.478146 4.062309 3.835226 27 H 4.777215 4.935466 4.219456 4.637169 4.643088 28 H 3.061645 3.930276 3.871128 4.660426 4.365577 6 7 8 9 10 6 H 0.000000 7 C 3.215959 0.000000 8 H 3.907353 1.102931 0.000000 9 H 2.697741 1.095607 1.787240 0.000000 10 H 2.778746 1.098590 1.773323 1.796697 0.000000 11 O 4.868495 2.382795 2.961658 2.546367 3.211053 12 H 4.352854 2.853987 3.471451 2.271426 3.727329 13 H 2.834727 3.860437 4.012433 4.060064 2.975044 14 O 3.564450 3.192349 4.263511 3.324174 2.907696 15 C 3.439993 3.756294 4.736072 3.999640 3.060567 16 H 3.772423 4.732914 5.739374 4.816058 4.050500 17 H 4.376385 4.176483 5.048185 4.656862 3.435402 18 H 2.667517 3.364092 4.241170 3.598400 2.474612 19 C 5.288095 2.563836 2.935201 3.477301 2.754662 20 H 5.547461 2.728834 2.729656 3.787691 2.797581 21 H 5.043518 2.925540 3.532725 3.773040 2.748885 22 H 6.252404 3.478378 3.783460 4.285522 3.814363 23 O 4.190989 3.413686 4.026722 2.567298 4.199101 24 H 4.285204 3.457032 3.836385 2.540064 4.317585 25 H 2.892920 3.338489 4.228729 2.462936 3.690803 26 O 2.394031 3.573629 4.550017 2.831631 3.629085 27 H 3.125335 4.512366 5.496344 3.764376 4.562316 28 H 2.945039 3.084232 4.186185 2.888066 2.930692 11 12 13 14 15 11 O 0.000000 12 H 1.753660 0.000000 13 H 6.140696 6.264333 0.000000 14 O 3.253077 3.710903 4.963724 0.000000 15 C 4.453262 4.924918 4.299095 1.401232 0.000000 16 H 5.323311 5.587304 4.855733 2.093460 1.107865 17 H 4.781064 5.578818 4.684880 2.039368 1.101970 18 H 4.646474 4.998766 3.202814 2.095180 1.104938 19 C 2.372454 3.980444 5.505151 3.263541 3.903287 20 H 3.184410 4.694825 5.227935 4.068358 4.449746 21 H 2.954510 4.395927 5.253647 2.595105 3.023448 22 H 2.528524 4.275818 6.601980 3.881419 4.671676 23 O 2.726383 0.983901 6.406128 4.125754 5.265187 24 H 3.158031 1.542630 6.338586 4.812453 5.848156 25 H 3.361521 2.160217 5.460784 3.133331 4.041888 26 O 3.907469 3.016129 5.054806 2.734908 3.397120 27 H 4.574889 3.579276 5.849724 3.231463 3.870452 28 H 3.237857 3.210466 4.858813 0.979168 1.936899 16 17 18 19 20 16 H 0.000000 17 H 1.777555 0.000000 18 H 1.789189 1.780298 0.000000 19 C 4.965101 3.696913 4.058010 0.000000 20 H 5.549543 4.158632 4.384501 1.099128 0.000000 21 H 4.058899 2.659045 3.327104 1.100674 1.779298 22 H 5.665407 4.391951 4.994027 1.096953 1.807462 23 O 5.790417 6.055439 5.276260 4.874857 5.557884 24 H 6.427957 6.635394 5.699676 5.220037 5.748933 25 H 4.371515 5.000779 4.024209 4.950499 5.648306 26 O 3.565458 4.439052 3.374431 5.107695 5.790059 27 H 3.789200 4.921247 3.999709 5.872792 6.627655 28 H 2.389341 2.844752 2.308125 3.807481 4.584508 21 22 23 24 25 21 H 0.000000 22 H 1.792038 0.000000 23 O 5.204096 5.234024 0.000000 24 H 5.666268 5.633368 0.963423 0.000000 25 H 4.926901 5.526818 1.723954 2.313458 0.000000 26 O 4.877819 5.771577 2.701549 3.261304 0.985936 27 H 5.580900 6.452935 3.137338 3.774561 1.546172 28 H 3.341619 4.455535 3.427631 4.113935 2.215378 26 27 28 26 O 0.000000 27 H 0.963057 0.000000 28 H 1.756869 2.296748 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 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 6 0 -1.678744 -0.758740 -0.673216 2 8 0 2.884901 -0.749701 -0.959396 3 6 0 2.868847 0.655038 -1.064516 4 1 0 3.880860 1.091386 -0.981176 5 1 0 2.423728 0.999108 -2.015436 6 1 0 2.250932 1.046494 -0.243710 7 6 0 -0.420328 -0.340396 -1.376537 8 1 0 -0.556480 -0.535482 -2.453506 9 1 0 -0.239094 0.730474 -1.232503 10 1 0 0.455797 -0.916115 -1.048127 11 8 0 -2.515026 0.054901 -0.311786 12 1 0 -2.045234 1.744424 -0.300227 13 1 0 3.346907 -1.109200 -1.722730 14 8 0 -0.133363 -0.655140 1.787270 15 6 0 1.072553 -1.356828 1.917080 16 1 0 1.639550 -1.064061 2.822711 17 1 0 0.844377 -2.430841 2.010728 18 1 0 1.738587 -1.232617 1.044235 19 6 0 -1.894109 -2.229751 -0.464635 20 1 0 -1.582463 -2.809200 -1.345089 21 1 0 -1.254201 -2.525819 0.380553 22 1 0 -2.942164 -2.435381 -0.214429 23 8 0 -1.628759 2.631171 -0.209176 24 1 0 -1.496240 2.934438 -1.113970 25 1 0 -0.197445 2.276839 0.684024 26 8 0 0.561222 1.925582 1.206625 27 1 0 0.604225 2.484498 1.989723 28 1 0 0.087240 0.280608 1.601585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9031021 0.6667511 0.5760968 Standard basis: def2SVP (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 618.2096086004 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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 = 618.1914468207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6391 LenP2D= 16513. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.82D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3298266.pbs/chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001968 -0.000079 0.000672 Ang= -0.24 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12929328. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 2070. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2048 2016. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 2070. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2038 1. Error on total polarization charges = 0.00751 SCF Done: E(RwB97XD) = -576.905062118 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6391 LenP2D= 16513. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001986 0.000003476 0.000004196 2 8 0.000006188 -0.000022484 -0.000010280 3 6 0.000008102 0.000010321 -0.000009234 4 1 -0.000008333 -0.000000986 -0.000005555 5 1 0.000003987 0.000001524 0.000000448 6 1 -0.000004765 -0.000001246 0.000002346 7 6 -0.000001198 0.000001327 0.000003586 8 1 -0.000000671 -0.000000835 -0.000000239 9 1 -0.000004624 -0.000002883 -0.000000775 10 1 0.000000912 -0.000000373 0.000000651 11 8 0.000003325 -0.000001907 0.000002338 12 1 -0.000000104 0.000001707 0.000001294 13 1 -0.000011789 0.000009865 0.000016984 14 8 -0.000010441 -0.000001859 -0.000001940 15 6 0.000001161 -0.000005690 -0.000000182 16 1 0.000004438 0.000002961 0.000005058 17 1 -0.000000864 0.000002618 -0.000001765 18 1 0.000006825 0.000001936 -0.000012315 19 6 0.000002126 -0.000013010 0.000011703 20 1 -0.000009362 0.000007393 0.000015675 21 1 -0.000011664 0.000008180 -0.000016717 22 1 0.000018263 0.000002973 -0.000002216 23 8 0.000005508 0.000006767 -0.000019354 24 1 -0.000004940 -0.000008678 0.000022052 25 1 -0.000003182 0.000001346 -0.000004620 26 8 0.000007557 -0.000003626 -0.000002397 27 1 0.000004174 0.000000106 0.000002675 28 1 0.000001357 0.000001078 -0.000001416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022484 RMS 0.000007567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 DE= -2.57D-07 DEPred=-3.47D-07 R= 7.42D-01 Trust test= 7.42D-01 RLast= 3.15D-02 DXMaxT set to 4.19D-01 ITU= 0 1 0 Eigenvalues --- 0.00013 0.00032 0.00045 0.00049 0.00071 Eigenvalues --- 0.00084 0.00093 0.00118 0.00122 0.00143 Eigenvalues --- 0.00151 0.00186 0.00212 0.00236 0.00296 Eigenvalues --- 0.00344 0.00425 0.00485 0.00687 0.00707 Eigenvalues --- 0.00741 0.00888 0.01244 0.01463 0.01959 Eigenvalues --- 0.02204 0.02689 0.03480 0.04240 0.04604 Eigenvalues --- 0.04729 0.05059 0.05253 0.05632 0.06438 Eigenvalues --- 0.07955 0.09067 0.09338 0.09508 0.09573 Eigenvalues --- 0.09631 0.09805 0.09965 0.10272 0.12853 Eigenvalues --- 0.13037 0.13774 0.14219 0.15482 0.16031 Eigenvalues --- 0.16736 0.18221 0.19221 0.20581 0.26812 Eigenvalues --- 0.29604 0.35363 0.36672 0.43711 0.65936 Eigenvalues --- 0.71004 0.71431 0.75894 0.77703 0.79770 Eigenvalues --- 0.80006 0.82294 0.83162 0.83932 0.84716 Eigenvalues --- 0.87049 0.90477 0.92413 1.00882 1.10983 Eigenvalues --- 1.14714 1.16613 1.65495 RFO step: Lambda=-3.33308878D-07 EMin= 1.29319848D-04 Quartic linear search produced a step of 0.54117. B after Tr= 0.000034 0.000121 0.000228 Rot= 1.000000 -0.000022 0.000022 -0.000009 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.34681 -0.00000 -0.00045 -0.00067 -0.00099 -3.34780 Y1 -1.40001 0.00000 0.00028 -0.00013 0.00028 -1.39972 Z1 -1.59946 0.00000 0.00037 0.00102 0.00142 -1.59804 X2 5.26309 0.00001 -0.00032 0.00192 0.00170 5.26478 Y2 -1.08807 -0.00002 0.00328 0.00661 0.01015 -1.07792 Z2 -0.93675 -0.00001 0.00181 0.00306 0.00528 -0.93147 X3 5.17069 0.00001 -0.00106 -0.00136 -0.00237 5.16831 Y3 1.56402 0.00001 0.00289 0.00619 0.00934 1.57336 Z3 -1.14892 -0.00001 -0.00159 -0.00289 -0.00396 -1.15288 X4 7.01359 -0.00001 -0.00184 -0.00278 -0.00460 7.00899 Y4 2.45336 -0.00000 0.00395 0.00961 0.01385 2.46721 Z4 -0.73071 -0.00001 -0.00081 -0.00361 -0.00378 -0.73449 X5 4.56595 0.00000 0.00068 -0.00070 0.00011 4.56606 Y5 2.18605 0.00000 0.00033 0.00115 0.00182 2.18787 Z5 -3.04808 0.00000 -0.00299 -0.00477 -0.00724 -3.05532 X6 3.77431 -0.00000 -0.00261 -0.00326 -0.00588 3.76842 Y6 2.26264 -0.00000 0.00399 0.00733 0.01151 2.27415 Z6 0.22174 0.00000 -0.00387 -0.00525 -0.00863 0.21310 X7 -0.83526 -0.00000 -0.00002 0.00058 0.00072 -0.83454 Y7 -0.52799 0.00000 -0.00090 -0.00314 -0.00383 -0.53181 Z7 -2.58854 0.00000 0.00047 0.00151 0.00215 -2.58640 X8 -0.79448 -0.00000 -0.00028 0.00251 0.00248 -0.79200 Y8 -0.90416 -0.00000 -0.00068 -0.00733 -0.00770 -0.91186 Z8 -4.63815 -0.00000 0.00042 0.00232 0.00290 -4.63525 X9 -0.60274 -0.00000 0.00106 0.00106 0.00223 -0.60051 Y9 1.50604 -0.00000 -0.00106 -0.00266 -0.00351 1.50253 Z9 -2.27998 -0.00000 0.00075 -0.00226 -0.00124 -2.28122 X10 0.75395 0.00000 -0.00048 -0.00055 -0.00089 0.75306 Y10 -1.55907 -0.00000 -0.00172 -0.00201 -0.00352 -1.56259 Z10 -1.73931 0.00000 0.00029 0.00505 0.00554 -1.73377 X11 -5.05796 0.00000 0.00027 0.00053 0.00088 -5.05709 Y11 0.08231 -0.00000 0.00114 0.00183 0.00304 0.08536 Z11 -1.14918 0.00000 0.00032 -0.00079 -0.00046 -1.14964 X12 -4.29059 -0.00000 0.00109 0.00342 0.00452 -4.28607 Y12 3.30350 0.00000 0.00087 0.00135 0.00231 3.30581 Z12 -1.01770 0.00000 -0.00073 -0.00275 -0.00329 -1.02100 X13 6.35073 -0.00001 0.00195 0.00525 0.00737 6.35809 Y13 -1.73645 0.00001 0.00212 0.00529 0.00775 -1.72870 Z13 -2.24105 0.00002 0.00441 0.00640 0.01124 -2.22981 X14 -1.10953 -0.00001 0.00022 -0.00263 -0.00251 -1.11203 Y14 -1.10702 -0.00000 -0.00271 -0.00259 -0.00536 -1.11238 Z14 3.41000 -0.00000 -0.00014 0.00357 0.00357 3.41357 X15 1.15673 0.00000 0.00052 -0.00146 -0.00103 1.15569 Y15 -2.35453 -0.00001 -0.00171 -0.00400 -0.00574 -2.36027 Z15 3.97518 -0.00000 0.00069 -0.00347 -0.00260 3.97258 X16 1.96050 0.00000 -0.00187 0.00115 -0.00090 1.95960 Y16 -1.76590 0.00000 -0.00335 -0.00940 -0.01284 -1.77874 Z16 5.81650 0.00001 0.00222 -0.00274 -0.00029 5.81621 X17 0.77418 -0.00000 0.00192 -0.00094 0.00092 0.77509 Y17 -4.39776 0.00000 -0.00215 -0.00447 -0.00666 -4.40442 Z17 4.09911 -0.00000 -0.00219 -0.00912 -0.01124 4.08787 X18 2.62374 0.00001 0.00173 -0.00347 -0.00178 2.62195 Y18 -2.07609 0.00000 0.00123 0.00066 0.00195 -2.07414 Z18 2.51566 -0.00001 0.00251 -0.00474 -0.00198 2.51368 X19 -3.71016 0.00000 -0.00185 -0.00348 -0.00517 -3.71533 Y19 -4.19230 -0.00001 0.00050 0.00052 0.00112 -4.19118 Z19 -1.25391 0.00001 0.00057 0.00334 0.00380 -1.25012 X20 -2.85888 -0.00001 0.00002 -0.00172 -0.00144 -2.86032 Y20 -5.26568 0.00001 -0.00041 -0.00206 -0.00227 -5.26795 Z20 -2.81511 0.00002 0.00228 0.00610 0.00826 -2.80685 X21 -2.71642 -0.00001 -0.00453 -0.00702 -0.01145 -2.72788 Y21 -4.71099 0.00001 0.00110 0.00188 0.00303 -4.70796 Z21 0.49815 -0.00002 0.00223 0.00575 0.00789 0.50604 X22 -5.72288 0.00002 -0.00224 -0.00419 -0.00626 -5.72913 Y22 -4.64856 0.00000 0.00122 0.00244 0.00372 -4.64484 Z22 -1.05924 -0.00000 -0.00201 0.00052 -0.00171 -1.06095 X23 -3.59239 0.00001 0.00136 0.00531 0.00665 -3.58574 Y23 5.00502 0.00001 0.00078 0.00065 0.00152 5.00654 Z23 -0.74504 -0.00002 -0.00094 -0.00308 -0.00374 -0.74878 X24 -3.12628 -0.00000 0.00308 0.00767 0.01079 -3.11549 Y24 5.58723 -0.00001 -0.00024 -0.00081 -0.00089 5.58634 Z24 -2.40588 0.00002 -0.00077 -0.00295 -0.00338 -2.40926 X25 -1.12738 -0.00000 0.00009 0.00257 0.00256 -1.12482 Y25 4.42733 0.00000 -0.00117 -0.00267 -0.00380 4.42354 Z25 1.30514 -0.00000 -0.00033 -0.00050 -0.00046 1.30469 X26 0.17676 0.00001 -0.00004 0.00047 0.00029 0.17704 Y26 3.81240 -0.00000 -0.00312 -0.00418 -0.00729 3.80511 Z26 2.48514 -0.00000 -0.00124 0.00112 0.00028 2.48542 X27 0.01566 0.00000 0.00403 0.00331 0.00711 0.02277 Y27 4.86998 0.00000 -0.00193 -0.00083 -0.00281 4.86717 Z27 3.95744 0.00000 -0.00169 -0.00093 -0.00218 3.95526 X28 -0.70810 0.00000 -0.00043 -0.00248 -0.00302 -0.71112 Y28 0.67468 0.00000 -0.00256 -0.00260 -0.00519 0.66949 Z28 3.11296 -0.00000 -0.00005 0.00369 0.00386 3.11682 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.013846 0.001800 NO RMS Displacement 0.005350 0.001200 NO Predicted change in Energy=-4.073133D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771582 -0.740703 -0.845647 2 8 0 2.786003 -0.570408 -0.492913 3 6 0 2.734954 0.832586 -0.610079 4 1 0 3.708996 1.305591 -0.388675 5 1 0 2.416257 1.157769 -1.616805 6 1 0 1.994164 1.203427 0.112770 7 6 0 -0.441620 -0.281423 -1.368662 8 1 0 -0.419107 -0.482535 -2.452869 9 1 0 -0.317776 0.795103 -1.207168 10 1 0 0.398503 -0.826887 -0.917472 11 8 0 -2.676095 0.045168 -0.608362 12 1 0 -2.268091 1.749359 -0.540288 13 1 0 3.364557 -0.914788 -1.179966 14 8 0 -0.588461 -0.588645 1.806382 15 6 0 0.611567 -1.249002 2.102200 16 1 0 1.036976 -0.941268 3.077808 17 1 0 0.410162 -2.330718 2.163207 18 1 0 1.387478 -1.097588 1.330182 19 6 0 -1.966068 -2.217878 -0.661534 20 1 0 -1.513617 -2.787679 -1.485323 21 1 0 -1.443530 -2.491343 0.267784 22 1 0 -3.031727 -2.457942 -0.561430 23 8 0 -1.897494 2.649346 -0.396237 24 1 0 -1.648647 2.956165 -1.274926 25 1 0 -0.595230 2.340836 0.690410 26 8 0 0.093687 2.013578 1.315230 27 1 0 0.012051 2.575598 2.093033 28 1 0 -0.376310 0.354277 1.649351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.574385 0.000000 3 C 4.779079 1.408803 0.000000 4 H 5.867953 2.093360 1.105220 0.000000 5 H 4.662282 2.094383 1.104902 1.789226 0.000000 6 H 4.345002 2.034786 1.099457 1.789563 1.780920 7 C 1.501093 3.356784 3.450665 4.550451 3.209410 8 H 2.116365 3.757909 3.882463 4.949699 3.380664 9 H 2.145448 3.465289 3.110801 4.140704 2.788237 10 H 2.172982 2.438481 2.882247 3.973217 2.915349 11 O 1.221492 5.497889 5.468043 6.512014 5.309133 12 H 2.557377 5.561244 5.086827 5.995456 4.842725 13 H 5.149951 0.961958 1.942804 2.382198 2.320689 14 O 2.907947 4.083393 4.347904 5.184067 4.878166 15 C 3.824601 3.453010 4.024704 4.724878 4.783352 16 H 4.829257 3.993330 4.430598 4.919814 5.324262 17 H 4.042444 3.974706 4.806482 5.533277 5.521091 18 H 3.852435 2.357428 3.050553 3.757550 3.850942 19 C 1.501257 5.032373 5.604248 6.685480 5.613583 20 H 2.160056 4.938411 5.650020 6.725562 5.570257 21 H 2.100497 4.707186 5.410996 6.433985 5.636102 22 H 2.148874 6.116655 6.639621 7.722136 6.623271 23 O 3.422025 5.684304 4.980555 5.765282 4.724726 24 H 3.723738 5.719649 4.916052 5.675753 4.458088 25 H 3.638565 4.616095 3.880234 4.556590 3.973907 26 O 3.966696 4.146677 3.475320 4.058940 3.837130 27 H 4.776509 4.927401 4.214156 4.630248 4.642558 28 H 3.061173 3.929957 3.874760 4.663505 4.371705 6 7 8 9 10 6 H 0.000000 7 C 3.214415 0.000000 8 H 3.904977 1.102931 0.000000 9 H 2.693331 1.095594 1.787287 0.000000 10 H 2.780235 1.098594 1.773276 1.796616 0.000000 11 O 4.865482 2.382771 2.962208 2.546103 3.210791 12 H 4.346417 2.854169 3.472472 2.271357 3.726934 13 H 2.834781 3.863126 4.015375 4.060055 2.978945 14 O 3.570686 3.193251 4.263937 3.327088 2.906929 15 C 3.447291 3.753971 4.732697 3.999246 3.056468 16 H 3.782509 4.732096 5.737508 4.817817 4.047591 17 H 4.382184 4.171239 5.040994 4.654039 3.428152 18 H 2.672981 3.360875 4.237159 3.595597 2.470486 19 C 5.290398 2.563949 2.934858 3.477448 2.755278 20 H 5.548635 2.728389 2.729064 3.787312 2.797027 21 H 5.049068 2.926691 3.533653 3.774060 2.751059 22 H 6.254579 3.478148 3.782270 4.285419 3.814916 23 O 4.182675 3.413883 4.027908 2.567360 4.198510 24 H 4.274092 3.456542 3.837183 2.538897 4.316257 25 H 2.886576 3.337606 4.228787 2.463143 3.688801 26 O 2.390411 3.571675 4.548858 2.831338 3.625757 27 H 3.119786 4.511288 5.495753 3.764343 4.559538 28 H 2.949794 3.084928 4.186919 2.890927 2.929857 11 12 13 14 15 11 O 0.000000 12 H 1.753673 0.000000 13 H 6.143105 6.263673 0.000000 14 O 3.254370 3.714065 4.964977 0.000000 15 C 4.453173 4.925987 4.296891 1.401302 0.000000 16 H 5.324266 5.590489 4.852523 2.093541 1.107919 17 H 4.780316 5.579333 4.680824 2.039459 1.101997 18 H 4.645049 4.996694 3.200484 2.095263 1.104978 19 C 2.372414 3.980565 5.512022 3.262332 3.901429 20 H 3.185191 4.695428 5.234266 4.065339 4.444576 21 H 2.953090 4.395047 5.263003 2.592043 3.021906 22 H 2.528683 4.276093 6.608810 3.882056 4.672265 23 O 2.726345 0.983905 6.403630 4.129127 5.266374 24 H 3.158142 1.542655 6.334471 4.814991 5.847818 25 H 3.359598 2.159381 5.456859 3.134852 4.041837 26 O 3.904681 3.015088 5.049745 2.734616 3.395873 27 H 4.574575 3.579958 5.842484 3.233453 3.871313 28 H 3.237566 3.212415 4.858976 0.979167 1.936872 16 17 18 19 20 16 H 0.000000 17 H 1.777629 0.000000 18 H 1.789269 1.780362 0.000000 19 C 4.962931 3.693015 4.058110 0.000000 20 H 5.544089 4.149880 4.381761 1.099097 0.000000 21 H 4.056091 2.656050 3.329542 1.100664 1.779357 22 H 5.665572 4.391633 4.995812 1.096941 1.807474 23 O 5.794188 6.056160 5.273621 4.874932 5.558302 24 H 6.430307 6.634048 5.695398 5.219936 5.749282 25 H 4.374468 5.000336 4.020348 4.948618 5.646141 26 O 3.567575 4.437582 3.369492 5.104450 5.786069 27 H 3.793230 4.922942 3.995752 5.871798 6.625484 28 H 2.390879 2.844606 2.306670 3.805720 4.581652 21 22 23 24 25 21 H 0.000000 22 H 1.791950 0.000000 23 O 5.203239 5.234326 0.000000 24 H 5.665454 5.633343 0.963410 0.000000 25 H 4.924244 5.525567 1.723912 2.313193 0.000000 26 O 4.873858 5.769278 2.701504 3.260844 0.985953 27 H 5.578901 6.453471 3.138195 3.774374 1.546368 28 H 3.338448 4.455039 3.430128 4.115831 2.216734 26 27 28 26 O 0.000000 27 H 0.963072 0.000000 28 H 1.756649 2.298248 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 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 6 0 -1.681370 -0.749931 -0.677070 2 8 0 2.884244 -0.748287 -0.960207 3 6 0 2.869720 0.656729 -1.062407 4 1 0 3.881985 1.091933 -0.976224 5 1 0 2.426827 1.003214 -2.013513 6 1 0 2.250656 1.046959 -0.241868 7 6 0 -0.420616 -0.333943 -1.377595 8 1 0 -0.556178 -0.524968 -2.455366 9 1 0 -0.235574 0.735737 -1.229711 10 1 0 0.453058 -0.913920 -1.050137 11 8 0 -2.514341 0.065784 -0.312638 12 1 0 -2.037666 1.753324 -0.293736 13 1 0 3.348702 -1.106556 -1.722628 14 8 0 -0.137077 -0.667140 1.785542 15 6 0 1.066949 -1.373420 1.908578 16 1 0 1.634702 -1.090989 2.817078 17 1 0 0.835811 -2.447687 1.991784 18 1 0 1.733398 -1.242547 1.036973 19 6 0 -1.903315 -2.220850 -0.474811 20 1 0 -1.591009 -2.798457 -1.356202 21 1 0 -1.267501 -2.522265 0.371563 22 1 0 -2.952989 -2.423150 -0.228763 23 8 0 -1.617419 2.637827 -0.198257 24 1 0 -1.481578 2.944139 -1.101517 25 1 0 -0.189447 2.271595 0.695409 26 8 0 0.566792 1.913422 1.216867 27 1 0 0.614792 2.470282 2.001158 28 1 0 0.086212 0.268993 1.605084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9032492 0.6668677 0.5761968 Standard basis: def2SVP (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 618.2425750456 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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 = 618.2244101922 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6390 LenP2D= 16512. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.82D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3298266.pbs/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 -0.002743 0.000182 0.001516 Ang= -0.36 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12979200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2067. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2066 1576. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2067. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1858 495. Error on total polarization charges = 0.00751 SCF Done: E(RwB97XD) = -576.905061897 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6390 LenP2D= 16512. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003175 0.000003353 0.000003728 2 8 0.000005328 0.000000492 -0.000014916 3 6 0.000005513 -0.000006800 -0.000009699 4 1 -0.000002748 -0.000002521 -0.000004185 5 1 0.000003521 -0.000003268 0.000006720 6 1 0.000005189 -0.000006324 0.000003637 7 6 -0.000001962 0.000000219 0.000000849 8 1 -0.000002037 0.000000441 0.000002876 9 1 -0.000009074 -0.000001993 -0.000001560 10 1 -0.000002081 0.000001953 -0.000002290 11 8 0.000008747 -0.000008009 0.000001390 12 1 0.000002224 0.000004003 0.000000698 13 1 -0.000014380 0.000010266 0.000010915 14 8 0.000019440 -0.000013853 -0.000001853 15 6 0.000001902 0.000005273 0.000003953 16 1 -0.000006445 -0.000003344 -0.000020882 17 1 -0.000000641 0.000016429 -0.000000053 18 1 -0.000011589 0.000000150 0.000012528 19 6 0.000002850 -0.000004935 0.000005118 20 1 -0.000006426 0.000004624 0.000006757 21 1 -0.000001811 0.000006724 -0.000007436 22 1 0.000006684 -0.000000163 0.000000242 23 8 0.000000550 -0.000001979 -0.000003463 24 1 -0.000003607 -0.000003409 0.000008850 25 1 0.000008685 -0.000004402 0.000006363 26 8 -0.000008951 0.000021829 0.000014572 27 1 0.000002562 -0.000015106 -0.000020985 28 1 0.000001731 0.000000352 -0.000001874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021829 RMS 0.000007748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 DE= 2.21D-07 DEPred=-4.07D-08 R=-5.43D+00 Trust test=-5.43D+00 RLast= 4.90D-02 DXMaxT set to 2.09D-01 ITU= -1 0 1 0 Eigenvalues --- 0.00015 0.00030 0.00044 0.00049 0.00071 Eigenvalues --- 0.00084 0.00093 0.00118 0.00123 0.00143 Eigenvalues --- 0.00151 0.00187 0.00212 0.00236 0.00296 Eigenvalues --- 0.00343 0.00425 0.00486 0.00687 0.00707 Eigenvalues --- 0.00741 0.00888 0.01244 0.01463 0.01959 Eigenvalues --- 0.02204 0.02689 0.03480 0.04241 0.04604 Eigenvalues --- 0.04729 0.05059 0.05253 0.05632 0.06438 Eigenvalues --- 0.07955 0.09068 0.09338 0.09508 0.09573 Eigenvalues --- 0.09631 0.09805 0.09965 0.10272 0.12853 Eigenvalues --- 0.13037 0.13774 0.14219 0.15482 0.16031 Eigenvalues --- 0.16736 0.18221 0.19221 0.20581 0.26812 Eigenvalues --- 0.29604 0.35363 0.36670 0.43712 0.65935 Eigenvalues --- 0.71012 0.71424 0.75890 0.77703 0.79770 Eigenvalues --- 0.80008 0.82296 0.83160 0.83933 0.84716 Eigenvalues --- 0.87046 0.90477 0.92415 1.00880 1.10991 Eigenvalues --- 1.14714 1.16614 1.65495 RFO step: Lambda=-6.32653651D-08 EMin= 1.46802584D-04 Quartic linear search produced a step of -0.84858. B after Tr= -0.000118 -0.000062 0.000005 Rot= 1.000000 0.000005 -0.000004 -0.000001 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.34780 -0.00000 0.00084 0.00020 0.00092 -3.34689 Y1 -1.39972 0.00000 -0.00024 0.00027 -0.00005 -1.39978 Z1 -1.59804 0.00000 -0.00120 0.00011 -0.00105 -1.59909 X2 5.26478 0.00001 -0.00144 -0.00014 -0.00170 5.26308 Y2 -1.07792 0.00000 -0.00861 -0.00189 -0.01056 -1.08848 Z2 -0.93147 -0.00001 -0.00448 0.00045 -0.00406 -0.93553 X3 5.16831 0.00001 0.00201 0.00125 0.00313 5.17144 Y3 1.57336 -0.00001 -0.00792 -0.00180 -0.00978 1.56358 Z3 -1.15288 -0.00001 0.00336 0.00070 0.00400 -1.14888 X4 7.00899 -0.00000 0.00390 0.00127 0.00505 7.01403 Y4 2.46721 -0.00000 -0.01175 -0.00267 -0.01447 2.45274 Z4 -0.73449 -0.00000 0.00321 0.00240 0.00552 -0.72897 X5 4.56606 0.00000 -0.00009 0.00320 0.00296 4.56903 Y5 2.18787 -0.00000 -0.00154 -0.00131 -0.00294 2.18493 Z5 -3.05532 0.00001 0.00614 0.00023 0.00631 -3.04900 X6 3.76842 0.00001 0.00499 0.00034 0.00521 3.77364 Y6 2.27415 -0.00001 -0.00977 -0.00139 -0.01121 2.26294 Z6 0.21310 0.00000 0.00732 -0.00040 0.00687 0.21998 X7 -0.83454 -0.00000 -0.00061 -0.00035 -0.00110 -0.83564 Y7 -0.53181 0.00000 0.00325 0.00169 0.00485 -0.52696 Z7 -2.58640 0.00000 -0.00182 -0.00001 -0.00182 -2.58822 X8 -0.79200 -0.00000 -0.00211 -0.00058 -0.00285 -0.79485 Y8 -0.91186 0.00000 0.00654 0.00231 0.00873 -0.90312 Z8 -4.63525 0.00000 -0.00246 -0.00014 -0.00257 -4.63783 X9 -0.60051 -0.00001 -0.00189 -0.00126 -0.00329 -0.60380 Y9 1.50253 -0.00000 0.00298 0.00170 0.00460 1.50712 Z9 -2.28122 -0.00000 0.00105 0.00052 0.00157 -2.27965 X10 0.75306 -0.00000 0.00075 0.00024 0.00086 0.75392 Y10 -1.56259 0.00000 0.00298 0.00207 0.00498 -1.55761 Z10 -1.73377 -0.00000 -0.00470 -0.00065 -0.00533 -1.73910 X11 -5.05709 0.00001 -0.00074 -0.00053 -0.00141 -5.05849 Y11 0.08536 -0.00001 -0.00258 -0.00069 -0.00335 0.08200 Z11 -1.14964 0.00000 0.00039 0.00042 0.00086 -1.14878 X12 -4.28607 0.00000 -0.00384 -0.00223 -0.00619 -4.29226 Y12 3.30581 0.00000 -0.00196 -0.00033 -0.00237 3.30344 Z12 -1.02100 0.00000 0.00280 0.00149 0.00430 -1.01670 X13 6.35809 -0.00001 -0.00625 0.00096 -0.00542 6.35267 Y13 -1.72870 0.00001 -0.00657 -0.00216 -0.00881 -1.73751 Z13 -2.22981 0.00001 -0.00954 0.00152 -0.00805 -2.23786 X14 -1.11203 0.00002 0.00213 -0.00046 0.00158 -1.11045 Y14 -1.11238 -0.00001 0.00454 0.00080 0.00532 -1.10706 Z14 3.41357 -0.00000 -0.00303 -0.00019 -0.00319 3.41037 X15 1.15569 0.00000 0.00088 -0.00035 0.00044 1.15614 Y15 -2.36027 0.00001 0.00487 0.00069 0.00553 -2.35474 Z15 3.97258 0.00000 0.00221 -0.00077 0.00146 3.97404 X16 1.95960 -0.00001 0.00077 0.00082 0.00152 1.96112 Y16 -1.77874 -0.00000 0.01089 0.00163 0.01253 -1.76621 Z16 5.81621 -0.00002 0.00025 -0.00157 -0.00132 5.81489 X17 0.77509 -0.00000 -0.00078 -0.00071 -0.00157 0.77353 Y17 -4.40442 0.00002 0.00565 0.00086 0.00649 -4.39793 Z17 4.08787 -0.00000 0.00954 0.00066 0.01024 4.09811 X18 2.62195 -0.00001 0.00151 -0.00112 0.00030 2.62226 Y18 -2.07414 0.00000 -0.00165 -0.00044 -0.00213 -2.07627 Z18 2.51368 0.00001 0.00168 -0.00177 -0.00009 2.51359 X19 -3.71533 0.00000 0.00439 0.00172 0.00598 -3.70935 Y19 -4.19118 -0.00000 -0.00095 0.00005 -0.00098 -4.19216 Z19 -1.25012 0.00001 -0.00322 -0.00019 -0.00333 -1.25345 X20 -2.86032 -0.00001 0.00122 0.00254 0.00363 -2.85669 Y20 -5.26795 0.00000 0.00193 0.00062 0.00245 -5.26550 Z20 -2.80685 0.00001 -0.00701 -0.00008 -0.00700 -2.81386 X21 -2.72788 -0.00000 0.00972 0.00170 0.01131 -2.71656 Y21 -4.70796 0.00001 -0.00258 0.00058 -0.00206 -4.71001 Z21 0.50604 -0.00001 -0.00669 -0.00008 -0.00670 0.49934 X22 -5.72913 0.00001 0.00531 0.00198 0.00717 -5.72196 Y22 -4.64484 -0.00000 -0.00316 -0.00110 -0.00434 -4.64918 Z22 -1.06095 0.00000 0.00145 -0.00053 0.00102 -1.05993 X23 -3.58574 0.00000 -0.00564 -0.00300 -0.00877 -3.59452 Y23 5.00654 -0.00000 -0.00129 -0.00006 -0.00142 5.00512 Z23 -0.74878 -0.00000 0.00317 0.00178 0.00494 -0.74384 X24 -3.11549 -0.00000 -0.00916 -0.00415 -0.01345 -3.12894 Y24 5.58634 -0.00000 0.00075 0.00073 0.00139 5.58774 Z24 -2.40926 0.00001 0.00287 0.00178 0.00463 -2.40463 X25 -1.12482 0.00001 -0.00217 -0.00108 -0.00336 -1.12818 Y25 4.42354 -0.00000 0.00322 0.00043 0.00359 4.42713 Z25 1.30469 0.00001 0.00039 -0.00050 -0.00014 1.30454 X26 0.17704 -0.00001 -0.00024 0.00037 0.00003 0.17707 Y26 3.80511 0.00002 0.00618 0.00016 0.00631 3.81142 Z26 2.48542 0.00001 -0.00024 -0.00224 -0.00251 2.48291 X27 0.02277 0.00000 -0.00604 0.00290 -0.00323 0.01955 Y27 4.86717 -0.00002 0.00238 0.00035 0.00271 4.86989 Z27 3.95526 -0.00002 0.00185 -0.00211 -0.00031 3.95495 X28 -0.71112 0.00000 0.00256 -0.00023 0.00224 -0.70888 Y28 0.66949 0.00000 0.00440 0.00062 0.00500 0.67448 Z28 3.11682 -0.00000 -0.00328 -0.00097 -0.00425 3.11258 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.014473 0.001800 NO RMS Displacement 0.005379 0.001200 NO Predicted change in Energy=-3.024957D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771097 -0.740729 -0.846201 2 8 0 2.785104 -0.575998 -0.495061 3 6 0 2.736610 0.827408 -0.607960 4 1 0 3.711667 1.297933 -0.385752 5 1 0 2.417825 1.156213 -1.613464 6 1 0 1.996923 1.197496 0.116406 7 6 0 -0.442202 -0.278857 -1.369625 8 1 0 -0.420614 -0.477912 -2.454231 9 1 0 -0.319519 0.797535 -1.206336 10 1 0 0.398958 -0.824251 -0.920293 11 8 0 -2.676840 0.043394 -0.607908 12 1 0 -2.271369 1.748107 -0.538013 13 1 0 3.361688 -0.919451 -1.184227 14 8 0 -0.587626 -0.585832 1.804692 15 6 0 0.611802 -1.246073 2.102972 16 1 0 1.037782 -0.934639 3.077109 17 1 0 0.409333 -2.327286 2.168628 18 1 0 1.387639 -1.098713 1.330134 19 6 0 -1.962904 -2.218395 -0.663296 20 1 0 -1.511698 -2.786382 -1.489029 21 1 0 -1.437542 -2.492432 0.264240 22 1 0 -3.027931 -2.460240 -0.560888 23 8 0 -1.902136 2.648593 -0.393625 24 1 0 -1.655765 2.956903 -1.272477 25 1 0 -0.597009 2.342738 0.690335 26 8 0 0.093701 2.016916 1.313899 27 1 0 0.010344 2.577033 2.092871 28 1 0 -0.375125 0.356921 1.647105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.572680 0.000000 3 C 4.778623 1.408775 0.000000 4 H 5.867611 2.093343 1.105217 0.000000 5 H 4.661989 2.094343 1.104886 1.789243 0.000000 6 H 4.345262 2.034798 1.099459 1.789581 1.780818 7 C 1.501086 3.356882 3.450913 4.550703 3.209148 8 H 2.116279 3.758271 3.883381 4.950554 3.381418 9 H 2.145468 3.468600 3.114301 4.144179 2.790600 10 H 2.172925 2.436420 2.879262 3.970320 2.911794 11 O 1.221476 5.498109 5.469929 6.514311 5.310849 12 H 2.557256 5.565180 5.092390 6.001880 4.847212 13 H 5.147007 0.961956 1.942762 2.382612 2.320238 14 O 2.907203 4.082189 4.343810 5.179820 4.873524 15 C 3.825075 3.452827 4.020359 4.719627 4.779601 16 H 4.829054 3.992763 4.423863 4.911766 5.317674 17 H 4.044827 3.975743 4.803931 5.529238 5.520237 18 H 3.852557 2.357430 3.047274 3.753570 3.848472 19 C 1.501246 5.026863 5.600483 6.681493 5.610845 20 H 2.159910 4.933181 5.646582 6.721785 5.567826 21 H 2.100667 4.698936 5.404223 6.426797 5.630474 22 H 2.148896 6.111144 6.636323 7.718596 6.621397 23 O 3.421915 5.690210 4.988047 5.774005 4.730461 24 H 3.723909 5.727746 4.926387 5.687512 4.466866 25 H 3.639670 4.621999 3.885204 4.562266 3.975494 26 O 3.968389 4.152010 3.477563 4.061457 3.835598 27 H 4.776947 4.933385 4.217607 4.634595 4.642372 28 H 3.061070 3.930173 3.871637 4.660459 4.367006 6 7 8 9 10 6 H 0.000000 7 C 3.215157 0.000000 8 H 3.906361 1.102932 0.000000 9 H 2.697317 1.095598 1.787241 0.000000 10 H 2.777715 1.098592 1.773306 1.796726 0.000000 11 O 4.868330 2.382785 2.961625 2.546332 3.211063 12 H 4.353131 2.854122 3.471649 2.271555 3.727441 13 H 2.834730 3.861905 4.014185 4.061996 2.975986 14 O 3.565173 3.192439 4.263562 3.324436 2.907875 15 C 3.440353 3.755711 4.735405 3.999402 3.059962 16 H 3.772494 4.732214 5.738575 4.815662 4.049630 17 H 4.376772 4.176171 5.047754 4.656835 3.435208 18 H 2.667759 3.362912 4.239881 3.597753 2.473306 19 C 5.287388 2.563833 2.935198 3.477275 2.754647 20 H 5.546091 2.728692 2.729672 3.787568 2.797146 21 H 5.043112 2.925770 3.533061 3.773123 2.749306 22 H 6.251953 3.478287 3.783183 4.285464 3.814342 23 O 4.191476 3.413788 4.026915 2.567409 4.199174 24 H 4.285631 3.457212 3.836678 2.540236 4.317760 25 H 2.893001 3.337688 4.227941 2.462116 3.689973 26 O 2.393259 3.571984 4.548351 2.830057 3.627262 27 H 3.123465 4.511074 5.494958 3.763003 4.560583 28 H 2.945541 3.083727 4.185687 2.887795 2.930172 11 12 13 14 15 11 O 0.000000 12 H 1.753665 0.000000 13 H 6.141908 6.266162 0.000000 14 O 3.252902 3.710866 4.964073 0.000000 15 C 4.452725 4.924692 4.298166 1.401256 0.000000 16 H 5.322998 5.587192 4.853839 2.093481 1.107877 17 H 4.780558 5.578611 4.684018 2.039372 1.101964 18 H 4.645471 4.998269 3.201721 2.095215 1.104951 19 C 2.372437 3.980450 5.505443 3.263068 3.902148 20 H 3.184582 4.695011 5.227641 4.067546 4.447952 21 H 2.954135 4.395572 5.254040 2.594316 3.022277 22 H 2.528568 4.275874 6.602258 3.881296 4.670975 23 O 2.726380 0.983898 6.408106 4.125777 5.265102 24 H 3.157971 1.542593 6.341036 4.812573 5.848121 25 H 3.361267 2.160071 5.461423 3.133433 4.041823 26 O 3.906920 3.015857 5.053971 2.734846 3.396787 27 H 4.575422 3.579788 5.847759 3.231769 3.870141 28 H 3.237479 3.210278 4.858944 0.979170 1.936861 16 17 18 19 20 16 H 0.000000 17 H 1.777568 0.000000 18 H 1.789202 1.780321 0.000000 19 C 4.964149 3.695830 4.056302 0.000000 20 H 5.547830 4.156872 4.382016 1.099105 0.000000 21 H 4.057854 2.657991 3.325693 1.100647 1.779286 22 H 5.665024 4.391210 4.992692 1.096932 1.807423 23 O 5.790394 6.055361 5.276008 4.874832 5.557995 24 H 6.427923 6.635396 5.699466 5.220071 5.749172 25 H 4.371548 5.000719 4.023898 4.949941 5.647492 26 O 3.565372 4.438724 3.373675 5.106543 5.788384 27 H 3.788957 4.921105 3.998727 5.872503 6.626677 28 H 2.389423 2.844701 2.307960 3.806737 4.583393 21 22 23 24 25 21 H 0.000000 22 H 1.791985 0.000000 23 O 5.203727 5.234077 0.000000 24 H 5.666072 5.633350 0.963397 0.000000 25 H 4.926147 5.526621 1.723912 2.313178 0.000000 26 O 4.876547 5.770991 2.701484 3.260912 0.985937 27 H 5.580300 6.453501 3.137732 3.774359 1.546247 28 H 3.340638 4.455223 3.427550 4.113867 2.215425 26 27 28 26 O 0.000000 27 H 0.963056 0.000000 28 H 1.756817 2.296996 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 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 6 0 -1.678175 -0.759134 -0.673593 2 8 0 2.885610 -0.748368 -0.958455 3 6 0 2.869272 0.656361 -1.063891 4 1 0 3.881037 1.093037 -0.979329 5 1 0 2.425313 1.000085 -2.015483 6 1 0 2.250162 1.047760 -0.243941 7 6 0 -0.419958 -0.339634 -1.376564 8 1 0 -0.555809 -0.534498 -2.453612 9 1 0 -0.239576 0.731322 -1.232168 10 1 0 0.456541 -0.914828 -1.048225 11 8 0 -2.515127 0.053768 -0.312062 12 1 0 -2.046627 1.743648 -0.299578 13 1 0 3.349071 -1.107852 -1.720908 14 8 0 -0.133761 -0.655622 1.787280 15 6 0 1.072500 -1.356905 1.916320 16 1 0 1.639792 -1.064201 2.821802 17 1 0 0.844757 -2.431025 2.009729 18 1 0 1.738113 -1.232146 1.043215 19 6 0 -1.892466 -2.230356 -0.465448 20 1 0 -1.579620 -2.809450 -1.345681 21 1 0 -1.253020 -2.525906 0.380238 22 1 0 -2.940522 -2.436912 -0.216107 23 8 0 -1.630776 2.630638 -0.208084 24 1 0 -1.498487 2.934426 -1.112709 25 1 0 -0.198925 2.276528 0.684261 26 8 0 0.560248 1.925040 1.205976 27 1 0 0.604726 2.484178 1.988832 28 1 0 0.086486 0.280189 1.601473 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9033553 0.6667668 0.5760560 Standard basis: def2SVP (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 618.2310890718 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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 = 618.2129246031 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6391 LenP2D= 16513. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.82D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Lowest energy guess from the checkpoint file: "/var/tmp/pbs.3298266.pbs/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000131 0.000093 -0.000226 Ang= -0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002613 -0.000089 -0.001742 Ang= 0.36 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12879552. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2058. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2058 30. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2058. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-15 for 2054 1455. Error on total polarization charges = 0.00751 SCF Done: E(RwB97XD) = -576.905062090 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6391 LenP2D= 16513. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000818 -0.000000461 0.000000703 2 8 0.000009644 -0.000011362 -0.000014724 3 6 -0.000001179 0.000006007 -0.000002421 4 1 -0.000005146 -0.000002337 -0.000003555 5 1 0.000000147 0.000000320 0.000002224 6 1 0.000001167 -0.000001108 -0.000005754 7 6 -0.000001100 -0.000000556 -0.000000552 8 1 -0.000000875 -0.000000605 -0.000000198 9 1 0.000004135 0.000001613 0.000000545 10 1 -0.000000414 -0.000000566 -0.000000165 11 8 -0.000003997 0.000003074 0.000003645 12 1 -0.000001451 -0.000001280 0.000001281 13 1 -0.000010106 0.000005484 0.000011637 14 8 0.000005511 0.000001596 0.000001112 15 6 0.000000338 0.000001979 -0.000000411 16 1 0.000000913 0.000000098 -0.000000552 17 1 0.000000216 -0.000002117 -0.000000040 18 1 0.000000205 -0.000000323 0.000000537 19 6 -0.000000250 -0.000004783 0.000003657 20 1 -0.000002754 0.000002446 0.000006023 21 1 -0.000005086 -0.000000132 -0.000004505 22 1 0.000003599 0.000000622 0.000001070 23 8 -0.000000948 0.000000552 0.000004879 24 1 0.000001529 0.000002237 -0.000004672 25 1 -0.000003492 0.000001999 -0.000004008 26 8 0.000007599 -0.000001760 0.000004071 27 1 0.000001353 -0.000000192 -0.000000714 28 1 -0.000000377 -0.000000446 0.000000888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014724 RMS 0.000003877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 5 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 3 DE= 2.81D-08 DEPred=-3.02D-08 R=-9.30D-01 Trust test=-9.30D-01 RLast= 1.08D-02 DXMaxT set to 1.05D-01 ITU= -1 -1 0 1 0 Eigenvalues --- 0.00015 0.00029 0.00044 0.00049 0.00071 Eigenvalues --- 0.00084 0.00093 0.00118 0.00124 0.00143 Eigenvalues --- 0.00151 0.00187 0.00211 0.00236 0.00296 Eigenvalues --- 0.00343 0.00425 0.00486 0.00687 0.00707 Eigenvalues --- 0.00741 0.00888 0.01244 0.01463 0.01959 Eigenvalues --- 0.02204 0.02689 0.03480 0.04240 0.04604 Eigenvalues --- 0.04729 0.05059 0.05253 0.05632 0.06438 Eigenvalues --- 0.07955 0.09067 0.09338 0.09508 0.09573 Eigenvalues --- 0.09631 0.09805 0.09965 0.10272 0.12853 Eigenvalues --- 0.13037 0.13774 0.14219 0.15482 0.16031 Eigenvalues --- 0.16737 0.18221 0.19221 0.20581 0.26812 Eigenvalues --- 0.29604 0.35364 0.36671 0.43711 0.65936 Eigenvalues --- 0.71006 0.71430 0.75894 0.77703 0.79770 Eigenvalues --- 0.80006 0.82294 0.83162 0.83932 0.84716 Eigenvalues --- 0.87049 0.90478 0.92413 1.00880 1.10981 Eigenvalues --- 1.14713 1.16612 1.65495 RFO step: Lambda=-1.18688441D-07 EMin= 1.50111847D-04 Quartic linear search produced a step of -0.80227. B after Tr= 0.000165 0.000108 0.000066 Rot= 1.000000 -0.000017 0.000013 0.000002 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.34689 0.00000 0.00006 -0.00040 -0.00013 -3.34702 Y1 -1.39978 -0.00000 -0.00019 -0.00031 -0.00032 -1.40009 Z1 -1.59909 0.00000 -0.00030 0.00049 0.00013 -1.59896 X2 5.26308 0.00001 0.00000 0.00020 0.00039 5.26347 Y2 -1.08848 -0.00001 0.00033 0.00478 0.00523 -1.08325 Z2 -0.93553 -0.00001 -0.00098 0.00133 0.00052 -0.93501 X3 5.17144 -0.00000 -0.00061 -0.00312 -0.00352 5.16792 Y3 1.56358 0.00001 0.00036 0.00453 0.00501 1.56858 Z3 -1.14888 -0.00000 -0.00003 -0.00102 -0.00080 -1.14968 X4 7.01403 -0.00001 -0.00036 -0.00408 -0.00424 7.00979 Y4 2.45274 -0.00000 0.00050 0.00715 0.00775 2.46048 Z4 -0.72897 -0.00000 -0.00140 -0.00251 -0.00358 -0.73254 X5 4.56903 0.00000 -0.00246 -0.00448 -0.00669 4.56234 Y5 2.18493 0.00000 0.00090 0.00214 0.00323 2.18816 Z5 -3.04900 0.00000 0.00074 -0.00135 -0.00035 -3.04935 X6 3.77364 0.00000 0.00054 -0.00345 -0.00274 3.77090 Y6 2.26294 -0.00000 -0.00024 0.00399 0.00383 2.26677 Z6 0.21998 -0.00001 0.00141 -0.00109 0.00057 0.22055 X7 -0.83564 -0.00000 0.00031 0.00048 0.00102 -0.83462 Y7 -0.52696 -0.00000 -0.00082 -0.00338 -0.00400 -0.53097 Z7 -2.58822 -0.00000 -0.00026 0.00001 -0.00023 -2.58845 X8 -0.79485 -0.00000 0.00029 0.00080 0.00137 -0.79347 Y8 -0.90312 -0.00000 -0.00083 -0.00582 -0.00637 -0.90950 Z8 -4.63783 -0.00000 -0.00026 0.00047 0.00022 -4.63761 X9 -0.60380 0.00000 0.00086 0.00188 0.00297 -0.60084 Y9 1.50712 0.00000 -0.00087 -0.00321 -0.00389 1.50323 Z9 -2.27965 0.00000 -0.00026 -0.00224 -0.00240 -2.28204 X10 0.75392 -0.00000 0.00002 -0.00042 -0.00020 0.75372 Y10 -1.55761 -0.00000 -0.00117 -0.00343 -0.00444 -1.56205 Z10 -1.73910 -0.00000 -0.00017 0.00163 0.00150 -1.73761 X11 -5.05849 -0.00000 0.00043 0.00117 0.00179 -5.05671 Y11 0.08200 0.00000 0.00025 0.00175 0.00217 0.08417 Z11 -1.14878 0.00000 -0.00032 -0.00029 -0.00068 -1.14945 X12 -4.29226 -0.00000 0.00134 0.00449 0.00604 -4.28622 Y12 3.30344 -0.00000 0.00004 0.00106 0.00127 3.30472 Z12 -1.01670 0.00000 -0.00080 -0.00272 -0.00345 -1.02015 X13 6.35267 -0.00001 -0.00156 0.00109 -0.00026 6.35241 Y13 -1.73751 0.00001 0.00085 0.00504 0.00605 -1.73146 Z13 -2.23786 0.00001 -0.00256 0.00203 -0.00035 -2.23822 X14 -1.11045 0.00001 0.00074 -0.00034 0.00047 -1.10998 Y14 -1.10706 0.00000 0.00003 -0.00242 -0.00240 -1.10946 Z14 3.41037 0.00000 -0.00030 0.00036 0.00006 3.41043 X15 1.15614 0.00000 0.00047 0.00039 0.00091 1.15705 Y15 -2.35474 0.00000 0.00016 -0.00200 -0.00187 -2.35661 Z15 3.97404 -0.00000 0.00092 -0.00141 -0.00048 3.97357 X16 1.96112 0.00000 -0.00050 0.00020 -0.00029 1.96083 Y16 -1.76621 0.00000 0.00025 -0.00393 -0.00378 -1.76999 Z16 5.81489 -0.00000 0.00129 -0.00067 0.00067 5.81557 X17 0.77353 0.00000 0.00052 0.00143 0.00198 0.77551 Y17 -4.39793 -0.00000 0.00014 -0.00235 -0.00225 -4.40019 Z17 4.09811 -0.00000 0.00080 -0.00403 -0.00330 4.09481 X18 2.62226 0.00000 0.00119 0.00016 0.00143 2.62369 Y18 -2.07627 -0.00000 0.00014 0.00068 0.00083 -2.07543 Z18 2.51359 0.00000 0.00166 -0.00118 0.00055 2.51413 X19 -3.70935 -0.00000 -0.00065 -0.00332 -0.00379 -3.71314 Y19 -4.19216 -0.00000 -0.00012 0.00027 0.00032 -4.19183 Z19 -1.25345 0.00000 -0.00037 0.00213 0.00158 -1.25187 X20 -2.85669 -0.00000 -0.00175 -0.00373 -0.00527 -2.86196 Y20 -5.26550 0.00000 -0.00014 -0.00167 -0.00160 -5.26710 Z20 -2.81386 0.00001 -0.00100 0.00334 0.00214 -2.81172 X21 -2.71656 -0.00001 0.00011 -0.00473 -0.00449 -2.72105 Y21 -4.71001 -0.00000 -0.00078 0.00061 -0.00007 -4.71008 Z21 0.49934 -0.00000 -0.00096 0.00293 0.00181 0.50115 X22 -5.72196 0.00000 -0.00073 -0.00381 -0.00437 -5.72633 Y22 -4.64918 0.00000 0.00050 0.00244 0.00311 -4.64607 Z22 -1.05993 0.00000 0.00055 0.00152 0.00183 -1.05810 X23 -3.59452 -0.00000 0.00170 0.00622 0.00813 -3.58638 Y23 5.00512 0.00000 -0.00007 0.00047 0.00055 5.00567 Z23 -0.74384 0.00000 -0.00096 -0.00341 -0.00423 -0.74807 X24 -3.12894 0.00000 0.00214 0.00908 0.01147 -3.11747 Y24 5.58774 0.00000 -0.00041 -0.00155 -0.00175 5.58599 Z24 -2.40463 -0.00000 -0.00100 -0.00330 -0.00413 -2.40876 X25 -1.12818 -0.00000 0.00065 0.00252 0.00332 -1.12487 Y25 4.42713 0.00000 0.00016 -0.00140 -0.00117 4.42597 Z25 1.30454 -0.00000 0.00048 0.00046 0.00113 1.30567 X26 0.17707 0.00001 -0.00025 0.00002 -0.00012 0.17695 Y26 3.81142 -0.00000 0.00079 -0.00221 -0.00141 3.81001 Z26 2.48291 0.00000 0.00179 0.00285 0.00484 2.48775 X27 0.01955 0.00000 -0.00312 -0.00191 -0.00495 0.01460 Y27 4.86989 -0.00000 0.00008 -0.00210 -0.00205 4.86783 Z27 3.95495 -0.00000 0.00199 0.00256 0.00479 3.95974 X28 -0.70888 -0.00000 0.00063 -0.00095 -0.00023 -0.70911 Y28 0.67448 -0.00000 0.00016 -0.00214 -0.00198 0.67250 Z28 3.11258 0.00000 0.00031 0.00126 0.00164 3.11422 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.011467 0.001800 NO RMS Displacement 0.003328 0.001200 NO Predicted change in Energy=-4.796309D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771167 -0.740897 -0.846134 2 8 0 2.785309 -0.573233 -0.494787 3 6 0 2.734747 0.830059 -0.608382 4 1 0 3.709422 1.302032 -0.387646 5 1 0 2.414285 1.157924 -1.613648 6 1 0 1.995474 1.199520 0.116708 7 6 0 -0.441664 -0.280975 -1.369746 8 1 0 -0.419887 -0.481284 -2.454116 9 1 0 -0.317949 0.795476 -1.207605 10 1 0 0.398854 -0.826602 -0.919502 11 8 0 -2.675894 0.044541 -0.608265 12 1 0 -2.268172 1.748781 -0.539841 13 1 0 3.361552 -0.916251 -1.184414 14 8 0 -0.587376 -0.587101 1.804723 15 6 0 0.612283 -1.247063 2.102721 16 1 0 1.037626 -0.936640 3.077466 17 1 0 0.410384 -2.328478 2.166881 18 1 0 1.388398 -1.098272 1.330423 19 6 0 -1.964912 -2.218223 -0.662461 20 1 0 -1.514485 -2.787227 -1.487896 21 1 0 -1.439919 -2.492469 0.265196 22 1 0 -3.030245 -2.458595 -0.559921 23 8 0 -1.897832 2.648885 -0.395863 24 1 0 -1.649697 2.955978 -1.274660 25 1 0 -0.595254 2.342120 0.690932 26 8 0 0.093639 2.016172 1.316463 27 1 0 0.007726 2.575947 2.095406 28 1 0 -0.375247 0.355874 1.647973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.573077 0.000000 3 C 4.777833 1.408789 0.000000 4 H 5.866910 2.093342 1.105204 0.000000 5 H 4.659679 2.094376 1.104876 1.789198 0.000000 6 H 4.345098 2.034802 1.099446 1.789552 1.780804 7 C 1.501092 3.356236 3.450167 4.549939 3.207236 8 H 2.116355 3.757753 3.883049 4.949920 3.380225 9 H 2.145448 3.465787 3.111144 4.141093 2.785919 10 H 2.172952 2.437160 2.880576 3.971626 2.912413 11 O 1.221485 5.497205 5.467364 6.511699 5.306632 12 H 2.557211 5.561605 5.087037 5.996197 4.840204 13 H 5.146842 0.961927 1.942755 2.382569 2.320293 14 O 2.907243 4.082027 4.343722 5.180519 4.872407 15 C 3.825282 3.452989 4.021115 4.721449 4.779390 16 H 4.829314 3.993426 4.425711 4.914992 5.318734 17 H 4.044482 3.975630 4.804280 5.530810 5.519332 18 H 3.853306 2.357629 3.047963 3.755046 3.848430 19 C 1.501255 5.029782 5.601941 6.683247 5.610748 20 H 2.159909 4.937232 5.649272 6.724715 5.569135 21 H 2.100663 4.702509 5.406493 6.429631 5.631191 22 H 2.148879 6.113877 6.637222 7.719787 6.620609 23 O 3.421902 5.685388 4.981373 5.766747 4.722321 24 H 3.723611 5.721259 4.918008 5.678247 4.456889 25 H 3.640102 4.618811 3.881166 4.557998 3.971238 26 O 3.969353 4.150991 3.476685 4.060525 3.835040 27 H 4.776880 4.933701 4.218440 4.635834 4.643210 28 H 3.061384 3.929856 3.871440 4.660845 4.366113 6 7 8 9 10 6 H 0.000000 7 C 3.215751 0.000000 8 H 3.907456 1.102930 0.000000 9 H 2.696105 1.095601 1.787259 0.000000 10 H 2.779946 1.098589 1.773308 1.796648 0.000000 11 O 4.866338 2.382772 2.961963 2.546177 3.210893 12 H 4.348727 2.853907 3.471858 2.271139 3.726898 13 H 2.834709 3.860359 4.012557 4.058235 2.975869 14 O 3.565463 3.192523 4.263445 3.325392 2.907131 15 C 3.441400 3.755284 4.734612 3.999444 3.058785 16 H 3.774485 4.732429 5.738474 4.816600 4.049183 17 H 4.377499 4.174444 5.045303 4.655826 3.432422 18 H 2.668613 3.362739 4.239493 3.597150 2.472885 19 C 5.288926 2.563877 2.934976 3.477363 2.755008 20 H 5.548759 2.728773 2.729303 3.787614 2.797854 21 H 5.045271 2.925791 3.532702 3.773399 2.749492 22 H 6.252798 3.478304 3.783081 4.285443 3.814632 23 O 4.185835 3.413643 4.027243 2.567115 4.198568 24 H 4.278822 3.456336 3.836447 2.538862 4.316319 25 H 2.889141 3.339254 4.230094 2.464437 3.690873 26 O 2.392343 3.574794 4.551731 2.833800 3.629608 27 H 3.124251 4.513451 5.497970 3.766434 4.562893 28 H 2.945646 3.084901 4.186879 2.889785 2.930768 11 12 13 14 15 11 O 0.000000 12 H 1.753668 0.000000 13 H 6.140507 6.261921 0.000000 14 O 3.253213 3.711927 4.963599 0.000000 15 C 4.453066 4.924961 4.298042 1.401261 0.000000 16 H 5.323304 5.587906 4.854345 2.093485 1.107884 17 H 4.780980 5.578982 4.683477 2.039381 1.101970 18 H 4.645751 4.997410 3.201698 2.095218 1.104960 19 C 2.372454 3.980468 5.508065 3.262693 3.902732 20 H 3.184577 4.694914 5.231480 4.067116 4.448346 21 H 2.954149 4.395713 5.257371 2.593723 3.023089 22 H 2.528556 4.275883 6.604838 3.880933 4.671775 23 O 2.726372 0.983905 6.402587 4.126922 5.265170 24 H 3.158106 1.542659 6.333634 4.812956 5.847120 25 H 3.360930 2.159979 5.458041 3.133837 4.041476 26 O 3.906689 3.015877 5.052993 2.734815 3.396453 27 H 4.573803 3.578889 5.848147 3.231643 3.870523 28 H 3.237363 3.210901 4.858434 0.979169 1.936858 16 17 18 19 20 16 H 0.000000 17 H 1.777586 0.000000 18 H 1.789225 1.780332 0.000000 19 C 4.964347 3.695857 4.058394 0.000000 20 H 5.548015 4.156076 4.384315 1.099087 0.000000 21 H 4.058040 2.658367 3.328343 1.100626 1.779263 22 H 5.665201 4.392073 4.994826 1.096917 1.807392 23 O 5.791107 6.055548 5.274520 4.874866 5.557950 24 H 6.427689 6.634276 5.696791 5.219819 5.748753 25 H 4.371739 5.000422 4.022452 4.950189 5.648228 26 O 3.565296 4.438414 3.372886 5.107238 5.789916 27 H 3.789908 4.921446 3.998918 5.872070 6.627278 28 H 2.389613 2.844684 2.307774 3.806720 4.583734 21 22 23 24 25 21 H 0.000000 22 H 1.791955 0.000000 23 O 5.203865 5.234084 0.000000 24 H 5.665752 5.633327 0.963411 0.000000 25 H 4.926253 5.526363 1.723931 2.313488 0.000000 26 O 4.876967 5.770876 2.701545 3.261346 0.985953 27 H 5.579802 6.451872 3.137339 3.774761 1.546223 28 H 3.340457 4.454778 3.428328 4.114189 2.215740 26 27 28 26 O 0.000000 27 H 0.963059 0.000000 28 H 1.756799 2.296866 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 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 6 0 -1.680534 -0.754321 -0.674259 2 8 0 2.883575 -0.750846 -0.960481 3 6 0 2.868351 0.654062 -1.063862 4 1 0 3.880636 1.089686 -0.980284 5 1 0 2.423221 0.999608 -2.014235 6 1 0 2.250925 1.044836 -0.242363 7 6 0 -0.421065 -0.338518 -1.377198 8 1 0 -0.557560 -0.532443 -2.454332 9 1 0 -0.237259 0.731788 -1.232275 10 1 0 0.453674 -0.916554 -1.049168 11 8 0 -2.514460 0.061191 -0.311585 12 1 0 -2.039985 1.749398 -0.298083 13 1 0 3.345549 -1.109635 -1.724126 14 8 0 -0.134782 -0.659841 1.786185 15 6 0 1.070073 -1.363904 1.913280 16 1 0 1.637771 -1.075103 2.819767 17 1 0 0.840189 -2.437860 2.003332 18 1 0 1.736085 -1.237766 1.040666 19 6 0 -1.900004 -2.224995 -0.467577 20 1 0 -1.589581 -2.804274 -1.348523 21 1 0 -1.261326 -2.523716 0.377545 22 1 0 -2.948690 -2.428044 -0.218065 23 8 0 -1.620998 2.634832 -0.205743 24 1 0 -1.486591 2.938608 -1.110075 25 1 0 -0.191843 2.274969 0.688657 26 8 0 0.565148 1.920717 1.211700 27 1 0 0.608656 2.478131 1.995843 28 1 0 0.087354 0.276003 1.602816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9030932 0.6669619 0.5762583 Standard basis: def2SVP (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 618.2442736865 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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 = 618.2261083717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6391 LenP2D= 16513. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.82D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Lowest energy guess from the checkpoint file: "/var/tmp/pbs.3298266.pbs/chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001038 -0.000040 0.000964 Ang= -0.16 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000908 -0.000133 0.001189 Ang= -0.17 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12979200. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2076. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2066 1577. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2076. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2075 1453. Error on total polarization charges = 0.00751 SCF Done: E(RwB97XD) = -576.905062127 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6391 LenP2D= 16513. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004771 0.000002215 0.000002634 2 8 -0.000008978 0.000010279 0.000004916 3 6 0.000003188 -0.000009497 -0.000003353 4 1 0.000003294 0.000000753 0.000000600 5 1 0.000001424 -0.000002102 -0.000005042 6 1 0.000000431 0.000000733 0.000004009 7 6 -0.000002609 0.000000672 0.000001819 8 1 -0.000001779 0.000000666 0.000001414 9 1 -0.000009002 -0.000002218 -0.000001131 10 1 -0.000000454 0.000001194 -0.000000238 11 8 0.000005757 -0.000004963 0.000001881 12 1 0.000002012 0.000003851 0.000000087 13 1 0.000007103 -0.000003548 -0.000008279 14 8 0.000003558 -0.000003376 0.000000534 15 6 0.000002709 0.000001725 -0.000001223 16 1 -0.000000034 -0.000000899 -0.000004474 17 1 0.000000146 0.000002464 -0.000000859 18 1 -0.000003955 0.000000389 0.000002370 19 6 -0.000000653 0.000008320 0.000000259 20 1 0.000002271 -0.000002693 -0.000004104 21 1 0.000004954 0.000000734 0.000008308 22 1 -0.000007155 -0.000000958 0.000001191 23 8 0.000001534 0.000000568 -0.000006668 24 1 -0.000004479 -0.000004890 0.000011903 25 1 0.000007585 -0.000003649 0.000006938 26 8 -0.000006560 0.000003438 -0.000010001 27 1 0.000003086 0.000000048 -0.000002563 28 1 0.000001376 0.000000741 -0.000000928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011903 RMS 0.000004353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 6 DE= -9.33D-09 DEPred=-4.80D-08 R= 1.95D-01 Trust test= 1.95D-01 RLast= 2.50D-02 DXMaxT set to 1.05D-01 ITU= 0 -1 -1 0 1 0 Eigenvalues --- 0.00017 0.00029 0.00045 0.00049 0.00072 Eigenvalues --- 0.00085 0.00093 0.00118 0.00124 0.00143 Eigenvalues --- 0.00151 0.00187 0.00211 0.00237 0.00296 Eigenvalues --- 0.00342 0.00425 0.00486 0.00687 0.00707 Eigenvalues --- 0.00741 0.00888 0.01244 0.01463 0.01959 Eigenvalues --- 0.02204 0.02689 0.03480 0.04240 0.04604 Eigenvalues --- 0.04729 0.05059 0.05253 0.05632 0.06438 Eigenvalues --- 0.07955 0.09068 0.09338 0.09508 0.09573 Eigenvalues --- 0.09631 0.09805 0.09965 0.10272 0.12853 Eigenvalues --- 0.13037 0.13774 0.14219 0.15482 0.16031 Eigenvalues --- 0.16736 0.18221 0.19221 0.20581 0.26812 Eigenvalues --- 0.29604 0.35362 0.36672 0.43711 0.65935 Eigenvalues --- 0.71007 0.71430 0.75891 0.77703 0.79769 Eigenvalues --- 0.80008 0.82295 0.83161 0.83932 0.84716 Eigenvalues --- 0.87047 0.90476 0.92414 1.00882 1.10986 Eigenvalues --- 1.14714 1.16613 1.65495 RFO step: Lambda=-8.48914067D-08 EMin= 1.67803431D-04 Quartic linear search produced a step of -0.38899. B after Tr= -0.000153 -0.000028 0.000075 Rot= 1.000000 -0.000004 -0.000001 -0.000011 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.34702 -0.00000 0.00008 -0.00031 -0.00035 -3.34737 Y1 -1.40009 0.00000 0.00003 0.00027 0.00022 -1.39988 Z1 -1.59896 0.00000 -0.00019 0.00046 0.00034 -1.59862 X2 5.26347 -0.00001 -0.00015 0.00059 0.00031 5.26378 Y2 -1.08325 0.00001 -0.00187 0.00089 -0.00089 -1.08414 Z2 -0.93501 0.00000 -0.00068 0.00171 0.00110 -0.93392 X3 5.16792 0.00000 0.00108 0.00188 0.00276 5.17068 Y3 1.56858 -0.00001 -0.00177 0.00074 -0.00094 1.56764 Z3 -1.14968 -0.00000 0.00029 -0.00072 -0.00034 -1.15002 X4 7.00979 0.00000 0.00148 0.00169 0.00296 7.01275 Y4 2.46048 0.00000 -0.00277 0.00041 -0.00222 2.45826 Z4 -0.73254 0.00000 0.00071 0.00084 0.00164 -0.73091 X5 4.56234 0.00000 0.00141 0.00456 0.00576 4.56810 Y5 2.18816 -0.00000 -0.00082 -0.00074 -0.00147 2.18669 Z5 -3.04935 -0.00001 0.00050 -0.00209 -0.00150 -3.05086 X6 3.77090 0.00000 0.00133 0.00041 0.00153 3.77243 Y6 2.26677 0.00000 -0.00161 0.00239 0.00084 2.26760 Z6 0.22055 0.00000 0.00046 -0.00303 -0.00248 0.21807 X7 -0.83462 -0.00000 -0.00025 -0.00044 -0.00083 -0.83545 Y7 -0.53097 0.00000 0.00116 0.00081 0.00195 -0.52902 Z7 -2.58845 0.00000 -0.00004 0.00063 0.00067 -2.58778 X8 -0.79347 -0.00000 -0.00039 0.00007 -0.00046 -0.79394 Y8 -0.90950 0.00000 0.00208 0.00009 0.00216 -0.90733 Z8 -4.63761 0.00000 -0.00021 0.00078 0.00064 -4.63697 X9 -0.60084 -0.00001 -0.00074 -0.00128 -0.00221 -0.60305 Y9 1.50323 -0.00000 0.00109 0.00099 0.00205 1.50529 Z9 -2.28204 -0.00000 0.00080 0.00000 0.00090 -2.28115 X10 0.75372 -0.00000 0.00009 -0.00021 -0.00025 0.75348 Y10 -1.56205 0.00000 0.00116 0.00164 0.00280 -1.55925 Z10 -1.73761 -0.00000 -0.00066 0.00123 0.00063 -1.73698 X11 -5.05671 0.00001 -0.00049 -0.00067 -0.00132 -5.05802 Y11 0.08417 -0.00000 -0.00072 -0.00009 -0.00095 0.08322 Z11 -1.14945 0.00000 0.00011 0.00027 0.00046 -1.14900 X12 -4.28622 0.00000 -0.00170 -0.00159 -0.00352 -4.28974 Y12 3.30472 0.00000 -0.00047 0.00015 -0.00044 3.30428 Z12 -1.02015 0.00000 0.00095 0.00069 0.00174 -1.01841 X13 6.35241 0.00001 -0.00066 0.00280 0.00203 6.35444 Y13 -1.73146 -0.00000 -0.00194 -0.00058 -0.00239 -1.73385 Z13 -2.23822 -0.00001 -0.00110 0.00425 0.00320 -2.23502 X14 -1.10998 0.00000 0.00018 -0.00122 -0.00117 -1.11115 Y14 -1.10946 -0.00000 0.00095 -0.00041 0.00046 -1.10900 Z14 3.41043 0.00000 -0.00017 0.00111 0.00100 3.41144 X15 1.15705 0.00000 -0.00012 -0.00100 -0.00122 1.15583 Y15 -2.35661 0.00000 0.00081 -0.00108 -0.00031 -2.35692 Z15 3.97357 -0.00000 0.00063 -0.00110 -0.00042 3.97315 X16 1.96083 -0.00000 -0.00013 -0.00016 -0.00040 1.96043 Y16 -1.76999 -0.00000 0.00159 -0.00292 -0.00136 -1.77135 Z16 5.81557 -0.00000 0.00036 -0.00085 -0.00042 5.81514 X17 0.77551 0.00000 -0.00052 -0.00102 -0.00160 0.77392 Y17 -4.40019 0.00000 0.00094 -0.00120 -0.00030 -4.40048 Z17 4.09481 -0.00000 0.00167 -0.00295 -0.00124 4.09357 X18 2.62369 -0.00000 0.00002 -0.00161 -0.00169 2.62200 Y18 -2.07543 0.00000 -0.00026 0.00031 0.00007 -2.07536 Z18 2.51413 0.00000 0.00059 -0.00146 -0.00081 2.51332 X19 -3.71314 -0.00000 0.00116 0.00027 0.00137 -3.71178 Y19 -4.19183 0.00001 -0.00018 0.00024 -0.00004 -4.19187 Z19 -1.25187 0.00000 -0.00079 0.00074 -0.00001 -1.25188 X20 -2.86196 0.00000 0.00120 0.00210 0.00326 -2.85870 Y20 -5.26710 -0.00000 0.00055 -0.00001 0.00048 -5.26662 Z20 -2.81172 -0.00000 -0.00132 0.00192 0.00064 -2.81108 X21 -2.72105 0.00000 0.00180 -0.00128 0.00047 -2.72058 Y21 -4.71008 0.00000 -0.00035 0.00123 0.00079 -4.70930 Z21 0.50115 0.00001 -0.00117 0.00193 0.00080 0.50195 X22 -5.72633 -0.00001 0.00134 0.00022 0.00152 -5.72482 Y22 -4.64607 -0.00000 -0.00097 -0.00032 -0.00144 -4.64751 Z22 -1.05810 0.00000 -0.00044 -0.00098 -0.00138 -1.05947 X23 -3.58638 0.00000 -0.00234 -0.00190 -0.00451 -3.59089 Y23 5.00567 0.00000 -0.00025 0.00023 -0.00012 5.00554 Z23 -0.74807 -0.00001 0.00118 0.00093 0.00223 -0.74585 X24 -3.11747 -0.00000 -0.00343 -0.00246 -0.00617 -3.12364 Y24 5.58599 -0.00000 0.00048 0.00068 0.00109 5.58708 Z24 -2.40876 0.00001 0.00112 0.00098 0.00222 -2.40654 X25 -1.12487 0.00001 -0.00098 -0.00055 -0.00177 -1.12664 Y25 4.42597 -0.00000 0.00053 -0.00072 -0.00025 4.42572 Z25 1.30567 0.00001 -0.00021 -0.00106 -0.00116 1.30451 X26 0.17695 -0.00001 -0.00008 0.00055 0.00024 0.17719 Y26 3.81001 0.00000 0.00093 -0.00182 -0.00093 3.80908 Z26 2.48775 -0.00001 -0.00102 -0.00288 -0.00379 2.48396 X27 0.01460 0.00000 0.00041 0.00573 0.00588 0.02048 Y27 4.86783 0.00000 0.00084 0.00022 0.00100 4.86883 Z27 3.95974 -0.00000 -0.00090 -0.00377 -0.00455 3.95519 X28 -0.70911 0.00000 0.00039 -0.00086 -0.00063 -0.70974 Y28 0.67250 0.00000 0.00085 -0.00062 0.00016 0.67266 Z28 3.11422 -0.00000 -0.00049 0.00032 -0.00009 3.11412 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.006165 0.001800 NO RMS Displacement 0.001959 0.001200 NO Predicted change in Energy=-6.427253D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771354 -0.740783 -0.845956 2 8 0 2.785474 -0.573703 -0.494207 3 6 0 2.736208 0.829561 -0.608564 4 1 0 3.710988 1.300855 -0.386779 5 1 0 2.417333 1.157148 -1.614443 6 1 0 1.996282 1.199964 0.115396 7 6 0 -0.442103 -0.279946 -1.369393 8 1 0 -0.420133 -0.480140 -2.453779 9 1 0 -0.319118 0.796563 -1.207131 10 1 0 0.398724 -0.825120 -0.919168 11 8 0 -2.676591 0.044039 -0.608023 12 1 0 -2.270034 1.748549 -0.538918 13 1 0 3.362624 -0.917516 -1.182720 14 8 0 -0.587996 -0.586858 1.805255 15 6 0 0.611638 -1.247227 2.102500 16 1 0 1.037415 -0.937359 3.077241 17 1 0 0.409539 -2.328635 2.166225 18 1 0 1.387503 -1.098235 1.329994 19 6 0 -1.964189 -2.218243 -0.662465 20 1 0 -1.512758 -2.786975 -1.487560 21 1 0 -1.439668 -2.492054 0.265620 22 1 0 -3.029442 -2.459356 -0.560649 23 8 0 -1.900216 2.648820 -0.394686 24 1 0 -1.652959 2.956553 -1.273486 25 1 0 -0.596193 2.341988 0.690319 26 8 0 0.093766 2.015680 1.314457 27 1 0 0.010840 2.576474 2.092997 28 1 0 -0.375579 0.355956 1.647924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.573437 0.000000 3 C 4.779168 1.408777 0.000000 4 H 5.868151 2.093343 1.105216 0.000000 5 H 4.662383 2.094350 1.104893 1.789233 0.000000 6 H 4.345777 2.034780 1.099457 1.789573 1.780860 7 C 1.501088 3.357007 3.451308 4.551113 3.209620 8 H 2.116325 3.758270 3.883635 4.950817 3.381776 9 H 2.145430 3.467619 3.113582 4.143554 2.789998 10 H 2.172950 2.437289 2.880673 3.971687 2.913344 11 O 1.221479 5.498064 5.469500 6.513808 5.310362 12 H 2.557289 5.563543 5.090368 5.999683 4.845402 13 H 5.148046 0.961956 1.942763 2.382446 2.320385 14 O 2.907395 4.082646 4.345469 5.181673 4.875233 15 C 3.824726 3.452837 4.022028 4.721779 4.780922 16 H 4.829006 3.992894 4.426405 4.914980 5.320060 17 H 4.043613 3.975268 4.804898 5.530876 5.520450 18 H 3.852390 2.357364 3.048509 3.755199 3.849287 19 C 1.501247 5.029127 5.602298 6.683389 5.612242 20 H 2.159961 4.935597 5.648511 6.723808 5.569364 21 H 2.100611 4.702046 5.406964 6.429700 5.632741 22 H 2.148879 6.113375 6.637921 7.720286 6.622457 23 O 3.421938 5.687727 4.985165 5.770847 4.728015 24 H 3.723854 5.724480 4.922500 5.683266 4.463338 25 H 3.639316 4.619526 3.883224 4.560252 3.974558 26 O 3.967889 4.149875 3.476692 4.060723 3.835948 27 H 4.776803 4.931109 4.216369 4.633313 4.642285 28 H 3.061120 3.930044 3.872887 4.661853 4.368673 6 7 8 9 10 6 H 0.000000 7 C 3.215658 0.000000 8 H 3.906721 1.102930 0.000000 9 H 2.696830 1.095593 1.787263 0.000000 10 H 2.779115 1.098593 1.773293 1.796685 0.000000 11 O 4.867776 2.382768 2.961956 2.546153 3.210889 12 H 4.350923 2.854087 3.472159 2.271312 3.727014 13 H 2.834733 3.862291 4.014491 4.061267 2.977029 14 O 3.567472 3.192784 4.263677 3.325751 2.907382 15 C 3.443045 3.755003 4.734200 3.999630 3.058429 16 H 3.776255 4.732201 5.738090 4.816899 4.048681 17 H 4.378888 4.174089 5.044773 4.655893 3.432248 18 H 2.669752 3.362104 4.238694 3.597196 2.472045 19 C 5.289096 2.563882 2.934948 3.477352 2.755004 20 H 5.547839 2.728637 2.729267 3.787501 2.797446 21 H 5.045723 2.926060 3.533041 3.773543 2.749923 22 H 6.253444 3.478250 3.782821 4.285418 3.814654 23 O 4.188325 3.413768 4.027518 2.567253 4.198626 24 H 4.281538 3.456919 3.837162 2.539506 4.316943 25 H 2.890620 3.337768 4.228564 2.462808 3.689293 26 O 2.392219 3.572129 4.548936 2.831099 3.626600 27 H 3.122126 4.511367 5.495616 3.764013 4.560092 28 H 2.947324 3.084314 4.186288 2.889404 2.929923 11 12 13 14 15 11 O 0.000000 12 H 1.753687 0.000000 13 H 6.142229 6.264920 0.000000 14 O 3.253332 3.711944 4.964346 0.000000 15 C 4.452724 4.925018 4.297593 1.401272 0.000000 16 H 5.323359 5.588375 4.853273 2.093504 1.107891 17 H 4.780192 5.578651 4.682671 2.039403 1.101975 18 H 4.645165 4.997458 3.201171 2.095227 1.104957 19 C 2.372425 3.980483 5.507948 3.262662 3.901639 20 H 3.184766 4.695143 5.230407 4.066735 4.446619 21 H 2.953810 4.395396 5.257269 2.593374 3.021851 22 H 2.528584 4.275937 6.604753 3.881290 4.671091 23 O 2.726381 0.983898 6.406031 4.126896 5.265408 24 H 3.158069 1.542610 6.338196 4.813373 5.847858 25 H 3.360702 2.159847 5.459384 3.133895 4.041730 26 O 3.906171 3.015611 5.052224 2.734755 3.396433 27 H 4.575043 3.579779 5.845746 3.232348 3.870625 28 H 3.237475 3.211005 4.858851 0.979170 1.936862 16 17 18 19 20 16 H 0.000000 17 H 1.777590 0.000000 18 H 1.789222 1.780332 0.000000 19 C 4.963435 3.694355 4.056864 0.000000 20 H 5.546339 4.153968 4.382005 1.099103 0.000000 21 H 4.056874 2.656798 3.326939 1.100652 1.779315 22 H 5.664808 4.390846 4.993655 1.096935 1.807437 23 O 5.791773 6.055435 5.274849 4.874844 5.558090 24 H 6.428802 6.634661 5.697703 5.220031 5.749226 25 H 4.372665 5.000452 4.022359 4.949460 5.647080 26 O 3.566275 4.438276 3.372011 5.105830 5.787721 27 H 3.790728 4.921831 3.997607 5.872190 6.626336 28 H 2.390014 2.844658 2.307425 3.806321 4.582843 21 22 23 24 25 21 H 0.000000 22 H 1.791974 0.000000 23 O 5.203526 5.234134 0.000000 24 H 5.665832 5.633375 0.963393 0.000000 25 H 4.925422 5.526168 1.723907 2.313217 0.000000 26 O 4.875566 5.770303 2.701481 3.260942 0.985936 27 H 5.579718 6.453273 3.137822 3.774373 1.546279 28 H 3.339792 4.454971 3.428410 4.114540 2.215853 26 27 28 26 O 0.000000 27 H 0.963063 0.000000 28 H 1.756749 2.297414 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 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 6 0 -1.679624 -0.755328 -0.674923 2 8 0 2.884971 -0.748761 -0.959087 3 6 0 2.869844 0.656089 -1.063113 4 1 0 3.881976 1.091812 -0.978041 5 1 0 2.426271 1.001151 -2.014408 6 1 0 2.251030 1.047170 -0.242789 7 6 0 -0.420417 -0.337452 -1.377093 8 1 0 -0.556161 -0.531152 -2.454362 9 1 0 -0.238220 0.733051 -1.231655 10 1 0 0.454978 -0.914420 -1.048919 11 8 0 -2.514852 0.058846 -0.312257 12 1 0 -2.042775 1.747733 -0.297386 13 1 0 3.348542 -1.107854 -1.721658 14 8 0 -0.135245 -0.659994 1.786531 15 6 0 1.069980 -1.363525 1.913186 16 1 0 1.637518 -1.075034 2.819882 17 1 0 0.840659 -2.437667 2.002523 18 1 0 1.735948 -1.236463 1.040677 19 6 0 -1.897131 -2.226384 -0.468939 20 1 0 -1.584866 -2.804996 -1.349693 21 1 0 -1.258925 -2.524326 0.376850 22 1 0 -2.945796 -2.431058 -0.220592 23 8 0 -1.625003 2.633663 -0.204379 24 1 0 -1.491346 2.938406 -1.108477 25 1 0 -0.194717 2.274645 0.688506 26 8 0 0.563209 1.920497 1.210232 27 1 0 0.608915 2.478697 1.993694 28 1 0 0.086414 0.275898 1.602826 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9033358 0.6667990 0.5760928 Standard basis: def2SVP (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 618.2342421653 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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 = 618.2160783282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6391 LenP2D= 16513. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.82D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3298266.pbs/chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000100 0.000175 -0.000422 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12929328. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 2053. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2031 111. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 2053. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2051 1489. Error on total polarization charges = 0.00751 SCF Done: E(RwB97XD) = -576.905062073 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6391 LenP2D= 16513. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001445 -0.000000512 0.000000986 2 8 0.000009394 -0.000012309 -0.000015090 3 6 -0.000002672 0.000004646 -0.000005609 4 1 -0.000002847 -0.000001630 -0.000003376 5 1 0.000000279 -0.000000464 0.000004129 6 1 0.000000451 -0.000002254 -0.000003791 7 6 -0.000001517 -0.000000255 -0.000001456 8 1 -0.000001329 -0.000000035 0.000000511 9 1 0.000005127 0.000002649 0.000001209 10 1 -0.000000483 -0.000000071 -0.000000952 11 8 -0.000003184 0.000002070 0.000003589 12 1 -0.000001402 -0.000001075 0.000001663 13 1 -0.000011724 0.000005553 0.000011530 14 8 0.000011479 -0.000003178 0.000000698 15 6 -0.000000032 0.000003112 0.000001997 16 1 -0.000001796 -0.000000945 -0.000007133 17 1 0.000000044 0.000003700 0.000000431 18 1 -0.000002427 -0.000000099 0.000003972 19 6 0.000000925 -0.000006543 0.000004107 20 1 -0.000003716 0.000003643 0.000006677 21 1 -0.000004785 0.000001309 -0.000006366 22 1 0.000004889 0.000000154 0.000000908 23 8 -0.000002852 -0.000001659 0.000008915 24 1 0.000001737 0.000003755 -0.000007934 25 1 -0.000002653 0.000001397 -0.000003551 26 8 0.000005425 0.000005526 0.000012048 27 1 0.000002036 -0.000005989 -0.000008354 28 1 0.000000188 -0.000000498 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015090 RMS 0.000004809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 7 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 6 DE= 5.39D-08 DEPred=-6.43D-08 R=-8.39D-01 Trust test=-8.39D-01 RLast= 1.80D-02 DXMaxT set to 5.23D-02 ITU= -1 0 -1 -1 0 1 0 Eigenvalues --- 0.00016 0.00029 0.00045 0.00049 0.00072 Eigenvalues --- 0.00085 0.00093 0.00118 0.00125 0.00142 Eigenvalues --- 0.00151 0.00187 0.00211 0.00237 0.00296 Eigenvalues --- 0.00342 0.00425 0.00486 0.00687 0.00707 Eigenvalues --- 0.00741 0.00888 0.01244 0.01463 0.01959 Eigenvalues --- 0.02204 0.02689 0.03480 0.04240 0.04604 Eigenvalues --- 0.04729 0.05059 0.05253 0.05632 0.06438 Eigenvalues --- 0.07955 0.09068 0.09338 0.09508 0.09573 Eigenvalues --- 0.09631 0.09805 0.09965 0.10272 0.12853 Eigenvalues --- 0.13037 0.13774 0.14219 0.15482 0.16031 Eigenvalues --- 0.16736 0.18221 0.19221 0.20581 0.26812 Eigenvalues --- 0.29604 0.35364 0.36671 0.43712 0.65935 Eigenvalues --- 0.71008 0.71428 0.75892 0.77703 0.79770 Eigenvalues --- 0.80007 0.82294 0.83161 0.83932 0.84716 Eigenvalues --- 0.87047 0.90477 0.92414 1.00880 1.10985 Eigenvalues --- 1.14714 1.16613 1.65495 RFO step: Lambda=-1.11184193D-08 EMin= 1.64841525D-04 Quartic linear search produced a step of -0.82000. B after Tr= 0.000021 0.000004 -0.000016 Rot= 1.000000 -0.000002 -0.000001 0.000002 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.34737 0.00000 0.00029 -0.00027 0.00003 -3.34734 Y1 -1.39988 -0.00000 -0.00018 -0.00011 -0.00026 -1.40014 Z1 -1.59862 0.00000 -0.00028 -0.00002 -0.00031 -1.59894 X2 5.26378 0.00001 -0.00026 -0.00011 -0.00035 5.26343 Y2 -1.08414 -0.00001 0.00073 0.00041 0.00113 -1.08301 Z2 -0.93392 -0.00002 -0.00090 -0.00010 -0.00103 -0.93494 X3 5.17068 -0.00000 -0.00226 -0.00001 -0.00226 5.16843 Y3 1.56764 0.00000 0.00077 0.00046 0.00123 1.56887 Z3 -1.15002 -0.00001 0.00028 0.00065 0.00091 -1.14911 X4 7.01275 -0.00000 -0.00243 0.00004 -0.00236 7.01039 Y4 2.45826 -0.00000 0.00182 0.00029 0.00210 2.46036 Z4 -0.73091 -0.00000 -0.00134 0.00079 -0.00057 -0.73148 X5 4.56810 0.00000 -0.00472 -0.00010 -0.00480 4.56330 Y5 2.18669 -0.00000 0.00120 0.00100 0.00220 2.18890 Z5 -3.05086 0.00000 0.00123 0.00085 0.00206 -3.04880 X6 3.77243 0.00000 -0.00125 0.00010 -0.00112 3.77130 Y6 2.26760 -0.00000 -0.00069 0.00013 -0.00057 2.26703 Z6 0.21807 -0.00000 0.00203 0.00094 0.00296 0.22103 X7 -0.83545 -0.00000 0.00068 -0.00038 0.00031 -0.83514 Y7 -0.52902 -0.00000 -0.00160 -0.00043 -0.00201 -0.53103 Z7 -2.58778 -0.00000 -0.00055 -0.00057 -0.00113 -2.58891 X8 -0.79394 -0.00000 0.00038 -0.00046 -0.00007 -0.79401 Y8 -0.90733 -0.00000 -0.00177 -0.00127 -0.00302 -0.91035 Z8 -4.63697 0.00000 -0.00052 -0.00041 -0.00095 -4.63792 X9 -0.60305 0.00001 0.00181 -0.00054 0.00129 -0.60175 Y9 1.50529 0.00000 -0.00168 -0.00029 -0.00196 1.50332 Z9 -2.28115 0.00000 -0.00074 -0.00139 -0.00213 -2.28328 X10 0.75348 -0.00000 0.00020 -0.00028 -0.00006 0.75342 Y10 -1.55925 -0.00000 -0.00230 0.00003 -0.00226 -1.56151 Z10 -1.73698 -0.00000 -0.00052 -0.00021 -0.00075 -1.73773 X11 -5.05802 -0.00000 0.00108 -0.00002 0.00108 -5.05695 Y11 0.08322 0.00000 0.00078 0.00012 0.00093 0.08415 Z11 -1.14900 0.00000 -0.00038 0.00015 -0.00023 -1.14922 X12 -4.28974 -0.00000 0.00289 0.00052 0.00343 -4.28631 Y12 3.30428 -0.00000 0.00036 0.00007 0.00045 3.30473 Z12 -1.01841 0.00000 -0.00143 -0.00031 -0.00173 -1.02014 X13 6.35444 -0.00001 -0.00166 -0.00007 -0.00172 6.35272 Y13 -1.73385 0.00001 0.00196 0.00076 0.00271 -1.73114 Z13 -2.23502 0.00001 -0.00263 -0.00025 -0.00291 -2.23793 X14 -1.11115 0.00001 0.00096 0.00026 0.00124 -1.10991 Y14 -1.10900 -0.00000 -0.00038 -0.00026 -0.00064 -1.10964 Z14 3.41144 0.00000 -0.00082 -0.00040 -0.00124 3.41020 X15 1.15583 -0.00000 0.00100 0.00032 0.00134 1.15717 Y15 -2.35692 0.00000 0.00025 -0.00004 0.00020 -2.35672 Z15 3.97315 0.00000 0.00034 -0.00022 0.00009 3.97324 X16 1.96043 -0.00000 0.00033 0.00020 0.00055 1.96098 Y16 -1.77135 -0.00000 0.00112 0.00016 0.00125 -1.77010 Z16 5.81514 -0.00001 0.00035 -0.00025 0.00007 5.81521 X17 0.77392 0.00000 0.00131 0.00046 0.00178 0.77570 Y17 -4.40048 0.00000 0.00024 -0.00005 0.00018 -4.40030 Z17 4.09357 0.00000 0.00102 -0.00008 0.00090 4.09447 X18 2.62200 -0.00000 0.00139 0.00033 0.00174 2.62374 Y18 -2.07536 -0.00000 -0.00006 -0.00003 -0.00010 -2.07546 Z18 2.51332 0.00000 0.00066 -0.00018 0.00046 2.51378 X19 -3.71178 0.00000 -0.00112 -0.00049 -0.00161 -3.71339 Y19 -4.19187 -0.00001 0.00003 -0.00002 0.00003 -4.19184 Z19 -1.25188 0.00000 0.00001 0.00037 0.00035 -1.25153 X20 -2.85870 -0.00000 -0.00268 -0.00089 -0.00357 -2.86227 Y20 -5.26662 0.00000 -0.00039 -0.00032 -0.00068 -5.26730 Z20 -2.81108 0.00001 -0.00052 0.00034 -0.00021 -2.81129 X21 -2.72058 -0.00000 -0.00039 -0.00022 -0.00060 -2.72118 Y21 -4.70930 0.00000 -0.00064 0.00014 -0.00050 -4.70980 Z21 0.50195 -0.00001 -0.00066 0.00027 -0.00042 0.50153 X22 -5.72482 0.00000 -0.00124 -0.00051 -0.00175 -5.72657 Y22 -4.64751 0.00000 0.00118 0.00022 0.00143 -4.64608 Z22 -1.05947 0.00000 0.00113 0.00080 0.00190 -1.05757 X23 -3.59089 -0.00000 0.00369 0.00080 0.00453 -3.58636 Y23 5.00554 -0.00000 0.00010 -0.00003 0.00009 5.00563 Z23 -0.74585 0.00001 -0.00182 -0.00043 -0.00224 -0.74809 X24 -3.12364 0.00000 0.00506 0.00094 0.00603 -3.11761 Y24 5.58708 0.00000 -0.00089 -0.00023 -0.00109 5.58598 Z24 -2.40654 -0.00001 -0.00182 -0.00044 -0.00224 -2.40878 X25 -1.12664 -0.00000 0.00146 0.00042 0.00191 -1.12473 Y25 4.42572 0.00000 0.00020 -0.00014 0.00007 4.42578 Z25 1.30451 -0.00000 0.00095 -0.00004 0.00092 1.30543 X26 0.17719 0.00001 -0.00020 0.00006 -0.00010 0.17709 Y26 3.80908 0.00001 0.00076 -0.00009 0.00067 3.80975 Z26 2.48396 0.00001 0.00311 0.00036 0.00347 2.48743 X27 0.02048 0.00000 -0.00483 -0.00079 -0.00557 0.01491 Y27 4.86883 -0.00001 -0.00082 -0.00041 -0.00124 4.86759 Z27 3.95519 -0.00001 0.00373 0.00049 0.00423 3.95942 X28 -0.70974 0.00000 0.00052 0.00012 0.00067 -0.70907 Y28 0.67266 -0.00000 -0.00013 -0.00020 -0.00034 0.67232 Z28 3.11412 0.00000 0.00008 -0.00028 -0.00021 3.11391 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006033 0.001800 NO RMS Displacement 0.001909 0.001200 NO Predicted change in Energy=-3.363317D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771339 -0.740923 -0.846122 2 8 0 2.785288 -0.573103 -0.494751 3 6 0 2.735014 0.830209 -0.608084 4 1 0 3.709738 1.301968 -0.387082 5 1 0 2.414792 1.158314 -1.613353 6 1 0 1.995688 1.199663 0.116963 7 6 0 -0.441939 -0.281007 -1.369993 8 1 0 -0.420172 -0.481736 -2.454282 9 1 0 -0.318433 0.795525 -1.208259 10 1 0 0.398690 -0.826315 -0.919566 11 8 0 -2.676021 0.044529 -0.608143 12 1 0 -2.268217 1.748788 -0.539835 13 1 0 3.361713 -0.916081 -1.184261 14 8 0 -0.587338 -0.587198 1.804598 15 6 0 0.612347 -1.247121 2.102549 16 1 0 1.037707 -0.936697 3.077278 17 1 0 0.410484 -2.328540 2.166699 18 1 0 1.388425 -1.098288 1.330236 19 6 0 -1.965039 -2.218228 -0.662280 20 1 0 -1.514648 -2.787335 -1.487671 21 1 0 -1.439986 -2.492317 0.265400 22 1 0 -3.030371 -2.458602 -0.559642 23 8 0 -1.897819 2.648865 -0.395870 24 1 0 -1.649767 2.955974 -1.274674 25 1 0 -0.595180 2.342024 0.690806 26 8 0 0.093714 2.016034 1.316293 27 1 0 0.007893 2.575820 2.095236 28 1 0 -0.375225 0.355776 1.647812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.573234 0.000000 3 C 4.778319 1.408778 0.000000 4 H 5.867395 2.093344 1.105209 0.000000 5 H 4.660411 2.094360 1.104881 1.789207 0.000000 6 H 4.345560 2.034788 1.099451 1.789552 1.780829 7 C 1.501089 3.356540 3.450845 4.550642 3.208080 8 H 2.116367 3.758069 3.883922 4.950866 3.381412 9 H 2.145402 3.466313 3.112066 4.142099 2.786797 10 H 2.172950 2.437301 2.880886 3.971922 2.912861 11 O 1.221481 5.497292 5.467777 6.512138 5.307291 12 H 2.557217 5.561575 5.087314 5.996577 4.840627 13 H 5.147159 0.961938 1.942746 2.382510 2.320322 14 O 2.907198 4.081888 4.343742 5.180470 4.872575 15 C 3.825291 3.452817 4.021013 4.721224 4.779420 16 H 4.829299 3.993198 4.425460 4.914587 5.318595 17 H 4.044499 3.975496 4.804223 5.530594 5.519438 18 H 3.853355 2.357461 3.047866 3.754851 3.848428 19 C 1.501249 5.029922 5.602357 6.683608 5.611461 20 H 2.159926 4.937425 5.649772 6.725170 5.569959 21 H 2.100633 4.702568 5.406734 6.429773 5.631707 22 H 2.148873 6.114017 6.637641 7.720151 6.621343 23 O 3.421898 5.685274 4.981534 5.767054 4.722565 24 H 3.723638 5.721222 4.918285 5.678720 4.457233 25 H 3.640062 4.618557 3.881094 4.558057 3.971177 26 O 3.969290 4.150672 3.476474 4.060420 3.834829 27 H 4.776822 4.933323 4.218090 4.635544 4.642857 28 H 3.061305 3.929661 3.871400 4.660794 4.366172 6 7 8 9 10 6 H 0.000000 7 C 3.216433 0.000000 8 H 3.908297 1.102928 0.000000 9 H 2.697165 1.095597 1.787266 0.000000 10 H 2.780177 1.098591 1.773309 1.796657 0.000000 11 O 4.866721 2.382753 2.962100 2.546046 3.210794 12 H 4.349000 2.853861 3.472120 2.270937 3.726626 13 H 2.834710 3.860775 4.013012 4.058775 2.976177 14 O 3.565530 3.192635 4.263463 3.325889 2.906974 15 C 3.441357 3.755455 4.734619 4.000026 3.058743 16 H 3.774285 4.732599 5.738515 4.817213 4.049109 17 H 4.377500 4.174590 5.045210 4.656334 3.432470 18 H 2.668591 3.362947 4.239544 3.597756 2.472883 19 C 5.289287 2.563887 2.934840 3.477371 2.755147 20 H 5.549186 2.728779 2.729102 3.787596 2.798072 21 H 5.045453 2.925833 3.532580 3.773520 2.749624 22 H 6.253156 3.478299 3.782961 4.285400 3.814756 23 O 4.185998 3.413598 4.027551 2.566964 4.198225 24 H 4.279091 3.456296 3.836826 2.538583 4.316016 25 H 2.889097 3.339261 4.230346 2.464690 3.690453 26 O 2.392145 3.574836 4.551941 2.834232 3.629190 27 H 3.123892 4.513493 5.498182 3.766832 4.562486 28 H 2.945653 3.084978 4.186958 2.890285 2.930480 11 12 13 14 15 11 O 0.000000 12 H 1.753701 0.000000 13 H 6.140758 6.262022 0.000000 14 O 3.253151 3.711946 4.963512 0.000000 15 C 4.453041 4.924968 4.297875 1.401256 0.000000 16 H 5.323242 5.587885 4.854085 2.093475 1.107876 17 H 4.780974 5.579011 4.683346 2.039372 1.101967 18 H 4.645757 4.997402 3.201525 2.095202 1.104951 19 C 2.372444 3.980467 5.508389 3.262484 3.902595 20 H 3.184620 4.694962 5.231878 4.066883 4.448151 21 H 2.954056 4.395604 5.257599 2.593379 3.022862 22 H 2.528553 4.275909 6.605169 3.880746 4.671653 23 O 2.726394 0.983901 6.402584 4.126926 5.265144 24 H 3.158160 1.542650 6.333713 4.812976 5.847120 25 H 3.360900 2.159967 5.457850 3.133836 4.041423 26 O 3.906625 3.015849 5.052711 2.734792 3.396374 27 H 4.573739 3.578862 5.847785 3.231633 3.870439 28 H 3.237263 3.210872 4.858288 0.979170 1.936844 16 17 18 19 20 16 H 0.000000 17 H 1.777580 0.000000 18 H 1.789209 1.780326 0.000000 19 C 4.964181 3.695727 4.058338 0.000000 20 H 5.547805 4.155845 4.384212 1.099093 0.000000 21 H 4.057779 2.658194 3.328227 1.100635 1.779289 22 H 5.665036 4.391962 4.994782 1.096925 1.807406 23 O 5.791055 6.055542 5.274466 4.874842 5.557978 24 H 6.427666 6.634288 5.696771 5.219846 5.748846 25 H 4.371679 5.000379 4.022350 4.950075 5.648141 26 O 3.565222 4.438339 3.372754 5.107072 5.789766 27 H 3.789815 4.921376 3.998770 5.871903 6.627125 28 H 2.389610 2.844668 2.307730 3.806511 4.583523 21 22 23 24 25 21 H 0.000000 22 H 1.791970 0.000000 23 O 5.203714 5.234092 0.000000 24 H 5.665661 5.633380 0.963401 0.000000 25 H 4.926004 5.526281 1.723915 2.313482 0.000000 26 O 4.876662 5.770737 2.701514 3.261338 0.985941 27 H 5.579486 6.451731 3.137304 3.774737 1.546215 28 H 3.340121 4.454591 3.428292 4.114172 2.215721 26 27 28 26 O 0.000000 27 H 0.963057 0.000000 28 H 1.756776 2.296859 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 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 6 0 -1.680795 -0.754029 -0.674287 2 8 0 2.883467 -0.750936 -0.960601 3 6 0 2.868739 0.653997 -1.063568 4 1 0 3.881158 1.089265 -0.979695 5 1 0 2.423878 0.999961 -2.013920 6 1 0 2.251319 1.044730 -0.242037 7 6 0 -0.421427 -0.338287 -1.377437 8 1 0 -0.557983 -0.532466 -2.454515 9 1 0 -0.237745 0.732067 -1.232744 10 1 0 0.453393 -0.916164 -1.049340 11 8 0 -2.514551 0.061549 -0.311381 12 1 0 -2.039799 1.749712 -0.297781 13 1 0 3.345579 -1.109644 -1.724215 14 8 0 -0.134795 -0.660159 1.785972 15 6 0 1.069995 -1.364353 1.912895 16 1 0 1.637764 -1.075748 2.819392 17 1 0 0.840014 -2.438298 2.002788 18 1 0 1.735968 -1.238133 1.040275 19 6 0 -1.900377 -2.224685 -0.467643 20 1 0 -1.590077 -2.803984 -1.348627 21 1 0 -1.261650 -2.523449 0.377439 22 1 0 -2.949068 -2.427640 -0.218041 23 8 0 -1.620645 2.635052 -0.205349 24 1 0 -1.486301 2.938955 -1.109636 25 1 0 -0.191475 2.274808 0.688845 26 8 0 0.565476 1.920347 1.211780 27 1 0 0.609161 2.477655 1.995985 28 1 0 0.087435 0.275682 1.602696 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9031541 0.6669427 0.5762272 Standard basis: def2SVP (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 618.2432536583 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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 = 618.2250895624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6391 LenP2D= 16513. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.82D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Lowest energy guess from the checkpoint file: "/var/tmp/pbs.3298266.pbs/chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000073 -0.000015 0.000062 Ang= -0.01 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000028 -0.000190 0.000484 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12966723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 2068. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2065 1575. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 2068. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2079 1999. Error on total polarization charges = 0.00751 SCF Done: E(RwB97XD) = -576.905062142 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6391 LenP2D= 16513. LDataN: DoStor=T MaxTD1= 5 Len= 102 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001544 -0.000000140 0.000001621 2 8 0.000000306 -0.000001513 -0.000003514 3 6 -0.000000978 -0.000001411 -0.000002757 4 1 0.000001570 -0.000000826 -0.000000782 5 1 0.000000317 -0.000000661 -0.000001990 6 1 0.000000343 0.000000618 -0.000001134 7 6 -0.000002200 0.000000726 -0.000000010 8 1 -0.000001344 0.000000509 0.000000790 9 1 -0.000000162 0.000000625 0.000000486 10 1 0.000000142 0.000000471 0.000000383 11 8 -0.000000677 -0.000000066 0.000003065 12 1 -0.000000515 0.000000793 0.000001073 13 1 -0.000000323 -0.000001348 -0.000000084 14 8 0.000000386 0.000001167 0.000001044 15 6 0.000001836 -0.000000082 -0.000000987 16 1 0.000001469 0.000000017 0.000000372 17 1 0.000000211 -0.000000373 -0.000000412 18 1 0.000000034 0.000000159 -0.000001323 19 6 -0.000000358 0.000001888 0.000001628 20 1 0.000000454 -0.000000252 -0.000000090 21 1 0.000001178 -0.000000224 0.000002217 22 1 -0.000001986 -0.000000590 0.000001227 23 8 -0.000001224 -0.000000086 0.000001282 24 1 -0.000002191 -0.000000300 0.000002004 25 1 0.000000761 -0.000000340 0.000000416 26 8 0.000001202 -0.000000622 -0.000004217 27 1 0.000002602 0.000001413 -0.000000300 28 1 0.000000690 0.000000446 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004217 RMS 0.000001270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 8 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorN and points 1 2 8 DE= -1.52D-08 DEPred=-3.36D-08 R= 4.53D-01 Trust test= 4.53D-01 RLast= 3.44D-03 DXMaxT set to 5.23D-02 ITU= 0 -1 0 -1 -1 0 1 0 Eigenvalues --- 0.00017 0.00029 0.00045 0.00049 0.00072 Eigenvalues --- 0.00085 0.00093 0.00118 0.00125 0.00142 Eigenvalues --- 0.00151 0.00187 0.00211 0.00237 0.00297 Eigenvalues --- 0.00342 0.00425 0.00486 0.00687 0.00707 Eigenvalues --- 0.00741 0.00888 0.01244 0.01463 0.01959 Eigenvalues --- 0.02204 0.02689 0.03480 0.04240 0.04604 Eigenvalues --- 0.04729 0.05059 0.05253 0.05632 0.06438 Eigenvalues --- 0.07955 0.09068 0.09338 0.09508 0.09573 Eigenvalues --- 0.09631 0.09805 0.09965 0.10272 0.12853 Eigenvalues --- 0.13037 0.13774 0.14219 0.15482 0.16031 Eigenvalues --- 0.16736 0.18221 0.19221 0.20581 0.26812 Eigenvalues --- 0.29604 0.35363 0.36672 0.43712 0.65935 Eigenvalues --- 0.71006 0.71430 0.75891 0.77703 0.79769 Eigenvalues --- 0.80008 0.82295 0.83161 0.83932 0.84716 Eigenvalues --- 0.87047 0.90476 0.92414 1.00882 1.10986 Eigenvalues --- 1.14714 1.16614 1.65495 RFO step: Lambda=-1.00445867D-07 EMin= 1.65520542D-04 Quartic linear search produced a step of 0.07261. B after Tr= -0.000207 -0.000087 0.000036 Rot= 1.000000 0.000011 -0.000004 -0.000010 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.34734 -0.00000 -0.00002 0.00045 0.00024 -3.34711 Y1 -1.40014 -0.00000 -0.00000 0.00046 0.00027 -1.39987 Z1 -1.59894 0.00000 0.00000 0.00005 0.00015 -1.59879 X2 5.26343 0.00000 -0.00000 0.00038 0.00019 5.26362 Y2 -1.08301 -0.00000 0.00002 -0.00282 -0.00280 -1.08581 Z2 -0.93494 -0.00000 0.00000 0.00063 0.00065 -0.93429 X3 5.16843 -0.00000 0.00004 0.00280 0.00259 5.17102 Y3 1.56887 -0.00000 0.00002 -0.00283 -0.00282 1.56605 Z3 -1.14911 -0.00000 0.00004 -0.00057 -0.00057 -1.14968 X4 7.01039 0.00000 0.00004 0.00322 0.00300 7.01339 Y4 2.46036 -0.00000 -0.00001 -0.00422 -0.00420 2.45616 Z4 -0.73148 -0.00000 0.00008 0.00064 0.00065 -0.73083 X5 4.56330 0.00000 0.00007 0.00494 0.00474 4.56803 Y5 2.18890 -0.00000 0.00005 -0.00317 -0.00318 2.18571 Z5 -3.04880 -0.00000 0.00004 -0.00138 -0.00139 -3.05018 X6 3.77130 0.00000 0.00003 0.00218 0.00196 3.77326 Y6 2.26703 0.00000 0.00002 -0.00108 -0.00107 2.26596 Z6 0.22103 -0.00000 0.00004 -0.00208 -0.00209 0.21894 X7 -0.83514 -0.00000 -0.00004 -0.00005 -0.00030 -0.83545 Y7 -0.53103 0.00000 -0.00000 0.00303 0.00287 -0.52816 Z7 -2.58891 -0.00000 -0.00003 0.00106 0.00108 -2.58783 X8 -0.79401 -0.00000 -0.00004 0.00011 -0.00015 -0.79416 Y8 -0.91035 0.00000 -0.00006 0.00509 0.00483 -0.90552 Z8 -4.63792 0.00000 -0.00002 0.00068 0.00072 -4.63720 X9 -0.60175 -0.00000 -0.00007 -0.00125 -0.00157 -0.60332 Y9 1.50332 0.00000 0.00001 0.00287 0.00273 1.50605 Z9 -2.28328 0.00000 -0.00009 0.00302 0.00294 -2.28034 X10 0.75342 0.00000 -0.00002 0.00054 0.00033 0.75374 Y10 -1.56151 0.00000 0.00004 0.00303 0.00296 -1.55855 Z10 -1.73773 0.00000 -0.00001 -0.00003 0.00003 -1.73770 X11 -5.05695 -0.00000 -0.00002 -0.00100 -0.00123 -5.05818 Y11 0.08415 -0.00000 -0.00000 -0.00128 -0.00149 0.08266 Z11 -1.14922 0.00000 0.00002 0.00022 0.00031 -1.14892 X12 -4.28631 -0.00000 -0.00001 -0.00416 -0.00444 -4.29075 Y12 3.30473 0.00000 0.00000 -0.00066 -0.00085 3.30388 Z12 -1.02014 0.00000 0.00000 0.00249 0.00249 -1.01765 X13 6.35272 -0.00000 0.00002 0.00094 0.00077 6.35349 Y13 -1.73114 -0.00000 0.00002 -0.00431 -0.00430 -1.73544 Z13 -2.23793 -0.00000 0.00002 0.00180 0.00185 -2.23608 X14 -1.10991 0.00000 0.00001 -0.00098 -0.00113 -1.11104 Y14 -1.10964 0.00000 -0.00001 0.00154 0.00149 -1.10815 Z14 3.41020 0.00000 -0.00002 0.00077 0.00082 3.41101 X15 1.15717 0.00000 0.00001 -0.00131 -0.00143 1.15574 Y15 -2.35672 -0.00000 -0.00001 0.00068 0.00069 -2.35603 Z15 3.97324 -0.00000 -0.00002 0.00025 0.00031 3.97355 X16 1.96098 0.00000 0.00001 -0.00052 -0.00064 1.96035 Y16 -1.77010 0.00000 -0.00001 0.00054 0.00061 -1.76949 Z16 5.81521 0.00000 -0.00003 -0.00003 0.00000 5.81522 X17 0.77570 0.00000 0.00001 -0.00208 -0.00215 0.77355 Y17 -4.40030 -0.00000 -0.00001 0.00083 0.00084 -4.39946 Z17 4.09447 -0.00000 -0.00002 0.00059 0.00069 4.09516 X18 2.62374 0.00000 0.00000 -0.00160 -0.00175 2.62200 Y18 -2.07546 0.00000 -0.00000 -0.00008 -0.00007 -2.07553 Z18 2.51378 -0.00000 -0.00003 -0.00020 -0.00016 2.51362 X19 -3.71339 -0.00000 -0.00002 0.00284 0.00268 -3.71070 Y19 -4.19184 0.00000 -0.00000 -0.00001 -0.00019 -4.19204 Z19 -1.25153 0.00000 0.00002 -0.00124 -0.00106 -1.25258 X20 -2.86227 0.00000 -0.00002 0.00449 0.00434 -2.85793 Y20 -5.26730 -0.00000 -0.00001 0.00140 0.00118 -5.26612 Z20 -2.81129 -0.00000 0.00003 -0.00133 -0.00113 -2.81242 X21 -2.72118 0.00000 -0.00001 0.00259 0.00247 -2.71871 Y21 -4.70980 -0.00000 0.00002 0.00015 0.00004 -4.70975 Z21 0.50153 0.00000 0.00003 -0.00102 -0.00083 0.50071 X22 -5.72657 -0.00000 -0.00002 0.00315 0.00301 -5.72356 Y22 -4.64608 -0.00000 -0.00000 -0.00194 -0.00216 -4.64824 Z22 -1.05757 0.00000 0.00004 -0.00225 -0.00203 -1.05960 X23 -3.58636 -0.00000 0.00000 -0.00572 -0.00602 -3.59238 Y23 5.00563 -0.00000 -0.00000 -0.00014 -0.00031 5.00532 Z23 -0.74809 0.00000 -0.00000 0.00319 0.00314 -0.74495 X24 -3.11761 -0.00000 -0.00001 -0.00784 -0.00818 -3.12579 Y24 5.58598 -0.00000 -0.00000 0.00151 0.00131 5.58729 Z24 -2.40878 0.00000 -0.00000 0.00318 0.00312 -2.40566 X25 -1.12473 0.00000 0.00001 -0.00223 -0.00250 -1.12723 Y25 4.42578 -0.00000 -0.00001 0.00059 0.00050 4.42628 Z25 1.30543 0.00000 -0.00002 -0.00083 -0.00090 1.30454 X26 0.17709 0.00000 0.00001 0.00039 0.00014 0.17723 Y26 3.80975 -0.00000 -0.00002 0.00030 0.00026 3.81001 Z26 2.48743 -0.00000 -0.00002 -0.00389 -0.00396 2.48347 X27 0.01491 0.00000 0.00002 0.00573 0.00548 0.02040 Y27 4.86759 0.00000 -0.00002 0.00176 0.00175 4.86934 Z27 3.95942 -0.00000 -0.00002 -0.00435 -0.00444 3.95498 X28 -0.70907 0.00000 0.00000 -0.00023 -0.00043 -0.70950 Y28 0.67232 0.00000 -0.00001 0.00118 0.00114 0.67346 Z28 3.11391 -0.00000 -0.00002 -0.00039 -0.00038 3.11353 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.008182 0.001800 NO RMS Displacement 0.002394 0.001200 NO Predicted change in Energy=-5.113480D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771339 -0.740923 -0.846122 2 8 0 2.785288 -0.573103 -0.494751 3 6 0 2.735014 0.830209 -0.608084 4 1 0 3.709738 1.301968 -0.387082 5 1 0 2.414792 1.158314 -1.613353 6 1 0 1.995688 1.199663 0.116963 7 6 0 -0.441939 -0.281007 -1.369993 8 1 0 -0.420172 -0.481736 -2.454282 9 1 0 -0.318433 0.795525 -1.208259 10 1 0 0.398690 -0.826315 -0.919566 11 8 0 -2.676021 0.044529 -0.608143 12 1 0 -2.268217 1.748788 -0.539835 13 1 0 3.361713 -0.916081 -1.184261 14 8 0 -0.587338 -0.587198 1.804598 15 6 0 0.612347 -1.247121 2.102549 16 1 0 1.037707 -0.936697 3.077278 17 1 0 0.410484 -2.328540 2.166699 18 1 0 1.388425 -1.098288 1.330236 19 6 0 -1.965039 -2.218228 -0.662280 20 1 0 -1.514648 -2.787335 -1.487671 21 1 0 -1.439986 -2.492317 0.265400 22 1 0 -3.030371 -2.458602 -0.559642 23 8 0 -1.897819 2.648865 -0.395870 24 1 0 -1.649767 2.955974 -1.274674 25 1 0 -0.595180 2.342024 0.690806 26 8 0 0.093714 2.016034 1.316293 27 1 0 0.007893 2.575820 2.095236 28 1 0 -0.375225 0.355776 1.647812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.573234 0.000000 3 C 4.778319 1.408778 0.000000 4 H 5.867395 2.093344 1.105209 0.000000 5 H 4.660411 2.094360 1.104881 1.789207 0.000000 6 H 4.345560 2.034788 1.099451 1.789552 1.780829 7 C 1.501089 3.356540 3.450845 4.550642 3.208080 8 H 2.116367 3.758069 3.883922 4.950866 3.381412 9 H 2.145402 3.466313 3.112066 4.142099 2.786797 10 H 2.172950 2.437301 2.880886 3.971922 2.912861 11 O 1.221481 5.497292 5.467777 6.512138 5.307291 12 H 2.557217 5.561575 5.087314 5.996577 4.840627 13 H 5.147159 0.961938 1.942746 2.382510 2.320322 14 O 2.907198 4.081888 4.343742 5.180470 4.872575 15 C 3.825291 3.452817 4.021013 4.721224 4.779420 16 H 4.829299 3.993198 4.425460 4.914587 5.318595 17 H 4.044499 3.975496 4.804223 5.530594 5.519438 18 H 3.853355 2.357461 3.047866 3.754851 3.848428 19 C 1.501249 5.029922 5.602357 6.683608 5.611461 20 H 2.159926 4.937425 5.649772 6.725170 5.569959 21 H 2.100633 4.702568 5.406734 6.429773 5.631707 22 H 2.148873 6.114017 6.637641 7.720151 6.621343 23 O 3.421898 5.685274 4.981534 5.767054 4.722565 24 H 3.723638 5.721222 4.918285 5.678720 4.457233 25 H 3.640062 4.618557 3.881094 4.558057 3.971177 26 O 3.969290 4.150672 3.476474 4.060420 3.834829 27 H 4.776822 4.933323 4.218090 4.635544 4.642857 28 H 3.061305 3.929661 3.871400 4.660794 4.366172 6 7 8 9 10 6 H 0.000000 7 C 3.216433 0.000000 8 H 3.908297 1.102928 0.000000 9 H 2.697165 1.095597 1.787266 0.000000 10 H 2.780177 1.098591 1.773309 1.796657 0.000000 11 O 4.866721 2.382753 2.962100 2.546046 3.210794 12 H 4.349000 2.853861 3.472120 2.270937 3.726626 13 H 2.834710 3.860775 4.013012 4.058775 2.976177 14 O 3.565530 3.192635 4.263463 3.325889 2.906974 15 C 3.441357 3.755455 4.734619 4.000026 3.058743 16 H 3.774285 4.732599 5.738515 4.817213 4.049109 17 H 4.377500 4.174590 5.045210 4.656334 3.432470 18 H 2.668591 3.362947 4.239544 3.597756 2.472883 19 C 5.289287 2.563887 2.934840 3.477371 2.755147 20 H 5.549186 2.728779 2.729102 3.787596 2.798072 21 H 5.045453 2.925833 3.532580 3.773520 2.749624 22 H 6.253156 3.478299 3.782961 4.285400 3.814756 23 O 4.185998 3.413598 4.027551 2.566964 4.198225 24 H 4.279091 3.456296 3.836826 2.538583 4.316016 25 H 2.889097 3.339261 4.230346 2.464690 3.690453 26 O 2.392145 3.574836 4.551941 2.834232 3.629190 27 H 3.123892 4.513493 5.498182 3.766832 4.562486 28 H 2.945653 3.084978 4.186958 2.890285 2.930480 11 12 13 14 15 11 O 0.000000 12 H 1.753701 0.000000 13 H 6.140758 6.262022 0.000000 14 O 3.253151 3.711946 4.963512 0.000000 15 C 4.453041 4.924968 4.297875 1.401256 0.000000 16 H 5.323242 5.587885 4.854085 2.093475 1.107876 17 H 4.780974 5.579011 4.683346 2.039372 1.101967 18 H 4.645757 4.997402 3.201525 2.095202 1.104951 19 C 2.372444 3.980467 5.508389 3.262484 3.902595 20 H 3.184620 4.694962 5.231878 4.066883 4.448151 21 H 2.954056 4.395604 5.257599 2.593379 3.022862 22 H 2.528553 4.275909 6.605169 3.880746 4.671653 23 O 2.726394 0.983901 6.402584 4.126926 5.265144 24 H 3.158160 1.542650 6.333713 4.812976 5.847120 25 H 3.360900 2.159967 5.457850 3.133836 4.041423 26 O 3.906625 3.015849 5.052711 2.734792 3.396374 27 H 4.573739 3.578862 5.847785 3.231633 3.870439 28 H 3.237263 3.210872 4.858288 0.979170 1.936844 16 17 18 19 20 16 H 0.000000 17 H 1.777580 0.000000 18 H 1.789209 1.780326 0.000000 19 C 4.964181 3.695727 4.058338 0.000000 20 H 5.547805 4.155845 4.384212 1.099093 0.000000 21 H 4.057779 2.658194 3.328227 1.100635 1.779289 22 H 5.665036 4.391962 4.994782 1.096925 1.807406 23 O 5.791055 6.055542 5.274466 4.874842 5.557978 24 H 6.427666 6.634288 5.696771 5.219846 5.748846 25 H 4.371679 5.000379 4.022350 4.950075 5.648141 26 O 3.565222 4.438339 3.372754 5.107072 5.789766 27 H 3.789815 4.921376 3.998770 5.871903 6.627125 28 H 2.389610 2.844668 2.307730 3.806511 4.583523 21 22 23 24 25 21 H 0.000000 22 H 1.791970 0.000000 23 O 5.203714 5.234092 0.000000 24 H 5.665661 5.633380 0.963401 0.000000 25 H 4.926004 5.526281 1.723915 2.313482 0.000000 26 O 4.876662 5.770737 2.701514 3.261338 0.985941 27 H 5.579486 6.451731 3.137304 3.774737 1.546215 28 H 3.340121 4.454591 3.428292 4.114172 2.215721 26 27 28 26 O 0.000000 27 H 0.963057 0.000000 28 H 1.756776 2.296859 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 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 6 0 -1.680795 -0.754029 -0.674287 2 8 0 2.883467 -0.750936 -0.960601 3 6 0 2.868739 0.653997 -1.063568 4 1 0 3.881158 1.089265 -0.979695 5 1 0 2.423878 0.999961 -2.013920 6 1 0 2.251319 1.044730 -0.242037 7 6 0 -0.421427 -0.338287 -1.377437 8 1 0 -0.557983 -0.532466 -2.454515 9 1 0 -0.237745 0.732067 -1.232744 10 1 0 0.453393 -0.916164 -1.049340 11 8 0 -2.514551 0.061549 -0.311381 12 1 0 -2.039799 1.749712 -0.297781 13 1 0 3.345579 -1.109644 -1.724215 14 8 0 -0.134795 -0.660159 1.785972 15 6 0 1.069995 -1.364353 1.912895 16 1 0 1.637764 -1.075748 2.819392 17 1 0 0.840014 -2.438298 2.002788 18 1 0 1.735968 -1.238133 1.040275 19 6 0 -1.900377 -2.224685 -0.467643 20 1 0 -1.590077 -2.803984 -1.348627 21 1 0 -1.261650 -2.523449 0.377439 22 1 0 -2.949068 -2.427640 -0.218041 23 8 0 -1.620645 2.635052 -0.205349 24 1 0 -1.486301 2.938955 -1.109636 25 1 0 -0.191475 2.274808 0.688845 26 8 0 0.565476 1.920347 1.211780 27 1 0 0.609161 2.477655 1.995985 28 1 0 0.087435 0.275682 1.602696 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9031541 0.6669427 0.5762272 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.25807 -19.25664 -19.25536 -19.25149 -19.22760 Alpha occ. eigenvalues -- -10.39825 -10.32978 -10.32150 -10.29602 -10.29312 Alpha occ. eigenvalues -- -1.14331 -1.10788 -1.09854 -1.08750 -1.07625 Alpha occ. eigenvalues -- -0.86090 -0.79784 -0.76277 -0.74904 -0.63457 Alpha occ. eigenvalues -- -0.61434 -0.60471 -0.59561 -0.58087 -0.55254 Alpha occ. eigenvalues -- -0.55085 -0.54582 -0.51994 -0.51672 -0.50292 Alpha occ. eigenvalues -- -0.49613 -0.49458 -0.47815 -0.47542 -0.45963 Alpha occ. eigenvalues -- -0.45780 -0.43765 -0.41658 -0.41153 -0.39834 Alpha occ. eigenvalues -- -0.37917 -0.35746 -0.34699 -0.33695 Alpha virt. eigenvalues -- 0.05756 0.12496 0.14800 0.15936 0.16819 Alpha virt. eigenvalues -- 0.18628 0.19229 0.20193 0.21382 0.22011 Alpha virt. eigenvalues -- 0.22734 0.24044 0.24151 0.25625 0.26025 Alpha virt. eigenvalues -- 0.27686 0.28527 0.29352 0.30560 0.31714 Alpha virt. eigenvalues -- 0.33605 0.36130 0.37849 0.40924 0.49826 Alpha virt. eigenvalues -- 0.51868 0.52664 0.54763 0.56909 0.57227 Alpha virt. eigenvalues -- 0.57934 0.59467 0.60587 0.61223 0.62455 Alpha virt. eigenvalues -- 0.62788 0.67369 0.68357 0.69036 0.69953 Alpha virt. eigenvalues -- 0.71352 0.72095 0.72819 0.73739 0.74941 Alpha virt. eigenvalues -- 0.75334 0.75354 0.76532 0.77074 0.77082 Alpha virt. eigenvalues -- 0.78237 0.79111 0.79887 0.81647 0.82037 Alpha virt. eigenvalues -- 0.83622 0.84361 0.87264 0.89242 0.89567 Alpha virt. eigenvalues -- 0.93143 1.02449 1.04059 1.05607 1.06959 Alpha virt. eigenvalues -- 1.08669 1.09453 1.10174 1.13251 1.13875 Alpha virt. eigenvalues -- 1.15058 1.18569 1.19842 1.21972 1.23211 Alpha virt. eigenvalues -- 1.24677 1.28797 1.31395 1.33348 1.36945 Alpha virt. eigenvalues -- 1.38106 1.40370 1.42072 1.44672 1.45085 Alpha virt. eigenvalues -- 1.48205 1.49664 1.51011 1.51582 1.52833 Alpha virt. eigenvalues -- 1.55088 1.56456 1.58719 1.60540 1.61172 Alpha virt. eigenvalues -- 1.62252 1.63045 1.64395 1.65167 1.66909 Alpha virt. eigenvalues -- 1.69531 1.70977 1.71759 1.72641 1.74919 Alpha virt. eigenvalues -- 1.77824 1.82878 1.83776 1.84519 1.86983 Alpha virt. eigenvalues -- 1.88112 1.88364 1.89767 1.90173 1.90814 Alpha virt. eigenvalues -- 1.91063 1.91718 1.93364 1.93951 1.95417 Alpha virt. eigenvalues -- 1.96760 1.99298 2.00366 2.04937 2.07859 Alpha virt. eigenvalues -- 2.10232 2.10945 2.15195 2.17539 2.26448 Alpha virt. eigenvalues -- 2.27835 2.29752 2.30752 2.33305 2.34286 Alpha virt. eigenvalues -- 2.39188 2.41488 2.43385 2.43824 2.45302 Alpha virt. eigenvalues -- 2.45516 2.47493 2.49164 2.55373 2.56885 Alpha virt. eigenvalues -- 2.57689 2.59007 2.65089 2.74830 2.75190 Alpha virt. eigenvalues -- 2.75877 2.77657 2.81751 2.84565 2.90671 Alpha virt. eigenvalues -- 2.92234 2.93054 2.94368 2.95543 2.98098 Alpha virt. eigenvalues -- 3.00958 3.01362 3.03718 3.04391 3.04972 Alpha virt. eigenvalues -- 3.05580 3.08890 3.11936 3.13809 3.16793 Alpha virt. eigenvalues -- 3.19312 3.23546 3.25166 3.26261 3.27909 Alpha virt. eigenvalues -- 3.28179 3.41403 3.43396 3.45568 3.58563 Alpha virt. eigenvalues -- 3.64572 3.71753 3.86148 3.91447 3.93571 Alpha virt. eigenvalues -- 3.94692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.673168 0.000421 0.000094 0.000007 0.000001 -0.000212 2 O 0.000421 7.774922 0.288860 -0.025869 -0.026470 -0.031778 3 C 0.000094 0.288860 4.505654 0.392660 0.400376 0.368928 4 H 0.000007 -0.025869 0.392660 0.664560 -0.036264 -0.023180 5 H 0.000001 -0.026470 0.400376 -0.036264 0.666062 -0.029380 6 H -0.000212 -0.031778 0.368928 -0.023180 -0.029380 0.639772 7 C 0.354526 -0.012832 0.003207 -0.000168 0.001119 0.001009 8 H 0.000461 0.000220 -0.000248 -0.000005 0.000137 0.000110 9 H -0.012782 -0.000998 0.000623 -0.000152 0.001299 0.001634 10 H -0.004864 0.037743 -0.005924 0.001298 -0.004126 -0.003474 11 O 0.598588 -0.000000 -0.000001 -0.000000 0.000001 -0.000007 12 H -0.010373 0.000000 0.000014 0.000001 -0.000003 -0.000065 13 H -0.000009 0.325991 -0.022974 -0.005227 -0.007549 0.008167 14 O 0.028049 0.000055 -0.000242 0.000001 0.000012 0.000721 15 C -0.002355 -0.013265 -0.000244 -0.000091 -0.000275 0.005908 16 H 0.000291 0.000156 -0.000035 0.000002 0.000004 0.000036 17 H -0.000831 0.000222 -0.000020 0.000002 0.000000 0.000013 18 H -0.000320 0.039849 -0.002162 0.000187 0.001315 -0.009491 19 C 0.361103 -0.000032 0.000002 -0.000000 -0.000001 -0.000007 20 H -0.014807 0.000004 0.000001 0.000000 -0.000000 -0.000001 21 H 0.003244 -0.000015 -0.000002 -0.000000 0.000001 -0.000003 22 H -0.008872 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 O 0.003049 0.000000 -0.000003 -0.000001 -0.000029 -0.000148 24 H 0.000129 0.000000 -0.000004 0.000000 -0.000009 -0.000005 25 H 0.001159 0.000006 0.000623 -0.000007 -0.000018 -0.002388 26 O -0.000472 0.000045 -0.014531 0.000169 0.000120 0.046398 27 H -0.000033 -0.000004 0.000611 -0.000017 -0.000001 -0.002138 28 H -0.000213 0.000029 0.000727 0.000001 -0.000029 -0.001814 7 8 9 10 11 12 1 C 0.354526 0.000461 -0.012782 -0.004864 0.598588 -0.010373 2 O -0.012832 0.000220 -0.000998 0.037743 -0.000000 0.000000 3 C 0.003207 -0.000248 0.000623 -0.005924 -0.000001 0.000014 4 H -0.000168 -0.000005 -0.000152 0.001298 -0.000000 0.000001 5 H 0.001119 0.000137 0.001299 -0.004126 0.000001 -0.000003 6 H 0.001009 0.000110 0.001634 -0.003474 -0.000007 -0.000065 7 C 4.861748 0.358414 0.343192 0.346294 -0.079823 -0.002823 8 H 0.358414 0.581437 -0.011712 -0.007536 0.000816 0.000158 9 H 0.343192 -0.011712 0.644984 -0.017614 -0.003749 -0.001082 10 H 0.346294 -0.007536 -0.017614 0.587545 0.002633 0.000185 11 O -0.079823 0.000816 -0.003749 0.002633 7.821019 0.067091 12 H -0.002823 0.000158 -0.001082 0.000185 0.067091 0.463092 13 H 0.000306 0.000002 0.000023 -0.000654 0.000000 0.000000 14 O 0.001037 0.000416 -0.001215 0.002989 -0.002362 -0.000063 15 C 0.001628 0.000002 -0.000180 0.000543 0.000000 -0.000025 16 H 0.000050 0.000006 -0.000018 0.000131 -0.000008 -0.000000 17 H 0.000175 -0.000003 -0.000001 0.000175 0.000013 -0.000002 18 H -0.002577 -0.000218 0.000367 -0.000005 0.000025 -0.000001 19 C -0.116373 -0.001870 0.009420 0.003303 -0.074938 0.001804 20 H 0.002832 0.000971 0.000121 -0.001604 0.002212 -0.000067 21 H -0.001212 0.000109 -0.000239 0.000493 -0.000483 -0.000097 22 H 0.010676 -0.000474 -0.000409 -0.000183 0.007974 -0.000073 23 O -0.010275 -0.000018 0.028285 0.000059 -0.022727 0.323700 24 H -0.000749 0.000003 0.004609 0.000035 0.000851 -0.019416 25 H -0.001349 0.000055 0.001053 0.000015 0.000617 -0.010481 26 O -0.000719 0.000029 0.003203 -0.000200 -0.000099 0.003048 27 H 0.000134 -0.000005 -0.000374 0.000013 -0.000007 -0.000009 28 H -0.001121 0.000057 0.000622 -0.000593 0.001450 0.000958 13 14 15 16 17 18 1 C -0.000009 0.028049 -0.002355 0.000291 -0.000831 -0.000320 2 O 0.325991 0.000055 -0.013265 0.000156 0.000222 0.039849 3 C -0.022974 -0.000242 -0.000244 -0.000035 -0.000020 -0.002162 4 H -0.005227 0.000001 -0.000091 0.000002 0.000002 0.000187 5 H -0.007549 0.000012 -0.000275 0.000004 0.000000 0.001315 6 H 0.008167 0.000721 0.005908 0.000036 0.000013 -0.009491 7 C 0.000306 0.001037 0.001628 0.000050 0.000175 -0.002577 8 H 0.000002 0.000416 0.000002 0.000006 -0.000003 -0.000218 9 H 0.000023 -0.001215 -0.000180 -0.000018 -0.000001 0.000367 10 H -0.000654 0.002989 0.000543 0.000131 0.000175 -0.000005 11 O 0.000000 -0.002362 0.000000 -0.000008 0.000013 0.000025 12 H 0.000000 -0.000063 -0.000025 -0.000000 -0.000002 -0.000001 13 H 0.507283 -0.000010 0.000558 -0.000015 -0.000014 -0.002308 14 O -0.000010 7.863038 0.315281 -0.029767 -0.036699 -0.031556 15 C 0.000558 0.315281 4.485893 0.394367 0.390765 0.365754 16 H -0.000015 -0.029767 0.394367 0.698530 -0.034673 -0.037933 17 H -0.000014 -0.036699 0.390765 -0.034673 0.675221 -0.027497 18 H -0.002308 -0.031556 0.365754 -0.037933 -0.027497 0.682463 19 C 0.000002 -0.016043 0.000307 -0.000149 0.001411 0.000025 20 H 0.000000 0.000246 -0.000061 0.000003 -0.000107 0.000038 21 H -0.000001 0.016724 -0.000347 0.000433 -0.001657 0.000073 22 H 0.000000 0.000089 0.000018 0.000001 -0.000012 -0.000001 23 O 0.000000 -0.000038 0.000002 0.000000 0.000000 0.000002 24 H -0.000000 0.000004 0.000001 -0.000000 -0.000000 -0.000000 25 H 0.000000 0.001964 -0.000072 0.000029 0.000006 -0.000108 26 O -0.000007 -0.025355 -0.000489 0.000372 -0.000051 0.000117 27 H 0.000001 0.001189 0.000079 -0.000072 0.000012 -0.000030 28 H 0.000001 0.319843 -0.033554 -0.006020 0.006810 0.000117 19 20 21 22 23 24 1 C 0.361103 -0.014807 0.003244 -0.008872 0.003049 0.000129 2 O -0.000032 0.000004 -0.000015 -0.000000 0.000000 0.000000 3 C 0.000002 0.000001 -0.000002 0.000000 -0.000003 -0.000004 4 H -0.000000 0.000000 -0.000000 -0.000000 -0.000001 0.000000 5 H -0.000001 -0.000000 0.000001 0.000000 -0.000029 -0.000009 6 H -0.000007 -0.000001 -0.000003 0.000000 -0.000148 -0.000005 7 C -0.116373 0.002832 -0.001212 0.010676 -0.010275 -0.000749 8 H -0.001870 0.000971 0.000109 -0.000474 -0.000018 0.000003 9 H 0.009420 0.000121 -0.000239 -0.000409 0.028285 0.004609 10 H 0.003303 -0.001604 0.000493 -0.000183 0.000059 0.000035 11 O -0.074938 0.002212 -0.000483 0.007974 -0.022727 0.000851 12 H 0.001804 -0.000067 -0.000097 -0.000073 0.323700 -0.019416 13 H 0.000002 0.000000 -0.000001 0.000000 0.000000 -0.000000 14 O -0.016043 0.000246 0.016724 0.000089 -0.000038 0.000004 15 C 0.000307 -0.000061 -0.000347 0.000018 0.000002 0.000001 16 H -0.000149 0.000003 0.000433 0.000001 0.000000 -0.000000 17 H 0.001411 -0.000107 -0.001657 -0.000012 0.000000 -0.000000 18 H 0.000025 0.000038 0.000073 -0.000001 0.000002 -0.000000 19 C 4.763170 0.377821 0.361746 0.362673 -0.000021 0.000016 20 H 0.377821 0.593148 -0.009413 -0.017631 0.000001 -0.000001 21 H 0.361746 -0.009413 0.559368 -0.007536 0.000005 -0.000000 22 H 0.362673 -0.017631 -0.007536 0.599234 0.000003 -0.000002 23 O -0.000021 0.000001 0.000005 0.000003 7.626460 0.334842 24 H 0.000016 -0.000001 -0.000000 -0.000002 0.334842 0.485217 25 H 0.000002 -0.000000 -0.000010 -0.000000 0.083091 -0.006884 26 O 0.000010 0.000000 0.000016 0.000000 -0.027771 0.001063 27 H 0.000002 -0.000000 -0.000002 -0.000000 0.000035 0.000056 28 H 0.000576 0.000019 -0.000873 -0.000026 0.000375 -0.000088 25 26 27 28 1 C 0.001159 -0.000472 -0.000033 -0.000213 2 O 0.000006 0.000045 -0.000004 0.000029 3 C 0.000623 -0.014531 0.000611 0.000727 4 H -0.000007 0.000169 -0.000017 0.000001 5 H -0.000018 0.000120 -0.000001 -0.000029 6 H -0.002388 0.046398 -0.002138 -0.001814 7 C -0.001349 -0.000719 0.000134 -0.001121 8 H 0.000055 0.000029 -0.000005 0.000057 9 H 0.001053 0.003203 -0.000374 0.000622 10 H 0.000015 -0.000200 0.000013 -0.000593 11 O 0.000617 -0.000099 -0.000007 0.001450 12 H -0.010481 0.003048 -0.000009 0.000958 13 H 0.000000 -0.000007 0.000001 0.000001 14 O 0.001964 -0.025355 0.001189 0.319843 15 C -0.000072 -0.000489 0.000079 -0.033554 16 H 0.000029 0.000372 -0.000072 -0.006020 17 H 0.000006 -0.000051 0.000012 0.006810 18 H -0.000108 0.000117 -0.000030 0.000117 19 C 0.000002 0.000010 0.000002 0.000576 20 H -0.000000 0.000000 -0.000000 0.000019 21 H -0.000010 0.000016 -0.000002 -0.000873 22 H -0.000000 0.000000 -0.000000 -0.000026 23 O 0.083091 -0.027771 0.000035 0.000375 24 H -0.006884 0.001063 0.000056 -0.000088 25 H 0.472459 0.305958 -0.011375 -0.006574 26 O 0.305958 7.615283 0.325003 0.087447 27 H -0.011375 0.325003 0.496813 -0.003628 28 H -0.006574 0.087447 -0.003628 0.471775 Mulliken charges: 1 1 C 0.031854 2 O -0.357260 3 C 0.084009 4 H 0.032094 5 H 0.033708 6 H 0.031394 7 C -0.056326 8 H 0.078686 9 H 0.011088 10 H 0.063323 11 O -0.319086 12 H 0.184527 13 H 0.196432 14 O -0.408308 15 C 0.089850 16 H 0.014280 17 H 0.026741 18 H 0.023876 19 C -0.033955 20 H 0.066275 21 H 0.079676 22 H 0.054551 23 O -0.338878 24 H 0.200333 25 H 0.172230 26 O -0.318589 27 H 0.193751 28 H 0.163726 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031854 2 O -0.160828 3 C 0.181205 7 C 0.096771 11 O -0.319086 14 O -0.244583 15 C 0.154747 19 C 0.166547 23 O 0.045982 26 O 0.047391 Electronic spatial extent (au): = 2378.3120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0403 Y= 0.4201 Z= -4.6484 Tot= 5.5702 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.4200 YY= -55.7009 ZZ= -54.7970 XY= 2.9612 XZ= -0.0236 YZ= 3.1032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4474 YY= 3.2718 ZZ= 4.1756 XY= 2.9612 XZ= -0.0236 YZ= 3.1032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.2909 YYY= 20.6118 ZZZ= -8.6839 XYY= 1.9324 XXY= -5.8765 XXZ= -25.4999 XZZ= 15.2231 YZZ= 19.6491 YYZ= -3.3800 XYZ= 9.2531 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1329.9162 YYYY= -840.0715 ZZZZ= -586.9681 XXXY= -14.1608 XXXZ= -87.3322 YYYX= -1.9507 YYYZ= 7.1869 ZZZX= -9.4099 ZZZY= 49.6244 XXYY= -370.3206 XXZZ= -274.2632 YYZZ= -190.4282 XXYZ= 15.5309 YYXZ= 20.3882 ZZXY= -28.0531 N-N= 6.182250895624D+02 E-N=-2.589290895756D+03 KE= 5.716298687080D+02 Atomic contributions to Alpha molecular orbitals: Alpha occ 1 OE=-19.258 is O11-s=0.9970 Alpha occ 2 OE=-19.257 is O23-s=0.9993 Alpha occ 3 OE=-19.255 is O2-s=0.9995 Alpha occ 4 OE=-19.251 is O26-s=1.0002 Alpha occ 5 OE=-19.228 is O14-s=0.9992 Alpha occ 6 OE=-10.398 is C1-s=0.9998 Alpha occ 7 OE=-10.330 is C3-s=0.9994 Alpha occ 8 OE=-10.322 is C15-s=0.9995 Alpha occ 9 OE=-10.296 is C19-s=0.9977 Alpha occ 10 OE=-10.293 is C7-s=0.9973 Alpha occ 11 OE=-1.143 is O11-s=0.6059 C1-s=0.1963 Alpha occ 12 OE=-1.108 is O2-s=0.7102 Alpha occ 13 OE=-1.099 is O23-s=0.3410 O26-s=0.2983 Alpha occ 14 OE=-1.087 is O14-s=0.3703 O23-s=0.2731 Alpha occ 15 OE=-1.076 is O26-s=0.3542 O14-s=0.2698 O23-s=0.1025 Alpha occ 16 OE=-0.861 is C19-s=0.2109 C7-s=0.1938 C1-s=0.1747 C1-p=0.1290 Alpha occ 17 OE=-0.798 is C7-s=0.2452 C19-s=0.2278 C1-p=0.1836 Alpha occ 18 OE=-0.763 is C3-s=0.4100 O2-p=0.1537 H6-s=0.1083 Alpha occ 19 OE=-0.749 is C15-s=0.4043 O14-p=0.1309 H17-s=0.1162 Alpha occ 20 OE=-0.635 is O23-p=0.2278 O11-p=0.1602 H12-s=0.1067 Alpha occ 21 OE=-0.614 is O26-p=0.4722 H25-s=0.1661 H27-s=0.1511 Alpha occ 22 OE=-0.605 is O23-p=0.2807 Alpha occ 23 OE=-0.596 is O2-p=0.3654 C3-p=0.2196 H13-s=0.1309 Alpha occ 24 OE=-0.581 is O14-p=0.3378 C15-p=0.2103 H28-s=0.1359 Alpha occ 25 OE=-0.553 is C1-p=0.2120 C19-p=0.1486 C7-p=0.1477 O11-p=0.1446 Alpha occ 26 OE=-0.551 is C1-p=0.2256 O11-p=0.1806 C7-p=0.1469 C19-p=0.1465 Alpha occ 27 OE=-0.546 is O11-p=0.2570 C1-p=0.1425 C19-p=0.1356 C7-p=0.1331 Alpha occ 28 OE=-0.520 is C3-p=0.3823 O2-p=0.2172 H4-s=0.1475 H5-s=0.1115 Alpha occ 29 OE=-0.517 is O2-p=0.2176 C3-p=0.2106 C15-p=0.1355 H6-s=0.1019 Alpha occ 30 OE=-0.503 is C15-p=0.2309 O14-p=0.1135 Alpha occ 31 OE=-0.496 is C15-p=0.2162 O23-p=0.1388 O14-p=0.1162 H17-s=0.1089 Alpha occ 32 OE=-0.495 is O14-p=0.2208 C15-p=0.2035 Alpha occ 33 OE=-0.478 is O26-p=0.1581 C19-p=0.1362 C7-p=0.1221 O11-p=0.1167 Alpha occ 34 OE=-0.475 is C19-p=0.2630 C7-p=0.2325 H21-s=0.1368 H8-s=0.1191 Alpha occ 35 OE=-0.460 is O23-p=0.2420 O26-p=0.1691 C19-p=0.1236 Alpha occ 36 OE=-0.458 is C7-p=0.1933 O23-p=0.1462 H9-s=0.1273 C19-p=0.1040 Alpha occ 37 OE=-0.438 is O11-p=0.5115 Alpha occ 38 OE=-0.417 is O26-p=0.2787 O2-p=0.2530 Alpha occ 39 OE=-0.412 is O26-p=0.2224 O14-p=0.1352 Alpha occ 40 OE=-0.398 is O23-p=0.7689 O26-p=0.1246 Alpha occ 41 OE=-0.379 is O26-p=0.4080 O14-p=0.2900 Alpha occ 42 OE=-0.357 is O2-p=0.6817 Alpha occ 43 OE=-0.347 is O11-p=0.5978 C7-p=0.1079 C19-p=0.1032 Alpha occ 44 OE=-0.337 is O14-p=0.7091 Alpha vir 45 OE=0.058 is C1-p=0.5643 O11-p=0.2572 Alpha vir 46 OE=0.125 is H27-s=0.1594 H24-s=0.1335 H8-s=0.1205 Alpha vir 47 OE=0.148 is H13-s=0.4357 H24-s=0.1594 H27-s=0.1127 Alpha vir 48 OE=0.159 is H21-s=0.2622 H17-s=0.1978 C19-s=-0.1809 H20-s=0.1748 H5-s=0.1191 Alpha vir 49 OE=0.168 is H27-s=0.3466 H24-s=0.1703 H20-s=0.1199 H16-s=0.1099 Alpha vir 50 OE=0.186 is H5-s=0.2136 H4-s=0.1999 H24-s=0.1863 Alpha vir 51 OE=0.192 is H17-s=0.2791 H8-s=0.1543 H16-s=0.1238 Alpha vir 52 OE=0.202 is H22-s=0.6072 H8-s=0.2452 Alpha vir 53 OE=0.214 is H16-s=0.3637 H4-s=0.1333 H8-s=0.1057 H21-s=0.1024 Alpha vir 54 OE=0.220 is H4-s=0.3220 H20-s=0.2511 H16-s=0.1987 Alpha vir 55 OE=0.227 is H20-s=0.2309 H4-s=0.1616 H5-s=0.1404 Alpha vir 56 OE=0.240 is H5-s=0.1927 C15-p=0.1556 H17-s=0.1321 H8-s=0.1148 Alpha vir 57 OE=0.242 is H6-s=0.2218 H10-s=0.1218 H18-s=0.1178 Alpha vir 58 OE=0.256 is H10-s=0.2626 H6-s=0.1386 Alpha vir 59 OE=0.260 is H9-s=0.2972 H10-s=0.1147 Alpha vir 60 OE=0.277 is C3-p=0.2492 C7-p=0.1523 H12-s=0.1277 Alpha vir 61 OE=0.285 is H12-s=0.3803 C1-s=0.1493 H6-s=0.1151 Alpha vir 62 OE=0.294 is H21-s=0.3868 C15-p=0.1661 H17-s=0.1407 H18-s=0.1030 Alpha vir 63 OE=0.306 is C3-p=0.2404 C19-p=0.2376 C7-p=0.1047 Alpha vir 64 OE=0.317 is H18-s=0.4078 H6-s=0.2637 Alpha vir 65 OE=0.336 is H25-s=0.5568 Alpha vir 66 OE=0.361 is C19-p=0.2367 H25-s=0.2172 C1-p=0.1531 H9-s=0.1176 C1-s=0.1035 Alpha vir 67 OE=0.378 is H28-s=0.4353 C15-p=0.1408 C19-p=0.1031 Alpha vir 68 OE=0.409 is C1-p=0.4905 C1-s=0.2190 H12-s=0.1698 O11-s=-0.1236 C7-p=0.1234 C19-p=-0.1090 Alpha vir 69 OE=0.498 is C7-p=0.2646 C19-p=0.1581 C3-p=0.1550 C1-s=0.1033 Alpha vir 70 OE=0.519 is C7-p=0.2865 Alpha vir 71 OE=0.527 is C15-p=0.2487 C3-p=0.2443 Alpha vir 72 OE=0.548 is C19-p=0.4570 H20-s=0.1099 C1-p=0.1084 Alpha vir 73 OE=0.569 is C15-p=0.2686 C1-p=0.1086 C15-s=0.1064 Alpha vir 74 OE=0.572 is C3-p=0.5948 C3-s=0.1065 Alpha vir 75 OE=0.579 is C7-p=0.3365 C15-p=0.1452 Alpha vir 76 OE=0.595 is C15-p=0.2877 C3-p=0.1044 C19-p=0.1009 Alpha vir 77 OE=0.606 is C1-p=0.2085 H28-s=0.1276 Alpha vir 78 OE=0.612 is C19-p=0.2479 C3-p=0.1752 C15-p=0.1097 Alpha vir 79 OE=0.625 is C1-p=0.2147 H12-s=0.1788 Alpha vir 80 OE=0.628 is C1-s=0.1455 C1-p=0.1079 H12-s=0.1050 C15-p=0.1029 Alpha vir 81 OE=0.674 is C19-p=0.1943 H25-s=0.1515 Alpha vir 82 OE=0.684 is H13-s=0.2322 C1-s=0.1601 C3-p=0.1132 Alpha vir 83 OE=0.690 is H27-s=0.2944 Alpha vir 84 OE=0.700 is C1-p=0.1402 H8-s=0.1212 Alpha vir 85 OE=0.714 is H25-s=0.1876 C7-p=0.1092 Alpha vir 86 OE=0.721 is H24-s=0.3603 C1-p=0.1070 Alpha vir 87 OE=0.728 is C1-p=0.2123 C19-p=0.1366 H4-s=0.1305 Alpha vir 88 OE=0.737 is C7-p=0.1805 C1-p=0.1527 C19-s=0.1274 C7-s=0.1254 Alpha vir 89 OE=0.749 is H4-s=0.1426 C1-p=0.1324 C7-p=0.1221 Alpha vir 90 OE=0.753 is C15-p=0.3042 C15-s=0.2733 Alpha vir 91 OE=0.754 is C1-p=0.4236 C19-p=0.1988 Alpha vir 92 OE=0.765 is C15-p=0.1754 C19-p=0.1550 C1-p=0.1001 Alpha vir 93 OE=0.771 is C15-p=0.2266 C7-p=0.1887 C3-s=0.1359 Alpha vir 94 OE=0.771 is H5-s=0.1694 C3-p=0.1602 C19-p=0.1400 C19-s=0.1220 C15-p=0.1045 Alpha vir 95 OE=0.782 is C3-s=0.3978 C3-p=0.1922 C1-p=0.1573 H4-s=-0.1467 C7-p=0.1133 C15-p=0.1046 Alpha vir 96 OE=0.791 is C19-p=0.2026 C15-p=0.1284 H28-s=0.1221 Alpha vir 97 OE=0.799 is C1-p=0.5307 C3-s=0.2437 C19-p=0.1191 C7-s=-0.1076 Alpha vir 98 OE=0.816 is C15-s=0.2855 C19-p=0.1565 H17-s=-0.1202 Alpha vir 99 OE=0.820 is C7-p=0.2179 C3-p=0.1677 C15-s=0.1259 H28-s=0.1247 Alpha vir 100 OE=0.836 is C7-p=0.2481 C1-p=0.1553 H9-s=0.1363 C15-s=0.1180 Alpha vir 101 OE=0.844 is H18-s=0.2625 C15-p=0.1330 H10-s=0.1172 Alpha vir 102 OE=0.873 is C15-p=0.2125 H6-s=0.1273 C15-s=0.1139 C7-s=0.1135 C3-p=0.1014 Alpha vir 103 OE=0.892 is C19-s=0.4470 C7-s=0.3969 C1-s=-0.3558 C7-p=0.1308 Alpha vir 104 OE=0.896 is C15-s=0.1541 C15-p=0.1486 C19-s=0.1340 H17-s=0.1211 C7-s=0.1050 Alpha vir 105 OE=0.931 is C7-p=0.2125 C3-s=0.1799 C3-p=0.1762 C7-s=0.1057 Alpha vir 106 OE=1.024 is O11-p=0.4376 O23-p=0.2265 C7-s=0.1222 Alpha vir 107 OE=1.041 is O23-p=0.3552 O11-p=0.1387 O14-p=0.1124 Alpha vir 108 OE=1.056 is O23-p=0.2528 O2-p=0.2295 O11-p=0.1385 O23-s=0.1026 Alpha vir 109 OE=1.070 is C19-s=0.3668 O26-p=0.2200 C7-s=0.1066 Alpha vir 110 OE=1.087 is O23-p=0.3164 O2-p=0.2119 O23-s=0.1641 Alpha vir 111 OE=1.095 is O2-p=0.2798 O11-p=0.1911 O26-p=0.1231 Alpha vir 112 OE=1.102 is O14-p=0.2815 O26-p=0.1932 O2-p=0.1245 Alpha vir 113 OE=1.133 is O26-p=0.2350 O14-p=0.1553 O2-p=0.1339 Alpha vir 114 OE=1.139 is O26-p=0.2284 O14-p=0.2176 Alpha vir 115 OE=1.151 is O26-p=0.2208 O11-p=0.1280 O23-p=0.1258 Alpha vir 116 OE=1.186 is O26-p=0.3422 O23-p=0.1840 O11-p=0.1098 Alpha vir 117 OE=1.198 is O14-p=0.1775 Alpha vir 118 OE=1.220 is O2-p=0.2680 Alpha vir 119 OE=1.232 is O23-p=0.3380 O26-p=0.1057 O14-p=0.1056 Alpha vir 120 OE=1.247 is O2-p=0.1710 Alpha vir 121 OE=1.288 is O11-p=0.2005 O23-p=0.1960 O23-s=0.1582 O26-p=0.1227 Alpha vir 122 OE=1.314 is C3-d=0.1312 H4-p=0.1037 H5-p=0.1013 Alpha vir 123 OE=1.333 is H13-p=0.0864 Alpha vir 124 OE=1.369 is O11-p=0.1857 Alpha vir 125 OE=1.381 is H12-p=0.0923 Alpha vir 126 OE=1.404 is O14-p=0.1922 H28-p=0.1123 Alpha vir 127 OE=1.421 is O11-p=0.2344 H20-p=0.1189 Alpha vir 128 OE=1.447 is H24-p=0.2726 H25-p=0.1596 Alpha vir 129 OE=1.451 is O14-p=0.1645 Alpha vir 130 OE=1.482 is O14-p=0.1223 H25-p=0.1182 H27-p=0.1046 Alpha vir 131 OE=1.497 is O14-p=0.1741 O2-s=0.1402 O2-p=0.1175 Alpha vir 132 OE=1.510 is H24-p=0.1248 O26-s=0.1004 Alpha vir 133 OE=1.516 is O2-p=0.1529 Alpha vir 134 OE=1.528 is O2-s=0.2550 H13-p=0.1496 O2-p=0.1330 H6-p=0.1186 Alpha vir 135 OE=1.551 is H28-p=0.1379 Alpha vir 136 OE=1.565 is O23-s=0.1665 O11-p=0.1475 H12-p=0.1131 Alpha vir 137 OE=1.587 is H13-p=0.3904 Alpha vir 138 OE=1.605 is O14-s=0.1718 H20-p=0.1185 Alpha vir 139 OE=1.612 is H22-p=0.1978 H21-p=0.1511 H20-p=0.1471 O14-s=0.1098 Alpha vir 140 OE=1.623 is H4-p=0.3011 H5-p=0.2655 H6-p=0.2611 Alpha vir 141 OE=1.630 is H17-p=0.2516 H18-p=0.2443 H16-p=0.1941 Alpha vir 142 OE=1.644 is H10-p=0.2124 H8-p=0.1461 H9-p=0.1341 Alpha vir 143 OE=1.652 is H18-p=0.1681 H28-p=0.1661 H16-p=0.1227 Alpha vir 144 OE=1.669 is C1-d=0.2054 H10-p=0.1116 H8-p=0.1077 H21-p=0.1023 Alpha vir 145 OE=1.695 is C1-d=0.2383 H21-p=0.1303 H20-p=0.1102 Alpha vir 146 OE=1.710 is O2-s=0.1308 H13-p=0.1228 O2-p=0.1179 H12-p=0.1133 Alpha vir 147 OE=1.718 is H12-p=0.1058 H13-p=0.1052 Alpha vir 148 OE=1.726 is C1-d=0.1639 H8-p=0.1014 Alpha vir 149 OE=1.749 is H25-p=0.1924 H27-p=0.1696 O26-p=0.1089 H28-p=0.1075 Alpha vir 150 OE=1.778 is O11-s=0.1613 Alpha vir 151 OE=1.829 is O11-s=0.1487 C1-d=0.1035 H22-p=0.1014 Alpha vir 152 OE=1.838 is H4-p=0.0902 Alpha vir 153 OE=1.845 is H4-p=0.1838 H6-p=0.1409 Alpha vir 154 OE=1.870 is H16-p=0.1526 H17-p=0.1135 Alpha vir 155 OE=1.881 is H9-p=0.1121 H21-p=0.1085 Alpha vir 156 OE=1.884 is H21-p=0.1457 H22-p=0.1315 H20-p=0.1124 Alpha vir 157 OE=1.898 is H6-p=0.0861 Alpha vir 158 OE=1.902 is H12-p=0.1480 H24-p=0.1329 Alpha vir 159 OE=1.908 is C15-d=0.1391 H18-p=0.1277 H17-p=0.1208 Alpha vir 160 OE=1.911 is H12-p=0.2117 H24-p=0.1987 Alpha vir 161 OE=1.917 is H25-p=0.1142 H6-p=0.1105 Alpha vir 162 OE=1.934 is H25-p=0.1809 C3-d=0.1087 Alpha vir 163 OE=1.940 is H17-p=0.1865 C15-d=0.1583 Alpha vir 164 OE=1.954 is C1-d=0.1015 Alpha vir 165 OE=1.968 is C3-d=0.2155 H4-p=0.1422 H5-p=0.1421 Alpha vir 166 OE=1.993 is H4-p=0.1629 C3-d=0.1455 H10-p=0.1276 Alpha vir 167 OE=2.004 is H16-p=0.2831 C15-d=0.2703 Alpha vir 168 OE=2.049 is H22-p=0.1978 H9-p=0.1637 C7-d=0.1129 Alpha vir 169 OE=2.079 is C3-d=0.2327 H6-p=0.1559 H13-p=0.1475 H5-p=0.1353 H4-p=0.1175 Alpha vir 170 OE=2.102 is H28-p=0.1683 C15-d=0.1682 H18-p=0.1186 H17-p=0.1138 Alpha vir 171 OE=2.109 is H20-p=0.1491 C7-d=0.1001 Alpha vir 172 OE=2.152 is C1-d=0.1778 H21-p=0.1209 H20-p=0.1046 Alpha vir 173 OE=2.175 is H8-p=0.2152 H10-p=0.2043 C1-d=0.1713 H9-p=0.1028 Alpha vir 174 OE=2.264 is C1-d=0.2233 H20-p=0.1070 H22-p=0.1066 Alpha vir 175 OE=2.278 is H13-p=0.4669 C3-d=0.1420 Alpha vir 176 OE=2.298 is H27-p=0.3523 H24-p=0.3475 Alpha vir 177 OE=2.308 is H24-p=0.3548 H27-p=0.3160 Alpha vir 178 OE=2.333 is C3-d=0.1457 C15-d=0.1363 H13-p=0.1079 Alpha vir 179 OE=2.343 is C15-d=0.1844 C3-d=0.1191 Alpha vir 180 OE=2.392 is C1-d=0.2509 C19-d=0.1086 Alpha vir 181 OE=2.415 is H12-p=0.3329 O11-d=0.1709 Alpha vir 182 OE=2.434 is C3-d=0.2499 H6-p=0.1557 C15-d=0.1413 Alpha vir 183 OE=2.438 is C15-d=0.2792 H17-p=0.1487 C3-d=0.1241 Alpha vir 184 OE=2.453 is C19-d=0.1482 C15-d=0.1391 H21-p=0.1038 Alpha vir 185 OE=2.455 is C15-d=0.2823 Alpha vir 186 OE=2.475 is C19-d=0.1783 C7-d=0.1754 Alpha vir 187 OE=2.492 is C3-d=0.3977 H5-p=0.1443 H13-p=0.1170 H4-p=0.1129 Alpha vir 188 OE=2.554 is H25-p=0.2393 H28-p=0.1439 Alpha vir 189 OE=2.569 is C7-d=0.2194 C19-d=0.2163 Alpha vir 190 OE=2.577 is C19-d=0.2580 Alpha vir 191 OE=2.590 is C7-d=0.3322 O11-d=0.1726 Alpha vir 192 OE=2.651 is H28-p=0.3085 H25-p=0.2194 Alpha vir 193 OE=2.748 is H5-p=0.2310 H4-p=0.1877 H6-p=0.1544 C3-d=0.1337 Alpha vir 194 OE=2.752 is C19-d=0.1380 C1-d=0.1373 H22-p=0.1130 C7-d=0.1118 H9-p=0.1071 Alpha vir 195 OE=2.759 is H16-p=0.1852 H18-p=0.1427 H17-p=0.1296 C15-d=0.1174 Alpha vir 196 OE=2.777 is O11-d=0.6554 Alpha vir 197 OE=2.818 is O11-d=0.3015 C19-d=0.2116 H20-p=0.1593 Alpha vir 198 OE=2.846 is C7-d=0.2540 H10-p=0.1615 O11-d=0.1336 H8-p=0.1020 Alpha vir 199 OE=2.907 is C3-d=0.2395 O2-d=0.1873 H5-p=0.1250 Alpha vir 200 OE=2.922 is C15-d=0.2139 O14-d=0.1686 H18-p=0.1272 Alpha vir 201 OE=2.931 is C15-d=0.1928 C3-d=0.1588 H17-p=0.1102 Alpha vir 202 OE=2.944 is O11-d=0.2671 C19-d=0.1371 O23-d=0.1275 C1-d=0.1155 Alpha vir 203 OE=2.955 is C3-d=0.1638 C15-d=0.1531 H6-p=0.1311 Alpha vir 204 OE=2.981 is C19-d=0.2817 C7-d=0.1476 Alpha vir 205 OE=3.010 is O26-d=0.2614 C19-d=0.1526 O23-d=0.1200 Alpha vir 206 OE=3.014 is O26-d=0.3179 O23-d=0.1350 C19-d=0.1169 Alpha vir 207 OE=3.037 is O2-d=0.6815 C3-d=0.1028 Alpha vir 208 OE=3.044 is O26-d=0.3256 O23-d=0.3037 O14-d=0.1364 Alpha vir 209 OE=3.050 is C19-d=0.1688 C7-d=0.1650 O14-d=0.1341 Alpha vir 210 OE=3.056 is O23-d=0.3372 C7-d=0.1515 O26-d=0.1078 Alpha vir 211 OE=3.089 is O14-d=0.3681 O26-d=0.2841 O23-d=0.1392 Alpha vir 212 OE=3.119 is O23-d=0.4778 O26-d=0.3517 Alpha vir 213 OE=3.138 is C7-d=0.2951 C19-d=0.2071 Alpha vir 214 OE=3.168 is O2-d=0.5677 C3-d=0.2909 Alpha vir 215 OE=3.193 is O14-d=0.5476 C15-d=0.2756 Alpha vir 216 OE=3.235 is O11-d=0.6911 C1-d=0.1560 Alpha vir 217 OE=3.252 is O2-d=0.5356 C3-d=0.2061 Alpha vir 218 OE=3.263 is O23-d=0.7318 Alpha vir 219 OE=3.279 is O26-d=0.3719 O14-d=0.3370 C15-d=0.1258 Alpha vir 220 OE=3.282 is O26-d=0.3762 O14-d=0.2922 Alpha vir 221 OE=3.414 is O2-d=0.7823 C3-d=0.1390 Alpha vir 222 OE=3.434 is O14-d=0.7459 C15-d=0.1336 Alpha vir 223 OE=3.456 is O11-d=0.5666 C1-d=0.2612 Alpha vir 224 OE=3.586 is O23-d=0.4290 O26-d=0.2722 Alpha vir 225 OE=3.646 is O26-d=0.4542 O23-d=0.2822 Alpha vir 226 OE=3.718 is O11-d=0.8330 Alpha vir 227 OE=3.861 is O2-d=0.8081 Alpha vir 228 OE=3.914 is O14-d=0.6923 Alpha vir 229 OE=3.936 is O23-d=0.6940 Alpha vir 230 OE=3.947 is O26-d=0.6870 O23-d=0.1118 Unable to Open any file for archive entry. 1\1\GINC-CX3-5-23\FOpt\RwB97XD\def2SVP\C5H18O5\RZEPA\30-Mar-2021\0\\# opt(calcfc,cartesian) freq wb97xd scrf=(cpcm,solvent=water) def2svp po p=all\\Title Card Required\\0,1\C,-1.7713386879,-0.7409225597,-0.84612 16512\O,2.7852880722,-0.573102939,-0.4947507758\C,2.7350138084,0.83020 9002,-0.6080836636\H,3.7097384841,1.3019675085,-0.3870824122\H,2.41479 18118,1.1583141498,-1.6133530612\H,1.9956878255,1.1996631796,0.1169630 883\C,-0.4419385641,-0.2810070744,-1.3699926229\H,-0.4201722983,-0.481 7364803,-2.4542818195\H,-0.3184334563,0.7955249994,-1.208259466\H,0.39 869018,-0.8263151769,-0.9195657982\O,-2.6760206023,0.0445288533,-0.608 1432568\H,-2.2682168083,1.7487876383,-0.5398345123\H,3.3617134082,-0.9 160807707,-1.1842611719\O,-0.5873382028,-0.5871976551,1.8045976051\C,0 .6123466727,-1.2471213937,2.1025493804\H,1.0377070768,-0.9366970405,3. 0772777308\H,0.4104837848,-2.3285401916,2.1666992645\H,1.3884248721,-1 .098287674,1.330235988\C,-1.9650393037,-2.2182277044,-0.6622797661\H,- 1.5146481839,-2.7873349008,-1.4876710348\H,-1.4399855263,-2.4923167621 ,0.2654002508\H,-3.030370523,-2.4586019997,-0.5596423536\O,-1.89781859 73,2.6488652907,-0.3958700118\H,-1.6497670003,2.9559743187,-1.27467368 13\H,-0.5951800095,2.3420235298,0.6908057194\O,0.0937138524,2.01603360 79,1.3162932274\H,0.0078926666,2.5758201832,2.0952358045\H,-0.37522475 14,0.3557760618,1.647812\\Version=ES64L-G16RevC.01\State=1-A\HF=-576.9 050621\RMSD=6.484e-09\RMSF=1.270e-06\Dipole=1.4325206,0.2055113,-1.645 6978\Quadrupole=-5.4867529,2.5887265,2.8980264,1.5676942,-1.3112349,2. 5489837\PG=C01 [X(C5H18O5)]\\@ The archive entry for this job was punched. THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 2 hours 18 minutes 19.8 seconds. Elapsed time: 0 days 0 hours 7 minutes 13.4 seconds. File lengths (MBytes): RWF= 209 Int= 0 D2E= 0 Chk= 12 Scr= 2 Normal termination of Gaussian 16 at Tue Mar 30 10:45:55 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-58,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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: "/var/tmp/pbs.3298266.pbs/chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 No Z-Matrix found in chk file; cartesian coordinates used. C -1.771338687943 -0.740922559749 -0.846121651227 O 2.785288072191 -0.573102939010 -0.494750775840 C 2.735013808413 0.830209001958 -0.608083663568 H 3.709738484058 1.301967508479 -0.387082412182 H 2.414791811848 1.158314149772 -1.613353061190 H 1.995687825472 1.199663179597 0.116963088298 C -0.441938564099 -0.281007074403 -1.369992622894 H -0.420172298300 -0.481736480289 -2.454281819451 H -0.318433456261 0.795524999393 -1.208259466004 H 0.398690180014 -0.826315176929 -0.919565798209 O -2.676020602317 0.044528853342 -0.608143256806 H -2.268216808271 1.748787638331 -0.539834512267 H 3.361713408226 -0.916080770704 -1.184261171923 O -0.587338202812 -0.587197655080 1.804597605087 C 0.612346672747 -1.247121393662 2.102549380377 H 1.037707076830 -0.936697040464 3.077277730801 H 0.410483784811 -2.328540191646 2.166699264529 H 1.388424872081 -1.098287674050 1.330235988031 C -1.965039303743 -2.218227704401 -0.662279766077 H -1.514648183945 -2.787334900843 -1.487671034820 H -1.439985526312 -2.492316762121 0.265400250764 H -3.030370522992 -2.458601999682 -0.559642353554 O -1.897818597344 2.648865290701 -0.395870011773 H -1.649767000344 2.955974318721 -1.274673681278 H -0.595180009549 2.342023529828 0.690805719358 O 0.093713852412 2.016033607880 1.316293227390 H 0.007892666568 2.575820183246 2.095235804468 H -0.375224751441 0.355776061784 1.647811999961 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 6 0 -1.771339 -0.740923 -0.846122 2 8 0 2.785288 -0.573103 -0.494751 3 6 0 2.735014 0.830209 -0.608084 4 1 0 3.709738 1.301968 -0.387082 5 1 0 2.414792 1.158314 -1.613353 6 1 0 1.995688 1.199663 0.116963 7 6 0 -0.441939 -0.281007 -1.369993 8 1 0 -0.420172 -0.481736 -2.454282 9 1 0 -0.318433 0.795525 -1.208259 10 1 0 0.398690 -0.826315 -0.919566 11 8 0 -2.676021 0.044529 -0.608143 12 1 0 -2.268217 1.748788 -0.539835 13 1 0 3.361713 -0.916081 -1.184261 14 8 0 -0.587338 -0.587198 1.804598 15 6 0 0.612347 -1.247121 2.102549 16 1 0 1.037707 -0.936697 3.077278 17 1 0 0.410484 -2.328540 2.166699 18 1 0 1.388425 -1.098288 1.330236 19 6 0 -1.965039 -2.218228 -0.662280 20 1 0 -1.514648 -2.787335 -1.487671 21 1 0 -1.439986 -2.492317 0.265400 22 1 0 -3.030371 -2.458602 -0.559642 23 8 0 -1.897819 2.648865 -0.395870 24 1 0 -1.649767 2.955974 -1.274674 25 1 0 -0.595180 2.342024 0.690806 26 8 0 0.093714 2.016034 1.316293 27 1 0 0.007893 2.575820 2.095236 28 1 0 -0.375225 0.355776 1.647812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 4.573234 0.000000 3 C 4.778319 1.408778 0.000000 4 H 5.867395 2.093344 1.105209 0.000000 5 H 4.660411 2.094360 1.104881 1.789207 0.000000 6 H 4.345560 2.034788 1.099451 1.789552 1.780829 7 C 1.501089 3.356540 3.450845 4.550642 3.208080 8 H 2.116367 3.758069 3.883922 4.950866 3.381412 9 H 2.145402 3.466313 3.112066 4.142099 2.786797 10 H 2.172950 2.437301 2.880886 3.971922 2.912861 11 O 1.221481 5.497292 5.467777 6.512138 5.307291 12 H 2.557217 5.561575 5.087314 5.996577 4.840627 13 H 5.147159 0.961938 1.942746 2.382510 2.320322 14 O 2.907198 4.081888 4.343742 5.180470 4.872575 15 C 3.825291 3.452817 4.021013 4.721224 4.779420 16 H 4.829299 3.993198 4.425460 4.914587 5.318595 17 H 4.044499 3.975496 4.804223 5.530594 5.519438 18 H 3.853355 2.357461 3.047866 3.754851 3.848428 19 C 1.501249 5.029922 5.602357 6.683608 5.611461 20 H 2.159926 4.937425 5.649772 6.725170 5.569959 21 H 2.100633 4.702568 5.406734 6.429773 5.631707 22 H 2.148873 6.114017 6.637641 7.720151 6.621343 23 O 3.421898 5.685274 4.981534 5.767054 4.722565 24 H 3.723638 5.721222 4.918285 5.678720 4.457233 25 H 3.640062 4.618557 3.881094 4.558057 3.971177 26 O 3.969290 4.150672 3.476474 4.060420 3.834829 27 H 4.776822 4.933323 4.218090 4.635544 4.642857 28 H 3.061305 3.929661 3.871400 4.660794 4.366172 6 7 8 9 10 6 H 0.000000 7 C 3.216433 0.000000 8 H 3.908297 1.102928 0.000000 9 H 2.697165 1.095597 1.787266 0.000000 10 H 2.780177 1.098591 1.773309 1.796657 0.000000 11 O 4.866721 2.382753 2.962100 2.546046 3.210794 12 H 4.349000 2.853861 3.472120 2.270937 3.726626 13 H 2.834710 3.860775 4.013012 4.058775 2.976177 14 O 3.565530 3.192635 4.263463 3.325889 2.906974 15 C 3.441357 3.755455 4.734619 4.000026 3.058743 16 H 3.774285 4.732599 5.738515 4.817213 4.049109 17 H 4.377500 4.174590 5.045210 4.656334 3.432470 18 H 2.668591 3.362947 4.239544 3.597756 2.472883 19 C 5.289287 2.563887 2.934840 3.477371 2.755147 20 H 5.549186 2.728779 2.729102 3.787596 2.798072 21 H 5.045453 2.925833 3.532580 3.773520 2.749624 22 H 6.253156 3.478299 3.782961 4.285400 3.814756 23 O 4.185998 3.413598 4.027551 2.566964 4.198225 24 H 4.279091 3.456296 3.836826 2.538583 4.316016 25 H 2.889097 3.339261 4.230346 2.464690 3.690453 26 O 2.392145 3.574836 4.551941 2.834232 3.629190 27 H 3.123892 4.513493 5.498182 3.766832 4.562486 28 H 2.945653 3.084978 4.186958 2.890285 2.930480 11 12 13 14 15 11 O 0.000000 12 H 1.753701 0.000000 13 H 6.140758 6.262022 0.000000 14 O 3.253151 3.711946 4.963512 0.000000 15 C 4.453041 4.924968 4.297875 1.401256 0.000000 16 H 5.323242 5.587885 4.854085 2.093475 1.107876 17 H 4.780974 5.579011 4.683346 2.039372 1.101967 18 H 4.645757 4.997402 3.201525 2.095202 1.104951 19 C 2.372444 3.980467 5.508389 3.262484 3.902595 20 H 3.184620 4.694962 5.231878 4.066883 4.448151 21 H 2.954056 4.395604 5.257599 2.593379 3.022862 22 H 2.528553 4.275909 6.605169 3.880746 4.671653 23 O 2.726394 0.983901 6.402584 4.126926 5.265144 24 H 3.158160 1.542650 6.333713 4.812976 5.847120 25 H 3.360900 2.159967 5.457850 3.133836 4.041423 26 O 3.906625 3.015849 5.052711 2.734792 3.396374 27 H 4.573739 3.578862 5.847785 3.231633 3.870439 28 H 3.237263 3.210872 4.858288 0.979170 1.936844 16 17 18 19 20 16 H 0.000000 17 H 1.777580 0.000000 18 H 1.789209 1.780326 0.000000 19 C 4.964181 3.695727 4.058338 0.000000 20 H 5.547805 4.155845 4.384212 1.099093 0.000000 21 H 4.057779 2.658194 3.328227 1.100635 1.779289 22 H 5.665036 4.391962 4.994782 1.096925 1.807406 23 O 5.791055 6.055542 5.274466 4.874842 5.557978 24 H 6.427666 6.634288 5.696771 5.219846 5.748846 25 H 4.371679 5.000379 4.022350 4.950075 5.648141 26 O 3.565222 4.438339 3.372754 5.107072 5.789766 27 H 3.789815 4.921376 3.998770 5.871903 6.627125 28 H 2.389610 2.844668 2.307730 3.806511 4.583523 21 22 23 24 25 21 H 0.000000 22 H 1.791970 0.000000 23 O 5.203714 5.234092 0.000000 24 H 5.665661 5.633380 0.963401 0.000000 25 H 4.926004 5.526281 1.723915 2.313482 0.000000 26 O 4.876662 5.770737 2.701514 3.261338 0.985941 27 H 5.579486 6.451731 3.137304 3.774737 1.546215 28 H 3.340121 4.454591 3.428292 4.114172 2.215721 26 27 28 26 O 0.000000 27 H 0.963057 0.000000 28 H 1.756776 2.296859 0.000000 Stoichiometry C5H18O5 Framework group C1[X(C5H18O5)] Deg. of freedom 78 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 6 0 -1.680795 -0.754029 -0.674287 2 8 0 2.883467 -0.750936 -0.960601 3 6 0 2.868739 0.653997 -1.063568 4 1 0 3.881158 1.089265 -0.979695 5 1 0 2.423878 0.999961 -2.013920 6 1 0 2.251319 1.044730 -0.242037 7 6 0 -0.421427 -0.338287 -1.377437 8 1 0 -0.557983 -0.532466 -2.454515 9 1 0 -0.237745 0.732067 -1.232744 10 1 0 0.453393 -0.916164 -1.049340 11 8 0 -2.514551 0.061549 -0.311381 12 1 0 -2.039799 1.749712 -0.297781 13 1 0 3.345579 -1.109644 -1.724215 14 8 0 -0.134795 -0.660159 1.785972 15 6 0 1.069995 -1.364353 1.912895 16 1 0 1.637764 -1.075748 2.819392 17 1 0 0.840014 -2.438298 2.002788 18 1 0 1.735968 -1.238133 1.040275 19 6 0 -1.900377 -2.224685 -0.467643 20 1 0 -1.590077 -2.803984 -1.348627 21 1 0 -1.261650 -2.523449 0.377439 22 1 0 -2.949068 -2.427640 -0.218041 23 8 0 -1.620645 2.635052 -0.205349 24 1 0 -1.486301 2.938955 -1.109636 25 1 0 -0.191475 2.274808 0.688845 26 8 0 0.565476 1.920347 1.211780 27 1 0 0.609161 2.477655 1.995985 28 1 0 0.087435 0.275682 1.602696 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9031541 0.6669427 0.5762272 Standard basis: def2SVP (5D, 7F) There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 230 symmetry adapted basis functions of A symmetry. 230 basis functions, 376 primitive gaussians, 240 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 618.2432536583 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 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 = 618.2250895624 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6391 LenP2D= 16513. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 230 RedAO= T EigKep= 2.82D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Initial guess from the checkpoint file: "/var/tmp/pbs.3298266.pbs/chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 12966723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 2068. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2073 1960. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2077. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2079 1999. Error on total polarization charges = 0.00751 SCF Done: E(RwB97XD) = -576.905062142 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 230 NBasis= 230 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 230 NOA= 44 NOB= 44 NVA= 186 NVB= 186 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6391 LenP2D= 16513. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=733302169. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.41D-15 1.15D-09 XBig12= 2.78D+01 1.76D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.41D-15 1.15D-09 XBig12= 2.21D+00 4.18D-01. 84 vectors produced by pass 2 Test12= 9.41D-15 1.15D-09 XBig12= 4.15D-02 2.15D-02. 84 vectors produced by pass 3 Test12= 9.41D-15 1.15D-09 XBig12= 2.31D-04 2.31D-03. 84 vectors produced by pass 4 Test12= 9.41D-15 1.15D-09 XBig12= 1.19D-06 1.30D-04. 84 vectors produced by pass 5 Test12= 9.41D-15 1.15D-09 XBig12= 5.71D-09 6.57D-06. 52 vectors produced by pass 6 Test12= 9.41D-15 1.15D-09 XBig12= 2.19D-11 4.40D-07. 6 vectors produced by pass 7 Test12= 9.41D-15 1.15D-09 XBig12= 7.81D-14 2.48D-08. 2 vectors produced by pass 8 Test12= 9.41D-15 1.15D-09 XBig12= 2.87D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 564 with 87 vectors. Isotropic polarizability for W= 0.000000 98.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.25807 -19.25664 -19.25536 -19.25149 -19.22760 Alpha occ. eigenvalues -- -10.39825 -10.32978 -10.32150 -10.29602 -10.29312 Alpha occ. eigenvalues -- -1.14331 -1.10788 -1.09854 -1.08750 -1.07625 Alpha occ. eigenvalues -- -0.86090 -0.79784 -0.76277 -0.74904 -0.63457 Alpha occ. eigenvalues -- -0.61434 -0.60471 -0.59561 -0.58087 -0.55254 Alpha occ. eigenvalues -- -0.55085 -0.54582 -0.51994 -0.51672 -0.50292 Alpha occ. eigenvalues -- -0.49613 -0.49458 -0.47815 -0.47542 -0.45963 Alpha occ. eigenvalues -- -0.45780 -0.43765 -0.41658 -0.41153 -0.39834 Alpha occ. eigenvalues -- -0.37917 -0.35746 -0.34699 -0.33695 Alpha virt. eigenvalues -- 0.05756 0.12496 0.14800 0.15936 0.16819 Alpha virt. eigenvalues -- 0.18628 0.19229 0.20193 0.21382 0.22011 Alpha virt. eigenvalues -- 0.22734 0.24044 0.24151 0.25625 0.26025 Alpha virt. eigenvalues -- 0.27686 0.28527 0.29352 0.30560 0.31714 Alpha virt. eigenvalues -- 0.33605 0.36130 0.37849 0.40924 0.49826 Alpha virt. eigenvalues -- 0.51868 0.52664 0.54763 0.56909 0.57227 Alpha virt. eigenvalues -- 0.57934 0.59467 0.60587 0.61223 0.62455 Alpha virt. eigenvalues -- 0.62788 0.67369 0.68357 0.69036 0.69953 Alpha virt. eigenvalues -- 0.71352 0.72095 0.72819 0.73739 0.74941 Alpha virt. eigenvalues -- 0.75334 0.75354 0.76532 0.77074 0.77082 Alpha virt. eigenvalues -- 0.78237 0.79111 0.79887 0.81647 0.82037 Alpha virt. eigenvalues -- 0.83622 0.84361 0.87264 0.89242 0.89567 Alpha virt. eigenvalues -- 0.93143 1.02449 1.04059 1.05607 1.06959 Alpha virt. eigenvalues -- 1.08669 1.09453 1.10174 1.13251 1.13875 Alpha virt. eigenvalues -- 1.15058 1.18569 1.19842 1.21972 1.23211 Alpha virt. eigenvalues -- 1.24677 1.28797 1.31395 1.33348 1.36945 Alpha virt. eigenvalues -- 1.38106 1.40370 1.42072 1.44672 1.45085 Alpha virt. eigenvalues -- 1.48205 1.49664 1.51011 1.51582 1.52833 Alpha virt. eigenvalues -- 1.55088 1.56456 1.58719 1.60540 1.61172 Alpha virt. eigenvalues -- 1.62252 1.63045 1.64395 1.65167 1.66909 Alpha virt. eigenvalues -- 1.69531 1.70977 1.71759 1.72641 1.74919 Alpha virt. eigenvalues -- 1.77824 1.82878 1.83776 1.84519 1.86983 Alpha virt. eigenvalues -- 1.88112 1.88364 1.89767 1.90173 1.90814 Alpha virt. eigenvalues -- 1.91063 1.91718 1.93364 1.93951 1.95417 Alpha virt. eigenvalues -- 1.96760 1.99298 2.00366 2.04937 2.07859 Alpha virt. eigenvalues -- 2.10232 2.10945 2.15195 2.17539 2.26448 Alpha virt. eigenvalues -- 2.27835 2.29752 2.30752 2.33305 2.34286 Alpha virt. eigenvalues -- 2.39188 2.41488 2.43385 2.43824 2.45302 Alpha virt. eigenvalues -- 2.45516 2.47493 2.49164 2.55373 2.56885 Alpha virt. eigenvalues -- 2.57689 2.59007 2.65089 2.74830 2.75190 Alpha virt. eigenvalues -- 2.75877 2.77657 2.81751 2.84565 2.90671 Alpha virt. eigenvalues -- 2.92234 2.93054 2.94368 2.95543 2.98098 Alpha virt. eigenvalues -- 3.00958 3.01362 3.03718 3.04391 3.04972 Alpha virt. eigenvalues -- 3.05580 3.08890 3.11936 3.13809 3.16793 Alpha virt. eigenvalues -- 3.19312 3.23546 3.25166 3.26261 3.27909 Alpha virt. eigenvalues -- 3.28179 3.41403 3.43396 3.45568 3.58563 Alpha virt. eigenvalues -- 3.64572 3.71753 3.86148 3.91447 3.93571 Alpha virt. eigenvalues -- 3.94692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.673168 0.000421 0.000094 0.000007 0.000001 -0.000212 2 O 0.000421 7.774922 0.288860 -0.025869 -0.026470 -0.031778 3 C 0.000094 0.288860 4.505654 0.392660 0.400376 0.368928 4 H 0.000007 -0.025869 0.392660 0.664560 -0.036264 -0.023180 5 H 0.000001 -0.026470 0.400376 -0.036264 0.666062 -0.029380 6 H -0.000212 -0.031778 0.368928 -0.023180 -0.029380 0.639772 7 C 0.354526 -0.012832 0.003207 -0.000168 0.001119 0.001009 8 H 0.000461 0.000220 -0.000248 -0.000005 0.000137 0.000110 9 H -0.012782 -0.000998 0.000623 -0.000152 0.001299 0.001634 10 H -0.004864 0.037743 -0.005924 0.001298 -0.004126 -0.003474 11 O 0.598589 -0.000000 -0.000001 -0.000000 0.000001 -0.000007 12 H -0.010373 0.000000 0.000014 0.000001 -0.000003 -0.000065 13 H -0.000009 0.325991 -0.022974 -0.005227 -0.007549 0.008167 14 O 0.028049 0.000055 -0.000242 0.000001 0.000012 0.000721 15 C -0.002355 -0.013265 -0.000244 -0.000091 -0.000275 0.005908 16 H 0.000291 0.000156 -0.000035 0.000002 0.000004 0.000036 17 H -0.000831 0.000222 -0.000020 0.000002 0.000000 0.000013 18 H -0.000320 0.039849 -0.002162 0.000187 0.001315 -0.009491 19 C 0.361103 -0.000032 0.000002 -0.000000 -0.000001 -0.000007 20 H -0.014807 0.000004 0.000001 0.000000 -0.000000 -0.000001 21 H 0.003244 -0.000015 -0.000002 -0.000000 0.000001 -0.000003 22 H -0.008871 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 O 0.003049 0.000000 -0.000003 -0.000001 -0.000029 -0.000148 24 H 0.000129 0.000000 -0.000004 0.000000 -0.000009 -0.000005 25 H 0.001159 0.000006 0.000623 -0.000007 -0.000018 -0.002388 26 O -0.000472 0.000045 -0.014531 0.000169 0.000120 0.046398 27 H -0.000033 -0.000004 0.000611 -0.000017 -0.000001 -0.002138 28 H -0.000213 0.000029 0.000727 0.000001 -0.000029 -0.001814 7 8 9 10 11 12 1 C 0.354526 0.000461 -0.012782 -0.004864 0.598589 -0.010373 2 O -0.012832 0.000220 -0.000998 0.037743 -0.000000 0.000000 3 C 0.003207 -0.000248 0.000623 -0.005924 -0.000001 0.000014 4 H -0.000168 -0.000005 -0.000152 0.001298 -0.000000 0.000001 5 H 0.001119 0.000137 0.001299 -0.004126 0.000001 -0.000003 6 H 0.001009 0.000110 0.001634 -0.003474 -0.000007 -0.000065 7 C 4.861748 0.358414 0.343192 0.346294 -0.079823 -0.002823 8 H 0.358414 0.581437 -0.011712 -0.007536 0.000816 0.000158 9 H 0.343192 -0.011712 0.644984 -0.017614 -0.003749 -0.001082 10 H 0.346294 -0.007536 -0.017614 0.587545 0.002633 0.000185 11 O -0.079823 0.000816 -0.003749 0.002633 7.821019 0.067091 12 H -0.002823 0.000158 -0.001082 0.000185 0.067091 0.463092 13 H 0.000306 0.000002 0.000023 -0.000654 0.000000 0.000000 14 O 0.001037 0.000416 -0.001215 0.002989 -0.002362 -0.000063 15 C 0.001628 0.000002 -0.000180 0.000543 0.000000 -0.000025 16 H 0.000050 0.000006 -0.000018 0.000131 -0.000008 -0.000000 17 H 0.000175 -0.000003 -0.000001 0.000175 0.000013 -0.000002 18 H -0.002577 -0.000218 0.000367 -0.000005 0.000025 -0.000001 19 C -0.116373 -0.001870 0.009420 0.003303 -0.074938 0.001804 20 H 0.002832 0.000971 0.000121 -0.001604 0.002212 -0.000067 21 H -0.001212 0.000109 -0.000239 0.000493 -0.000483 -0.000097 22 H 0.010676 -0.000474 -0.000409 -0.000183 0.007974 -0.000073 23 O -0.010275 -0.000018 0.028285 0.000059 -0.022727 0.323700 24 H -0.000749 0.000003 0.004609 0.000035 0.000851 -0.019416 25 H -0.001349 0.000055 0.001053 0.000015 0.000617 -0.010481 26 O -0.000719 0.000029 0.003203 -0.000200 -0.000099 0.003048 27 H 0.000134 -0.000005 -0.000374 0.000013 -0.000007 -0.000009 28 H -0.001121 0.000057 0.000622 -0.000593 0.001450 0.000958 13 14 15 16 17 18 1 C -0.000009 0.028049 -0.002355 0.000291 -0.000831 -0.000320 2 O 0.325991 0.000055 -0.013265 0.000156 0.000222 0.039849 3 C -0.022974 -0.000242 -0.000244 -0.000035 -0.000020 -0.002162 4 H -0.005227 0.000001 -0.000091 0.000002 0.000002 0.000187 5 H -0.007549 0.000012 -0.000275 0.000004 0.000000 0.001315 6 H 0.008167 0.000721 0.005908 0.000036 0.000013 -0.009491 7 C 0.000306 0.001037 0.001628 0.000050 0.000175 -0.002577 8 H 0.000002 0.000416 0.000002 0.000006 -0.000003 -0.000218 9 H 0.000023 -0.001215 -0.000180 -0.000018 -0.000001 0.000367 10 H -0.000654 0.002989 0.000543 0.000131 0.000175 -0.000005 11 O 0.000000 -0.002362 0.000000 -0.000008 0.000013 0.000025 12 H 0.000000 -0.000063 -0.000025 -0.000000 -0.000002 -0.000001 13 H 0.507283 -0.000010 0.000558 -0.000015 -0.000014 -0.002308 14 O -0.000010 7.863038 0.315281 -0.029767 -0.036699 -0.031556 15 C 0.000558 0.315281 4.485893 0.394367 0.390765 0.365754 16 H -0.000015 -0.029767 0.394367 0.698531 -0.034673 -0.037933 17 H -0.000014 -0.036699 0.390765 -0.034673 0.675221 -0.027497 18 H -0.002308 -0.031556 0.365754 -0.037933 -0.027497 0.682463 19 C 0.000002 -0.016043 0.000307 -0.000149 0.001411 0.000025 20 H 0.000000 0.000246 -0.000061 0.000003 -0.000107 0.000038 21 H -0.000001 0.016724 -0.000347 0.000433 -0.001657 0.000073 22 H 0.000000 0.000089 0.000018 0.000001 -0.000012 -0.000001 23 O 0.000000 -0.000038 0.000002 0.000000 0.000000 0.000002 24 H -0.000000 0.000004 0.000001 -0.000000 -0.000000 -0.000000 25 H 0.000000 0.001964 -0.000072 0.000029 0.000006 -0.000108 26 O -0.000007 -0.025355 -0.000489 0.000372 -0.000051 0.000117 27 H 0.000001 0.001189 0.000079 -0.000072 0.000012 -0.000030 28 H 0.000001 0.319843 -0.033554 -0.006020 0.006810 0.000117 19 20 21 22 23 24 1 C 0.361103 -0.014807 0.003244 -0.008871 0.003049 0.000129 2 O -0.000032 0.000004 -0.000015 -0.000000 0.000000 0.000000 3 C 0.000002 0.000001 -0.000002 0.000000 -0.000003 -0.000004 4 H -0.000000 0.000000 -0.000000 -0.000000 -0.000001 0.000000 5 H -0.000001 -0.000000 0.000001 0.000000 -0.000029 -0.000009 6 H -0.000007 -0.000001 -0.000003 0.000000 -0.000148 -0.000005 7 C -0.116373 0.002832 -0.001212 0.010676 -0.010275 -0.000749 8 H -0.001870 0.000971 0.000109 -0.000474 -0.000018 0.000003 9 H 0.009420 0.000121 -0.000239 -0.000409 0.028285 0.004609 10 H 0.003303 -0.001604 0.000493 -0.000183 0.000059 0.000035 11 O -0.074938 0.002212 -0.000483 0.007974 -0.022727 0.000851 12 H 0.001804 -0.000067 -0.000097 -0.000073 0.323700 -0.019416 13 H 0.000002 0.000000 -0.000001 0.000000 0.000000 -0.000000 14 O -0.016043 0.000246 0.016724 0.000089 -0.000038 0.000004 15 C 0.000307 -0.000061 -0.000347 0.000018 0.000002 0.000001 16 H -0.000149 0.000003 0.000433 0.000001 0.000000 -0.000000 17 H 0.001411 -0.000107 -0.001657 -0.000012 0.000000 -0.000000 18 H 0.000025 0.000038 0.000073 -0.000001 0.000002 -0.000000 19 C 4.763170 0.377821 0.361746 0.362673 -0.000021 0.000016 20 H 0.377821 0.593148 -0.009413 -0.017631 0.000001 -0.000001 21 H 0.361746 -0.009413 0.559368 -0.007536 0.000005 -0.000000 22 H 0.362673 -0.017631 -0.007536 0.599234 0.000003 -0.000002 23 O -0.000021 0.000001 0.000005 0.000003 7.626460 0.334842 24 H 0.000016 -0.000001 -0.000000 -0.000002 0.334842 0.485216 25 H 0.000002 -0.000000 -0.000010 -0.000000 0.083090 -0.006884 26 O 0.000010 0.000000 0.000016 0.000000 -0.027771 0.001063 27 H 0.000002 -0.000000 -0.000002 -0.000000 0.000035 0.000056 28 H 0.000576 0.000019 -0.000873 -0.000026 0.000375 -0.000088 25 26 27 28 1 C 0.001159 -0.000472 -0.000033 -0.000213 2 O 0.000006 0.000045 -0.000004 0.000029 3 C 0.000623 -0.014531 0.000611 0.000727 4 H -0.000007 0.000169 -0.000017 0.000001 5 H -0.000018 0.000120 -0.000001 -0.000029 6 H -0.002388 0.046398 -0.002138 -0.001814 7 C -0.001349 -0.000719 0.000134 -0.001121 8 H 0.000055 0.000029 -0.000005 0.000057 9 H 0.001053 0.003203 -0.000374 0.000622 10 H 0.000015 -0.000200 0.000013 -0.000593 11 O 0.000617 -0.000099 -0.000007 0.001450 12 H -0.010481 0.003048 -0.000009 0.000958 13 H 0.000000 -0.000007 0.000001 0.000001 14 O 0.001964 -0.025355 0.001189 0.319843 15 C -0.000072 -0.000489 0.000079 -0.033554 16 H 0.000029 0.000372 -0.000072 -0.006020 17 H 0.000006 -0.000051 0.000012 0.006810 18 H -0.000108 0.000117 -0.000030 0.000117 19 C 0.000002 0.000010 0.000002 0.000576 20 H -0.000000 0.000000 -0.000000 0.000019 21 H -0.000010 0.000016 -0.000002 -0.000873 22 H -0.000000 0.000000 -0.000000 -0.000026 23 O 0.083090 -0.027771 0.000035 0.000375 24 H -0.006884 0.001063 0.000056 -0.000088 25 H 0.472459 0.305958 -0.011375 -0.006574 26 O 0.305958 7.615283 0.325003 0.087447 27 H -0.011375 0.325003 0.496813 -0.003628 28 H -0.006574 0.087447 -0.003628 0.471775 Mulliken charges: 1 1 C 0.031853 2 O -0.357260 3 C 0.084008 4 H 0.032095 5 H 0.033708 6 H 0.031394 7 C -0.056326 8 H 0.078686 9 H 0.011088 10 H 0.063323 11 O -0.319085 12 H 0.184527 13 H 0.196432 14 O -0.408308 15 C 0.089850 16 H 0.014279 17 H 0.026741 18 H 0.023876 19 C -0.033956 20 H 0.066275 21 H 0.079676 22 H 0.054551 23 O -0.338878 24 H 0.200333 25 H 0.172230 26 O -0.318589 27 H 0.193751 28 H 0.163726 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031853 2 O -0.160828 3 C 0.181205 7 C 0.096771 11 O -0.319085 14 O -0.244583 15 C 0.154747 19 C 0.166547 23 O 0.045982 26 O 0.047391 APT charges: 1 1 C 1.170717 2 O -0.786110 3 C 0.539251 4 H -0.076253 5 H -0.064486 6 H 0.053364 7 C -0.248290 8 H 0.046259 9 H 0.040840 10 H 0.114570 11 O -1.029229 12 H 0.580729 13 H 0.311584 14 O -0.951091 15 C 0.595726 16 H -0.101798 17 H -0.048427 18 H -0.012442 19 C -0.218046 20 H 0.035823 21 H 0.078161 22 H 0.021261 23 O -0.893745 24 H 0.331439 25 H 0.552204 26 O -0.883661 27 H 0.311979 28 H 0.529671 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.170717 2 O -0.474525 3 C 0.451876 7 C -0.046621 11 O -1.029229 14 O -0.421420 15 C 0.433060 19 C -0.082801 23 O 0.018422 26 O -0.019478 Electronic spatial extent (au): = 2378.3120 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0403 Y= 0.4201 Z= -4.6484 Tot= 5.5702 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.4200 YY= -55.7009 ZZ= -54.7970 XY= 2.9612 XZ= -0.0236 YZ= 3.1032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4474 YY= 3.2718 ZZ= 4.1756 XY= 2.9612 XZ= -0.0236 YZ= 3.1032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.2909 YYY= 20.6118 ZZZ= -8.6839 XYY= 1.9324 XXY= -5.8765 XXZ= -25.4999 XZZ= 15.2231 YZZ= 19.6491 YYZ= -3.3800 XYZ= 9.2531 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1329.9161 YYYY= -840.0715 ZZZZ= -586.9681 XXXY= -14.1607 XXXZ= -87.3322 YYYX= -1.9507 YYYZ= 7.1869 ZZZX= -9.4099 ZZZY= 49.6244 XXYY= -370.3206 XXZZ= -274.2632 YYZZ= -190.4282 XXYZ= 15.5309 YYXZ= 20.3882 ZZXY= -28.0531 N-N= 6.182250895624D+02 E-N=-2.589290896284D+03 KE= 5.716298687552D+02 Exact polarizability: 97.030 -2.152 106.201 -1.302 0.256 91.692 Approx polarizability: 82.000 -4.840 87.162 -2.385 1.695 77.162 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 22339 LenC2= 6391 LenP2D= 16513. LDataN: DoStor=T MaxTD1= 6 Len= 172 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.4119 0.0003 0.0007 0.0008 1.1822 5.5913 Low frequencies --- 30.1886 47.2054 57.0260 Diagonal vibrational polarizability: 323.8736279 175.5258350 160.8971506 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 -- 29.9512 47.1418 57.0135 Red. masses -- 4.3881 3.2519 4.9250 Frc consts -- 0.0023 0.0043 0.0094 IR Inten -- 1.9033 3.8176 5.5794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.01 -0.02 0.01 -0.00 -0.08 0.01 2 8 -0.00 0.18 0.01 -0.04 -0.08 -0.12 0.04 0.05 0.07 3 6 -0.10 0.18 -0.04 -0.03 -0.06 0.24 -0.03 0.04 -0.05 4 1 -0.12 0.25 -0.11 -0.04 -0.08 0.42 -0.04 0.08 -0.21 5 1 -0.17 0.12 -0.03 0.03 0.18 0.29 -0.16 -0.06 -0.03 6 1 -0.08 0.16 -0.01 -0.09 -0.26 0.29 0.06 0.09 -0.01 7 6 -0.01 -0.15 -0.01 -0.04 -0.04 -0.05 -0.01 -0.08 0.00 8 1 0.00 -0.26 0.01 -0.11 -0.01 -0.05 -0.04 -0.03 -0.00 9 1 0.02 -0.14 -0.11 -0.00 -0.05 -0.03 -0.00 -0.08 0.03 10 1 -0.03 -0.14 0.07 -0.03 -0.07 -0.11 -0.00 -0.09 -0.04 11 8 0.03 0.05 -0.01 0.01 -0.01 0.03 -0.02 -0.09 -0.02 12 1 0.15 0.02 -0.14 0.03 -0.02 -0.03 0.07 -0.11 0.11 13 1 -0.01 0.19 -0.00 0.05 0.11 -0.16 -0.06 -0.00 0.04 14 8 -0.01 -0.09 0.03 0.07 0.04 -0.12 -0.09 0.19 -0.14 15 6 0.01 -0.08 -0.01 0.08 0.06 -0.09 -0.22 -0.02 -0.11 16 1 -0.02 -0.15 0.02 0.09 0.13 -0.12 -0.27 -0.26 -0.01 17 1 0.03 -0.09 -0.12 0.08 0.06 0.00 -0.40 0.00 -0.31 18 1 0.02 0.02 0.01 0.06 -0.01 -0.11 -0.10 0.01 -0.02 19 6 -0.14 0.00 0.10 -0.02 -0.02 0.03 0.00 -0.08 0.01 20 1 -0.20 -0.07 0.12 -0.13 -0.02 -0.01 -0.06 -0.07 -0.02 21 1 -0.15 -0.00 0.11 0.07 -0.05 -0.05 0.05 -0.12 -0.03 22 1 -0.15 0.09 0.13 0.00 0.00 0.14 0.02 -0.08 0.07 23 8 0.22 -0.01 -0.19 0.04 -0.02 -0.06 0.08 -0.12 0.14 24 1 0.30 -0.08 -0.20 0.06 -0.06 -0.07 0.00 -0.06 0.14 25 1 0.10 -0.07 -0.01 -0.01 0.06 0.05 0.16 0.06 0.07 26 8 0.00 -0.08 0.12 -0.04 0.13 0.13 0.22 0.17 0.06 27 1 -0.11 -0.05 0.11 -0.30 0.03 0.22 0.07 0.11 0.11 28 1 -0.02 -0.08 0.07 0.05 0.06 -0.06 0.08 0.17 -0.05 4 5 6 A A A Frequencies -- 68.2908 78.7475 86.8855 Red. masses -- 3.5195 4.6556 2.9808 Frc consts -- 0.0097 0.0170 0.0133 IR Inten -- 3.5698 1.8455 6.7480 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.12 -0.06 0.00 -0.04 0.08 0.02 0.06 2 8 -0.16 -0.03 -0.02 -0.09 0.05 0.26 0.00 -0.04 0.08 3 6 -0.13 -0.04 -0.10 -0.09 0.04 0.12 -0.06 -0.05 -0.12 4 1 -0.10 -0.07 -0.26 -0.09 0.05 0.13 -0.07 -0.00 -0.33 5 1 -0.25 -0.07 -0.05 -0.04 -0.05 0.06 -0.22 -0.20 -0.10 6 1 0.00 0.03 -0.03 -0.13 0.12 0.05 0.04 0.04 -0.08 7 6 0.01 0.01 -0.09 -0.11 -0.01 -0.14 0.02 0.05 -0.02 8 1 0.08 -0.08 -0.08 -0.12 -0.16 -0.11 -0.04 0.08 -0.02 9 1 -0.05 0.03 -0.15 -0.17 0.02 -0.27 0.02 0.05 -0.01 10 1 0.02 0.07 0.00 -0.07 0.09 -0.07 0.05 0.05 -0.09 11 8 -0.01 -0.03 -0.12 -0.01 0.01 0.07 0.12 -0.00 0.18 12 1 0.05 -0.03 -0.00 -0.01 0.00 0.05 0.04 0.02 0.02 13 1 -0.32 -0.09 -0.09 -0.05 -0.02 0.32 -0.14 -0.13 0.03 14 8 0.03 0.02 0.07 0.15 -0.05 -0.16 -0.07 -0.04 -0.11 15 6 0.07 0.11 0.19 0.13 -0.05 0.06 -0.04 0.02 0.01 16 1 0.04 0.28 0.15 0.03 0.06 0.09 -0.12 0.09 0.04 17 1 0.13 0.11 0.34 0.10 -0.03 0.18 0.00 0.02 0.05 18 1 0.07 0.02 0.18 0.22 -0.16 0.12 0.01 0.01 0.05 19 6 0.05 -0.01 -0.09 -0.06 0.00 -0.05 0.08 -0.00 -0.06 20 1 0.21 -0.05 -0.00 -0.21 0.02 -0.11 -0.23 0.12 -0.25 21 1 -0.05 0.08 0.03 0.07 -0.04 -0.16 0.32 -0.18 -0.31 22 1 0.03 -0.06 -0.22 -0.03 0.02 0.11 0.14 0.01 0.22 23 8 0.08 -0.05 0.06 -0.01 0.00 0.03 0.01 0.04 -0.08 24 1 0.06 0.03 0.09 -0.10 0.04 0.03 0.02 -0.05 -0.11 25 1 0.07 -0.01 0.09 0.07 -0.01 -0.11 -0.03 0.04 0.01 26 8 0.05 0.03 0.15 0.12 -0.01 -0.17 -0.09 0.02 0.08 27 1 -0.11 -0.02 0.20 0.12 -0.06 -0.13 -0.22 -0.05 0.13 28 1 -0.00 0.02 0.06 0.17 -0.06 -0.19 -0.10 -0.03 -0.06 7 8 9 A A A Frequencies -- 88.4389 100.1389 118.8733 Red. masses -- 4.2602 2.7052 2.6326 Frc consts -- 0.0196 0.0160 0.0219 IR Inten -- 6.7804 4.9698 8.9935 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.00 -0.02 -0.03 -0.04 0.01 -0.05 -0.00 0.02 2 8 0.27 -0.05 0.11 0.03 0.04 -0.11 -0.11 0.03 0.03 3 6 0.01 -0.07 -0.11 0.10 0.05 0.01 0.23 0.03 -0.04 4 1 -0.05 0.12 -0.36 0.10 0.01 0.18 0.35 -0.22 -0.18 5 1 -0.21 -0.29 -0.09 0.22 0.15 -0.01 0.19 0.10 0.01 6 1 0.09 -0.04 -0.07 0.01 0.00 -0.03 0.43 0.22 0.02 7 6 -0.02 -0.05 0.08 -0.00 -0.07 0.03 -0.03 0.05 0.10 8 1 0.04 -0.01 0.06 0.01 -0.03 0.03 0.01 0.11 0.08 9 1 0.02 -0.07 0.13 0.04 -0.08 0.07 -0.02 0.04 0.16 10 1 -0.07 -0.11 0.12 -0.02 -0.10 0.03 -0.04 0.03 0.09 11 8 -0.09 0.04 -0.10 0.02 -0.01 0.06 -0.08 -0.04 0.05 12 1 -0.05 0.02 0.00 0.04 -0.03 0.08 -0.03 -0.04 -0.01 13 1 0.18 -0.09 0.07 0.17 0.10 -0.05 -0.36 -0.12 -0.05 14 8 0.08 -0.03 -0.10 -0.10 -0.02 -0.07 0.06 -0.01 -0.03 15 6 0.14 0.08 -0.03 -0.02 0.16 0.14 0.03 -0.05 0.01 16 1 0.09 0.18 -0.03 -0.10 0.43 0.10 0.00 -0.07 0.04 17 1 0.23 0.06 0.02 0.11 0.15 0.36 -0.01 -0.04 0.00 18 1 0.15 0.09 -0.02 0.00 0.06 0.14 0.06 -0.07 0.04 19 6 -0.18 0.01 -0.02 -0.11 -0.04 -0.09 -0.04 -0.02 -0.07 20 1 -0.14 -0.01 0.01 -0.29 0.03 -0.20 0.08 0.03 -0.06 21 1 -0.24 0.00 0.03 -0.01 -0.18 -0.22 -0.13 -0.03 -0.01 22 1 -0.20 0.06 -0.08 -0.10 0.03 0.04 -0.07 -0.06 -0.21 23 8 -0.06 0.02 0.06 0.04 -0.02 0.06 0.01 -0.05 -0.10 24 1 -0.00 0.05 0.08 0.01 -0.03 0.05 -0.01 -0.13 -0.12 25 1 -0.07 0.03 0.09 0.05 -0.01 -0.01 0.01 0.01 -0.02 26 8 -0.07 0.05 0.10 0.05 -0.07 -0.04 -0.00 0.07 0.04 27 1 -0.19 -0.04 0.17 0.12 -0.09 -0.03 -0.18 0.02 0.09 28 1 0.01 -0.01 -0.05 -0.16 -0.00 -0.08 0.08 -0.02 -0.03 10 11 12 A A A Frequencies -- 122.2755 125.0361 135.9329 Red. masses -- 2.4831 2.7972 1.8304 Frc consts -- 0.0219 0.0258 0.0199 IR Inten -- 7.2821 25.3505 6.7497 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.04 -0.05 0.00 -0.01 0.03 -0.02 -0.02 2 8 -0.03 -0.01 -0.03 0.10 -0.01 0.05 -0.03 -0.00 0.01 3 6 -0.18 -0.01 0.02 -0.05 -0.01 0.05 0.05 -0.00 -0.03 4 1 -0.23 0.10 0.10 -0.08 0.09 -0.08 0.05 -0.05 0.10 5 1 -0.15 -0.02 -0.00 -0.21 -0.05 0.11 0.20 -0.01 -0.11 6 1 -0.27 -0.10 -0.01 0.02 -0.07 0.13 -0.05 0.04 -0.13 7 6 0.12 0.01 0.20 -0.10 0.08 -0.05 0.01 -0.09 -0.09 8 1 0.18 0.18 0.16 -0.14 0.12 -0.05 0.02 -0.25 -0.06 9 1 0.18 -0.02 0.37 -0.11 0.08 -0.01 -0.00 -0.07 -0.23 10 1 0.05 -0.10 0.17 -0.07 0.08 -0.12 0.02 -0.03 -0.01 11 8 0.02 -0.01 0.03 -0.03 -0.05 0.14 0.12 0.02 0.09 12 1 0.02 -0.00 0.01 0.02 -0.04 0.05 0.04 0.01 0.05 13 1 0.10 0.07 0.01 -0.01 0.03 -0.04 0.11 -0.04 0.11 14 8 0.05 0.01 -0.05 -0.04 0.03 0.13 -0.01 0.01 -0.02 15 6 0.01 -0.05 0.04 0.02 0.09 -0.10 -0.01 0.00 -0.02 16 1 -0.06 -0.10 0.10 0.21 0.18 -0.24 -0.06 -0.07 0.03 17 1 -0.06 -0.04 -0.00 0.09 0.08 0.03 -0.01 -0.00 -0.12 18 1 0.09 -0.07 0.10 -0.18 0.06 -0.25 0.03 0.07 0.03 19 6 -0.05 -0.01 -0.12 -0.00 -0.02 -0.13 -0.06 -0.01 -0.02 20 1 0.17 0.04 -0.08 0.32 0.00 -0.03 0.32 -0.12 0.19 21 1 -0.26 -0.07 0.02 -0.24 0.04 0.07 -0.43 0.09 0.30 22 1 -0.11 -0.02 -0.40 -0.06 -0.11 -0.43 -0.16 0.01 -0.43 23 8 -0.00 0.01 -0.04 0.08 -0.06 -0.07 -0.04 0.05 0.05 24 1 0.05 -0.08 -0.07 -0.02 -0.12 -0.10 -0.04 0.04 0.04 25 1 -0.01 0.05 -0.02 0.09 -0.02 -0.06 -0.04 0.04 0.01 26 8 0.02 0.05 -0.06 0.05 -0.04 -0.01 -0.05 0.04 0.02 27 1 0.09 0.06 -0.07 0.07 0.02 -0.06 -0.08 0.02 0.04 28 1 0.09 0.00 -0.04 -0.10 0.03 0.07 -0.01 0.01 -0.01 13 14 15 A A A Frequencies -- 141.9348 145.8617 152.6476 Red. masses -- 1.2894 2.9285 2.4814 Frc consts -- 0.0153 0.0367 0.0341 IR Inten -- 36.4399 17.7177 21.4377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.00 -0.04 0.02 -0.02 -0.00 -0.03 -0.05 2 8 -0.01 -0.01 0.00 0.17 -0.00 -0.12 -0.01 0.00 0.01 3 6 0.00 -0.01 -0.06 0.01 0.01 0.01 0.01 -0.00 -0.02 4 1 -0.04 0.01 0.32 -0.03 0.11 -0.11 0.01 -0.01 0.02 5 1 0.37 -0.06 -0.25 -0.17 0.04 0.11 0.06 -0.01 -0.04 6 1 -0.31 0.00 -0.30 0.08 -0.13 0.13 -0.02 0.02 -0.05 7 6 -0.05 0.05 -0.01 -0.08 0.04 -0.09 0.02 -0.08 -0.03 8 1 -0.08 0.11 -0.02 -0.06 -0.11 -0.07 0.05 -0.09 -0.03 9 1 -0.04 0.04 0.04 -0.16 0.07 -0.22 0.05 -0.09 -0.03 10 1 -0.04 0.03 -0.07 -0.04 0.14 -0.02 0.00 -0.10 -0.01 11 8 -0.05 -0.02 0.01 -0.02 -0.00 0.06 0.06 0.00 0.01 12 1 -0.01 -0.02 -0.01 -0.04 0.00 -0.00 0.01 -0.01 0.01 13 1 0.48 -0.02 0.30 0.07 0.12 -0.23 0.03 -0.01 0.04 14 8 0.02 0.01 0.01 0.04 0.01 0.01 0.06 0.06 0.21 15 6 0.01 0.00 0.02 -0.08 -0.15 0.22 0.02 -0.05 -0.02 16 1 -0.07 -0.12 0.11 -0.19 -0.24 0.32 0.21 -0.12 -0.12 17 1 0.02 -0.01 -0.15 -0.24 -0.12 0.16 -0.07 -0.03 0.01 18 1 0.09 0.13 0.10 0.09 -0.23 0.33 -0.12 -0.10 -0.13 19 6 0.02 0.00 -0.02 0.01 0.01 -0.01 -0.11 -0.03 -0.13 20 1 -0.00 0.03 -0.04 0.07 0.00 0.01 -0.50 0.06 -0.33 21 1 0.08 0.01 -0.05 -0.02 0.06 0.02 0.17 -0.24 -0.41 22 1 0.04 -0.04 0.03 0.01 -0.02 -0.05 -0.04 0.07 0.21 23 8 0.04 -0.04 -0.03 -0.03 -0.00 -0.04 -0.05 0.02 0.01 24 1 0.04 -0.06 -0.04 -0.10 -0.00 -0.05 -0.02 0.01 0.01 25 1 0.01 -0.01 0.03 0.01 0.00 -0.04 -0.04 0.05 0.01 26 8 0.00 0.01 0.05 0.01 0.07 -0.01 -0.01 0.10 0.00 27 1 0.03 0.07 0.01 -0.16 0.01 0.04 0.02 0.15 -0.04 28 1 0.02 0.01 0.06 0.15 -0.02 -0.01 0.08 0.03 0.14 16 17 18 A A A Frequencies -- 168.0310 207.3432 222.9746 Red. masses -- 1.1196 4.7172 1.1392 Frc consts -- 0.0186 0.1195 0.0334 IR Inten -- 8.4013 28.9024 10.0650 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.06 -0.13 -0.00 0.01 -0.01 -0.01 2 8 0.00 0.02 0.01 0.00 0.00 -0.00 -0.00 0.01 0.01 3 6 0.00 0.01 -0.03 0.02 0.00 0.00 0.01 0.01 -0.00 4 1 -0.02 0.03 0.09 0.03 -0.01 -0.01 0.02 -0.00 -0.08 5 1 0.12 -0.02 -0.10 0.01 0.01 0.01 -0.05 0.01 0.03 6 1 -0.11 0.03 -0.12 0.03 0.01 0.01 0.07 0.03 0.03 7 6 0.00 0.01 0.01 -0.08 -0.05 0.01 -0.01 -0.01 -0.06 8 1 -0.01 0.02 0.01 -0.14 0.13 -0.02 -0.30 0.49 -0.11 9 1 0.01 0.00 0.02 -0.07 -0.07 0.17 0.23 -0.11 0.33 10 1 0.01 -0.00 -0.01 -0.06 -0.10 -0.13 -0.06 -0.31 -0.47 11 8 -0.00 0.00 -0.01 -0.09 -0.16 -0.02 0.03 0.02 -0.01 12 1 -0.00 0.01 -0.01 0.03 0.42 -0.02 0.02 -0.04 0.00 13 1 0.13 0.00 0.09 0.00 0.00 0.00 -0.03 0.00 0.00 14 8 -0.00 -0.01 -0.02 -0.01 -0.03 -0.00 0.02 0.01 -0.00 15 6 -0.03 -0.06 -0.01 0.00 -0.01 0.01 -0.00 -0.01 0.04 16 1 0.22 0.29 -0.28 -0.02 -0.00 0.03 -0.01 0.00 0.04 17 1 -0.11 0.00 0.53 0.02 -0.01 0.00 -0.03 -0.00 0.07 18 1 -0.23 -0.49 -0.22 0.01 0.01 0.02 0.01 -0.05 0.04 19 6 0.02 0.00 0.03 0.07 -0.17 -0.02 -0.02 0.01 0.02 20 1 0.07 -0.01 0.06 0.16 -0.12 -0.01 0.02 -0.03 0.06 21 1 -0.02 0.03 0.07 0.08 -0.11 -0.00 -0.05 0.04 0.06 22 1 0.01 -0.01 -0.02 0.09 -0.29 -0.05 -0.03 0.03 -0.01 23 8 0.00 0.00 -0.00 0.04 0.40 -0.02 -0.01 -0.03 0.01 24 1 0.01 0.01 0.00 0.22 0.30 -0.03 0.16 -0.11 0.01 25 1 -0.00 0.02 0.01 0.08 0.18 0.11 -0.07 0.02 0.07 26 8 0.01 0.03 0.01 0.04 0.02 0.03 -0.03 -0.00 0.00 27 1 -0.11 -0.08 0.09 0.31 0.06 -0.01 0.20 0.11 -0.09 28 1 0.03 -0.03 -0.08 -0.03 -0.03 0.01 0.03 0.01 0.03 19 20 21 A A A Frequencies -- 245.6957 265.3160 294.6878 Red. masses -- 1.4577 2.8844 4.6734 Frc consts -- 0.0518 0.1196 0.2391 IR Inten -- 97.8063 22.5639 41.9679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 2 8 0.01 -0.00 0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 3 6 0.01 -0.00 0.00 0.01 0.00 -0.01 0.01 -0.00 -0.00 4 1 0.01 -0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 0.02 5 1 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.01 6 1 -0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.01 7 6 -0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.01 8 1 0.10 -0.20 0.03 -0.03 0.06 0.01 -0.00 -0.01 0.01 9 1 -0.09 0.03 -0.15 0.02 -0.02 0.07 -0.03 0.01 -0.00 10 1 0.01 0.12 0.17 -0.02 -0.05 -0.03 -0.01 0.02 0.03 11 8 -0.01 -0.01 0.01 -0.02 -0.02 0.01 -0.03 -0.01 -0.01 12 1 0.01 -0.01 -0.00 0.06 0.07 0.02 0.16 0.01 0.08 13 1 -0.10 -0.01 -0.06 0.02 -0.00 0.02 -0.09 -0.01 -0.06 14 8 0.05 0.08 -0.06 0.10 0.20 0.01 -0.06 -0.16 0.01 15 6 -0.01 -0.01 -0.00 -0.02 0.01 0.01 0.02 -0.04 0.01 16 1 0.03 0.04 -0.05 0.01 -0.13 0.03 -0.01 0.02 0.00 17 1 -0.10 0.02 0.12 -0.19 0.04 -0.04 0.13 -0.06 0.00 18 1 -0.01 -0.16 -0.03 0.02 -0.07 0.03 -0.00 0.03 0.00 19 6 0.00 -0.00 -0.02 0.01 -0.03 -0.03 0.03 -0.01 0.01 20 1 -0.00 0.01 -0.03 0.01 0.01 -0.05 0.05 -0.01 0.01 21 1 0.00 -0.01 -0.02 0.03 -0.04 -0.05 0.04 0.01 0.01 22 1 0.00 -0.01 -0.02 0.02 -0.06 -0.03 0.03 -0.05 0.01 23 8 0.02 -0.01 -0.00 0.13 0.02 0.07 0.27 -0.05 0.14 24 1 0.08 -0.04 -0.00 0.14 0.10 0.10 -0.10 0.23 0.18 25 1 -0.06 0.01 0.09 -0.13 -0.11 -0.11 -0.16 0.17 -0.25 26 8 -0.09 -0.07 0.07 -0.16 -0.13 -0.08 -0.20 0.22 -0.15 27 1 0.61 0.46 -0.35 -0.56 -0.50 0.21 -0.04 0.52 -0.38 28 1 0.09 0.10 0.12 0.20 0.14 -0.18 -0.17 -0.13 0.06 22 23 24 A A A Frequencies -- 329.5547 337.4811 412.4042 Red. masses -- 1.0665 1.0953 2.1265 Frc consts -- 0.0682 0.0735 0.2131 IR Inten -- 78.4916 219.0229 7.2563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.08 -0.08 -0.04 2 8 -0.05 -0.00 -0.02 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 3 6 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 1 0.06 -0.06 -0.31 0.02 -0.02 -0.12 0.00 -0.01 -0.01 5 1 -0.28 0.05 0.15 -0.11 0.02 0.06 -0.01 0.00 0.01 6 1 0.28 0.01 0.20 0.11 0.00 0.08 0.01 -0.00 0.01 7 6 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.02 0.19 -0.02 8 1 0.00 -0.00 0.00 0.06 -0.13 0.01 0.12 0.23 -0.04 9 1 -0.00 0.00 0.00 -0.02 0.00 -0.10 -0.30 0.24 0.05 10 1 0.00 -0.00 0.00 -0.01 0.05 0.10 0.18 0.44 -0.02 11 8 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.06 -0.10 -0.03 12 1 0.01 0.00 -0.00 -0.01 -0.01 0.02 0.02 0.00 -0.03 13 1 0.63 0.04 0.37 0.23 0.01 0.13 0.04 -0.00 0.02 14 8 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.00 17 1 -0.01 0.00 0.03 0.02 -0.00 -0.01 -0.00 0.00 -0.01 18 1 -0.01 -0.03 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 19 6 -0.00 -0.00 -0.00 0.02 0.01 -0.01 -0.14 -0.05 0.07 20 1 -0.00 -0.00 -0.00 0.04 0.02 -0.01 -0.32 -0.25 0.14 21 1 -0.00 -0.01 -0.00 0.04 0.03 -0.01 -0.24 -0.13 0.12 22 1 -0.00 0.00 -0.00 0.03 -0.03 0.00 -0.20 0.29 0.11 23 8 0.01 0.00 -0.00 -0.02 -0.00 0.02 0.02 0.00 -0.00 24 1 -0.29 0.15 0.00 0.77 -0.39 0.01 0.14 -0.02 0.01 25 1 0.06 -0.01 -0.08 -0.16 0.02 0.16 -0.05 0.06 0.09 26 8 -0.01 -0.01 0.01 -0.01 0.04 -0.04 -0.01 0.01 -0.01 27 1 0.00 0.10 -0.07 0.07 -0.11 0.06 0.08 -0.09 0.05 28 1 0.00 0.01 0.02 -0.02 -0.02 -0.03 0.00 -0.00 -0.03 25 26 27 A A A Frequencies -- 458.2026 466.8270 498.3352 Red. masses -- 1.1285 1.1123 1.6829 Frc consts -- 0.1396 0.1428 0.2462 IR Inten -- 45.0083 44.5301 30.2411 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.07 -0.03 0.00 -0.05 0.10 0.01 0.19 2 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 5 1 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 6 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.00 -0.01 8 1 -0.13 -0.05 0.02 0.10 -0.01 -0.01 -0.38 -0.16 0.06 9 1 -0.03 0.01 -0.06 0.02 -0.02 0.05 -0.07 0.04 -0.24 10 1 0.02 0.03 -0.06 -0.04 -0.04 0.08 0.12 0.09 -0.22 11 8 0.00 0.02 -0.00 0.00 0.01 0.02 -0.03 0.02 -0.10 12 1 0.03 -0.00 -0.59 0.10 -0.07 0.07 0.01 -0.02 0.30 13 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 14 8 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.01 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 16 1 -0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 17 1 0.01 0.00 -0.00 -0.00 -0.01 -0.02 0.01 -0.00 -0.00 18 1 0.00 0.01 0.00 -0.00 0.01 0.00 0.01 0.01 0.01 19 6 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.01 -0.01 20 1 0.03 0.09 -0.07 0.02 -0.04 0.04 0.01 0.22 -0.16 21 1 -0.04 -0.14 -0.02 0.06 0.12 0.00 -0.14 -0.38 -0.04 22 1 -0.02 -0.03 -0.10 0.03 -0.03 0.07 -0.07 0.05 -0.24 23 8 -0.01 -0.05 -0.02 0.02 -0.02 -0.02 0.02 0.01 0.00 24 1 0.21 0.61 0.24 -0.29 0.03 -0.05 -0.18 -0.30 -0.13 25 1 -0.14 -0.02 0.18 -0.09 0.44 0.35 0.02 0.19 0.06 26 8 0.01 0.01 -0.01 -0.04 0.02 -0.01 -0.02 0.01 -0.01 27 1 0.12 -0.10 0.06 0.47 -0.43 0.27 0.14 -0.14 0.09 28 1 0.00 -0.01 -0.01 -0.01 -0.03 -0.18 -0.00 -0.01 -0.04 28 29 30 A A A Frequencies -- 572.8895 778.7724 821.9664 Red. masses -- 3.4820 1.0720 2.3683 Frc consts -- 0.6733 0.3830 0.9428 IR Inten -- 43.4964 302.0575 10.3423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.10 -0.01 0.00 -0.01 0.00 0.07 -0.07 -0.03 2 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 1 0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 5 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 -0.17 0.04 0.09 -0.01 0.01 0.02 -0.15 -0.07 0.14 8 1 -0.03 0.14 0.06 -0.07 -0.02 0.03 -0.45 -0.13 0.19 9 1 -0.48 0.07 0.23 0.01 0.01 -0.04 -0.35 -0.03 0.05 10 1 -0.03 0.26 0.10 0.00 0.01 -0.02 -0.03 0.02 -0.06 11 8 0.19 0.23 -0.08 -0.01 -0.02 -0.00 0.09 -0.08 -0.04 12 1 0.12 -0.09 0.07 0.59 -0.30 -0.09 -0.00 0.01 0.03 13 1 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 8 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 15 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 -0.00 -0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 -0.00 17 1 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.01 18 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 19 6 0.02 -0.19 0.00 0.00 0.03 -0.01 0.03 0.18 -0.09 20 1 0.19 -0.06 -0.03 -0.00 -0.00 0.01 0.00 -0.05 0.07 21 1 0.15 -0.05 -0.04 0.01 0.07 -0.00 0.07 0.48 -0.01 22 1 0.09 -0.54 0.02 0.01 0.05 0.02 0.04 0.37 0.10 23 8 -0.01 -0.02 0.00 -0.04 0.00 0.01 0.01 0.01 -0.00 24 1 -0.01 -0.13 -0.04 0.18 0.03 0.05 -0.04 0.00 -0.02 25 1 0.04 0.00 -0.05 0.42 0.37 -0.33 -0.15 -0.13 0.12 26 8 0.00 -0.01 0.00 -0.02 -0.02 0.02 0.01 0.01 -0.01 27 1 -0.03 0.03 -0.02 -0.03 0.06 -0.04 -0.01 -0.03 0.02 28 1 0.00 0.00 -0.01 -0.04 -0.04 -0.25 0.01 0.04 0.22 31 32 33 A A A Frequencies -- 837.6196 884.6300 932.8508 Red. masses -- 1.0517 1.3571 1.4168 Frc consts -- 0.4347 0.6257 0.7264 IR Inten -- 202.9889 8.6920 19.2513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.02 0.02 0.02 -0.03 -0.06 0.05 2 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 0.01 -0.02 0.11 0.03 0.04 0.08 -0.07 -0.05 8 1 0.06 0.01 -0.02 -0.39 -0.13 0.12 0.14 0.20 -0.10 9 1 0.07 -0.00 0.01 0.09 0.08 -0.30 -0.34 -0.02 0.15 10 1 -0.04 -0.01 0.05 0.28 0.09 -0.32 0.34 0.29 -0.12 11 8 -0.02 0.00 0.00 -0.03 0.03 0.01 -0.01 -0.02 0.00 12 1 0.44 -0.21 0.02 0.08 -0.04 0.01 -0.13 0.06 -0.02 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 8 0.00 -0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 -0.02 0.02 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 17 1 -0.03 0.01 0.04 0.00 -0.00 0.00 -0.02 0.00 0.01 18 1 0.02 -0.04 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 19 6 0.00 -0.01 0.01 -0.06 -0.07 -0.07 -0.08 0.10 0.02 20 1 -0.01 0.01 -0.01 0.04 -0.35 0.16 0.23 0.41 -0.08 21 1 -0.01 -0.07 0.00 0.11 0.42 -0.01 0.16 0.21 -0.12 22 1 -0.01 -0.02 -0.02 0.04 -0.24 0.24 0.01 -0.35 -0.00 23 8 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 24 1 -0.05 -0.01 -0.02 -0.02 0.01 -0.01 0.05 0.01 0.02 25 1 -0.08 -0.01 0.08 -0.09 -0.09 0.07 0.12 0.14 -0.09 26 8 0.00 0.00 -0.03 0.00 0.00 -0.00 -0.01 -0.00 -0.00 27 1 -0.06 -0.14 0.08 -0.00 0.00 -0.00 0.01 -0.05 0.03 28 1 -0.01 0.16 0.81 0.01 0.00 0.01 -0.03 0.04 0.15 34 35 36 A A A Frequencies -- 937.9920 1079.2828 1085.9467 Red. masses -- 1.0686 1.3556 1.5489 Frc consts -- 0.5539 0.9304 1.0762 IR Inten -- 148.8726 128.1637 3.5972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 -0.01 0.00 -0.01 -0.04 0.02 0.00 2 8 0.00 -0.00 -0.00 0.00 -0.11 0.01 0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.04 0.09 0.06 0.01 0.01 -0.01 4 1 -0.00 0.00 0.00 0.10 -0.19 -0.23 -0.01 0.03 0.03 5 1 -0.00 0.00 0.00 0.17 -0.25 -0.16 -0.03 0.04 0.02 6 1 0.00 -0.00 0.00 0.03 0.58 -0.12 -0.01 -0.06 0.01 7 6 0.01 -0.01 -0.02 0.00 -0.01 0.00 0.05 -0.12 -0.01 8 1 0.10 0.07 -0.04 -0.01 0.01 0.00 0.04 0.24 -0.07 9 1 -0.03 -0.00 0.02 -0.03 -0.00 -0.00 -0.45 -0.05 0.16 10 1 0.04 0.06 0.00 0.03 0.02 -0.02 0.35 0.28 -0.12 11 8 -0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.07 0.07 0.03 12 1 0.49 -0.22 0.07 0.01 -0.00 0.00 0.07 -0.03 0.00 13 1 0.00 -0.00 0.00 0.13 0.57 -0.25 -0.01 -0.08 0.03 14 8 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 1 0.00 0.02 -0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.00 17 1 0.05 -0.01 -0.02 -0.01 0.01 -0.01 0.01 -0.00 0.00 18 1 -0.02 0.05 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 19 6 -0.01 0.03 0.02 0.01 -0.00 0.00 0.11 -0.03 -0.05 20 1 0.05 0.18 -0.05 -0.02 -0.01 -0.01 -0.20 -0.30 0.03 21 1 0.03 -0.02 -0.03 -0.01 -0.03 0.01 -0.17 -0.13 0.13 22 1 -0.01 -0.06 -0.04 -0.00 0.04 -0.01 0.02 0.48 -0.02 23 8 0.00 0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 1 -0.13 -0.03 -0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 1 -0.39 -0.44 0.28 -0.00 -0.00 0.00 -0.01 -0.01 0.01 26 8 0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 1 -0.05 0.13 -0.08 -0.01 -0.00 0.00 -0.00 0.00 -0.00 28 1 0.09 -0.10 -0.36 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 37 38 39 A A A Frequencies -- 1103.2945 1120.5457 1134.3242 Red. masses -- 2.0513 3.0744 5.2943 Frc consts -- 1.4712 2.2744 4.0136 IR Inten -- 44.7987 39.4295 123.4404 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.21 0.01 0.00 0.01 0.03 -0.00 0.07 2 8 -0.00 0.00 -0.00 0.00 -0.25 0.02 -0.00 -0.03 0.01 3 6 -0.00 -0.01 0.01 0.02 0.31 -0.07 0.00 0.04 -0.01 4 1 0.01 -0.03 -0.02 -0.06 0.40 0.15 -0.01 0.06 0.03 5 1 0.02 -0.04 -0.01 -0.13 0.52 0.09 -0.02 0.08 0.01 6 1 0.00 0.05 -0.01 -0.03 -0.13 0.10 -0.00 -0.03 0.02 7 6 -0.06 -0.01 -0.11 -0.01 0.01 -0.00 -0.02 -0.00 -0.04 8 1 0.42 0.11 -0.18 0.02 -0.02 -0.00 0.16 0.03 -0.06 9 1 0.06 -0.08 0.28 0.06 -0.00 0.00 0.04 -0.03 0.08 10 1 -0.21 0.01 0.31 -0.05 -0.03 0.03 -0.07 0.00 0.09 11 8 -0.02 0.01 -0.04 0.01 -0.01 -0.01 -0.01 0.00 -0.01 12 1 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.03 -0.01 0.00 13 1 0.01 0.07 -0.02 -0.04 -0.54 0.12 -0.00 -0.07 0.02 14 8 -0.04 0.03 0.00 -0.03 0.02 -0.00 0.32 -0.21 0.04 15 6 0.04 -0.04 0.00 0.03 -0.02 0.00 -0.33 0.25 -0.04 16 1 0.01 0.02 -0.00 0.01 -0.00 0.00 -0.22 0.00 0.01 17 1 0.07 -0.04 0.01 0.03 -0.02 0.01 -0.54 0.28 -0.05 18 1 0.03 0.00 0.00 0.02 -0.00 -0.00 -0.27 0.03 -0.04 19 6 -0.03 -0.02 -0.12 -0.01 -0.00 -0.00 -0.01 -0.00 -0.04 20 1 0.08 -0.37 0.16 0.02 0.01 0.00 0.04 -0.13 0.06 21 1 0.01 0.43 0.01 0.02 0.03 -0.01 0.00 0.13 -0.00 22 1 0.06 0.03 0.29 -0.00 -0.05 0.01 0.02 0.01 0.11 23 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 24 1 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 25 1 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.04 -0.04 0.03 26 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 27 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.03 -0.01 28 1 0.02 0.01 -0.04 0.01 0.01 0.01 -0.15 -0.13 -0.05 40 41 42 A A A Frequencies -- 1156.1355 1192.0262 1200.6424 Red. masses -- 1.2042 1.2757 1.2878 Frc consts -- 0.9483 1.0680 1.0938 IR Inten -- 6.4836 1.3054 2.6535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 8 0.00 -0.00 0.00 -0.05 -0.01 -0.03 -0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.12 0.01 0.07 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 -0.14 0.66 -0.18 -0.00 0.02 -0.01 5 1 0.00 0.00 -0.00 -0.20 -0.60 0.00 -0.01 -0.01 0.00 6 1 0.00 0.01 0.00 -0.24 -0.07 -0.16 -0.01 -0.00 -0.00 7 6 -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 0.01 -0.00 -0.00 9 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 1 0.00 0.02 -0.01 -0.00 -0.01 0.00 0.00 0.01 -0.00 14 8 0.04 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.06 15 6 -0.11 -0.07 0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.14 16 1 -0.15 0.40 -0.12 -0.02 0.01 0.00 0.63 -0.27 -0.16 17 1 0.58 -0.21 0.02 0.01 -0.00 0.01 0.02 -0.03 -0.32 18 1 -0.17 0.40 0.02 0.01 0.00 0.01 -0.53 0.19 -0.23 19 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 21 1 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 -0.00 0.00 0.00 0.00 0.00 23 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.05 0.05 -0.05 0.00 0.00 -0.00 0.00 0.01 -0.00 26 8 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 27 1 0.01 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 28 1 0.44 -0.06 0.07 0.00 -0.00 -0.00 0.03 0.00 0.03 43 44 45 A A A Frequencies -- 1267.5809 1365.0147 1366.9808 Red. masses -- 1.8966 1.2880 1.3043 Frc consts -- 1.7954 1.4140 1.4360 IR Inten -- 52.2303 81.8944 2.2297 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.19 -0.08 0.02 0.03 -0.01 -0.03 -0.03 0.01 2 8 0.00 0.00 -0.00 -0.03 -0.02 0.05 -0.03 -0.02 0.05 3 6 -0.00 -0.00 -0.00 0.04 -0.02 -0.07 0.05 -0.02 -0.08 4 1 0.00 -0.01 0.01 -0.03 0.10 0.20 -0.03 0.11 0.23 5 1 -0.00 0.00 0.00 -0.17 0.12 0.08 -0.20 0.13 0.09 6 1 0.00 0.01 -0.00 0.02 -0.22 0.00 0.03 -0.27 0.01 7 6 -0.02 -0.07 -0.00 0.05 0.00 -0.04 -0.03 0.00 0.03 8 1 -0.26 0.09 0.01 -0.29 -0.02 0.02 0.23 0.01 -0.01 9 1 -0.42 -0.04 0.23 -0.16 0.01 0.16 0.11 0.00 -0.13 10 1 -0.06 0.01 0.24 -0.10 -0.04 0.27 0.08 0.02 -0.22 11 8 -0.03 -0.03 0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 12 1 0.08 -0.04 0.01 0.02 -0.01 0.01 -0.01 0.01 -0.00 13 1 0.00 0.01 -0.00 0.05 0.48 -0.15 0.06 0.56 -0.17 14 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 0.01 -0.01 -0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 17 1 -0.02 0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.01 18 1 0.01 -0.01 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 19 6 -0.06 0.01 0.02 -0.01 -0.09 0.03 0.01 0.09 -0.02 20 1 0.06 -0.25 0.21 -0.08 0.26 -0.23 0.07 -0.23 0.21 21 1 -0.00 -0.33 -0.14 0.11 0.37 0.10 -0.11 -0.34 -0.08 22 1 0.05 -0.53 0.05 -0.10 0.18 -0.13 0.09 -0.16 0.12 23 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 25 1 -0.01 -0.01 0.02 -0.00 0.00 0.01 0.00 0.00 -0.00 26 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 27 1 -0.02 0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 28 1 0.00 -0.01 -0.04 -0.02 0.00 -0.01 0.00 0.00 0.01 46 47 48 A A A Frequencies -- 1399.5330 1432.2184 1433.8727 Red. masses -- 1.6717 1.0567 1.0487 Frc consts -- 1.9291 1.2770 1.2703 IR Inten -- 153.6612 44.6043 3.8072 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.11 -0.03 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 2 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 1 0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 5 1 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.02 0.01 6 1 0.00 -0.04 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 7 6 -0.12 -0.06 0.09 -0.00 0.02 -0.02 0.01 -0.03 0.02 8 1 0.55 0.22 -0.05 0.06 -0.34 0.04 -0.15 0.50 -0.06 9 1 0.09 -0.04 -0.34 -0.01 -0.03 0.32 0.05 0.03 -0.44 10 1 0.17 0.09 -0.43 0.05 0.01 -0.17 -0.07 0.02 0.31 11 8 -0.01 -0.02 0.00 -0.02 0.02 0.01 0.01 0.00 -0.00 12 1 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.00 13 1 0.00 0.04 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 16 1 -0.02 -0.00 0.02 -0.01 -0.04 0.02 0.03 -0.00 -0.02 17 1 -0.01 0.00 0.01 0.01 0.00 0.03 0.02 -0.01 -0.00 18 1 -0.02 0.00 -0.01 -0.01 -0.00 -0.01 0.03 -0.00 0.02 19 6 -0.03 -0.09 0.03 -0.04 -0.01 0.03 -0.04 -0.02 -0.00 20 1 -0.08 0.14 -0.14 0.28 -0.17 0.23 0.43 0.03 0.12 21 1 0.18 0.31 0.02 0.47 -0.09 -0.38 0.16 -0.14 -0.19 22 1 -0.11 0.03 -0.19 -0.17 0.32 -0.28 -0.06 0.32 0.14 23 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 1 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.01 26 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.01 28 1 0.00 0.00 0.01 0.03 -0.01 -0.00 -0.02 0.01 0.00 49 50 51 A A A Frequencies -- 1449.9593 1468.6507 1474.5647 Red. masses -- 1.0888 1.1353 1.0910 Frc consts -- 1.3487 1.4428 1.3977 IR Inten -- 13.4127 11.6596 39.2374 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.00 -0.01 0.01 -0.00 0.02 -0.03 2 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.01 4 1 0.01 -0.01 0.00 0.01 -0.01 0.02 -0.06 0.09 0.10 5 1 -0.02 0.00 0.01 -0.05 0.02 0.03 0.10 -0.13 -0.11 6 1 -0.01 0.01 -0.01 -0.02 0.04 -0.04 0.20 -0.04 0.17 7 6 0.01 0.02 0.01 0.02 0.01 0.00 -0.05 -0.03 -0.01 8 1 0.14 -0.24 0.04 0.02 0.08 -0.01 -0.18 -0.06 0.02 9 1 -0.23 0.04 0.13 -0.15 0.05 -0.11 0.50 -0.15 0.22 10 1 -0.04 -0.20 -0.26 -0.09 -0.15 0.02 0.25 0.51 0.15 11 8 -0.01 0.01 0.01 0.00 0.00 -0.00 0.01 -0.01 0.00 12 1 0.02 -0.01 0.01 -0.00 -0.00 0.01 -0.02 0.01 -0.03 13 1 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 14 8 -0.00 -0.00 -0.00 -0.04 -0.02 -0.00 -0.01 -0.01 0.00 15 6 0.01 0.01 -0.00 0.03 0.08 -0.03 0.00 0.03 -0.01 16 1 -0.02 -0.03 0.03 -0.16 -0.45 0.26 -0.04 -0.12 0.07 17 1 -0.00 0.01 0.02 0.09 0.08 0.29 0.05 0.02 0.04 18 1 -0.02 -0.01 -0.02 -0.18 -0.10 -0.20 -0.04 -0.09 -0.05 19 6 -0.03 -0.05 -0.03 0.00 0.01 0.00 -0.00 -0.02 -0.00 20 1 0.43 0.31 -0.10 -0.08 -0.04 0.01 0.10 0.11 -0.05 21 1 -0.24 -0.11 0.12 0.03 0.04 -0.00 -0.09 -0.04 0.06 22 1 0.06 0.21 0.55 -0.01 -0.03 -0.08 0.02 0.04 0.16 23 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.01 25 1 0.00 0.01 0.01 0.03 0.01 -0.05 0.01 0.00 -0.02 26 8 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 27 1 -0.01 0.01 -0.00 0.03 -0.03 0.02 0.01 -0.01 0.00 28 1 0.06 -0.02 0.01 0.61 -0.15 0.04 0.21 -0.05 0.01 52 53 54 A A A Frequencies -- 1478.3331 1490.0232 1491.3110 Red. masses -- 1.0680 1.0541 1.1330 Frc consts -- 1.3752 1.3789 1.4846 IR Inten -- 22.3501 5.5773 7.8167 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 2 8 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 3 6 -0.00 0.00 -0.00 -0.04 0.01 -0.03 -0.00 -0.10 -0.00 4 1 -0.00 0.00 0.01 -0.13 0.21 0.32 -0.24 0.45 0.17 5 1 0.02 -0.04 -0.03 0.20 -0.35 -0.25 -0.03 0.36 0.17 6 1 0.03 -0.02 0.04 0.53 0.00 0.40 0.23 0.64 -0.17 7 6 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.00 8 1 0.00 -0.01 0.00 0.06 0.04 -0.01 0.01 -0.00 -0.00 9 1 0.01 -0.00 0.02 -0.19 0.06 -0.10 0.00 -0.00 -0.00 10 1 0.01 0.01 -0.00 -0.10 -0.19 -0.04 0.01 0.01 -0.02 11 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 13 1 -0.00 0.00 -0.00 -0.01 -0.02 0.00 -0.00 -0.05 0.01 14 8 0.02 0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 -0.05 -0.02 -0.04 0.02 -0.02 0.00 -0.02 0.01 0.00 16 1 0.22 -0.48 -0.03 -0.01 0.09 -0.02 0.04 -0.04 -0.02 17 1 0.26 -0.03 0.59 -0.17 0.03 0.02 0.13 -0.03 -0.05 18 1 0.10 0.35 0.14 -0.02 0.14 -0.00 0.05 -0.12 0.03 19 6 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 20 1 -0.00 0.01 -0.01 -0.02 -0.03 0.01 -0.00 0.00 -0.00 21 1 -0.02 0.01 0.02 0.02 0.01 -0.02 -0.00 0.00 0.00 22 1 0.01 -0.01 0.02 -0.01 -0.01 -0.04 0.00 -0.00 0.00 23 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 25 1 -0.02 -0.00 0.03 -0.00 -0.00 0.00 -0.01 0.00 0.01 26 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 27 1 -0.02 0.02 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 28 1 -0.35 0.10 -0.03 0.03 -0.01 0.01 -0.05 0.02 0.00 55 56 57 A A A Frequencies -- 1494.9253 1498.0213 1522.6216 Red. masses -- 1.0720 1.0559 1.0964 Frc consts -- 1.4115 1.3961 1.4977 IR Inten -- 15.2251 12.8580 9.2596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.00 -0.01 0.01 0.01 -0.02 -0.00 0.00 0.00 3 6 0.02 -0.01 -0.00 0.02 0.04 -0.02 0.00 0.01 0.00 4 1 0.03 -0.10 0.18 0.11 -0.33 0.52 0.01 -0.03 -0.00 5 1 -0.28 0.00 0.14 -0.50 -0.38 0.09 -0.01 -0.02 -0.00 6 1 -0.07 0.23 -0.17 0.03 0.20 -0.07 -0.02 -0.03 0.00 7 6 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 1 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.01 0.00 9 1 0.09 -0.03 0.03 0.01 -0.00 -0.01 -0.02 0.00 0.00 10 1 0.04 0.09 0.03 -0.00 -0.00 0.00 -0.00 -0.02 -0.03 11 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.00 -0.05 0.01 -0.01 -0.14 0.04 -0.00 -0.01 0.00 14 8 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.04 -0.02 0.01 15 6 0.05 -0.05 -0.01 -0.02 0.02 0.01 -0.06 0.04 -0.01 16 1 -0.00 0.15 -0.03 0.00 -0.04 0.01 0.49 -0.02 -0.31 17 1 -0.55 0.12 0.22 0.24 -0.06 -0.11 -0.09 0.05 -0.06 18 1 -0.07 0.56 -0.00 0.03 -0.23 0.00 0.53 -0.06 0.40 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.01 21 1 -0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.02 0.01 22 1 0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 23 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 24 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 1 0.01 0.00 -0.02 -0.01 0.00 0.01 0.02 -0.01 -0.04 26 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 1 0.01 -0.01 0.01 -0.01 0.01 -0.00 0.03 -0.02 0.01 28 1 0.17 -0.06 0.01 -0.11 0.03 -0.00 0.42 -0.11 0.03 58 59 60 A A A Frequencies -- 1647.6048 1669.4004 1811.5710 Red. masses -- 1.0772 1.0674 9.9416 Frc consts -- 1.7229 1.7527 19.2228 IR Inten -- 142.4285 34.1034 413.5348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.49 -0.49 -0.22 2 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 4 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 5 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 7 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 0.02 0.02 8 1 -0.00 0.02 -0.00 -0.00 -0.01 0.00 -0.10 0.08 0.01 9 1 0.04 -0.00 -0.02 0.02 -0.01 0.03 0.23 -0.03 -0.15 10 1 0.01 0.02 0.01 0.00 0.01 0.00 -0.10 0.03 0.17 11 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.31 0.30 0.14 12 1 -0.05 -0.04 0.57 0.01 -0.07 0.53 -0.09 -0.03 -0.06 13 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 17 1 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 18 1 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 0.01 20 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.07 0.16 -0.08 21 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 0.08 0.06 22 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.06 -0.24 0.01 23 8 -0.01 -0.02 -0.04 -0.01 -0.01 -0.04 0.00 0.01 0.00 24 1 0.18 0.38 0.15 0.19 0.35 0.14 -0.02 -0.03 -0.01 25 1 -0.07 0.38 0.37 0.06 -0.42 -0.40 -0.01 0.05 0.02 26 8 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.00 -0.00 0.00 27 1 -0.32 0.22 -0.15 0.33 -0.23 0.15 -0.02 0.02 -0.01 28 1 0.05 -0.02 0.00 -0.06 0.02 -0.01 0.04 -0.00 0.00 61 62 63 A A A Frequencies -- 2986.8172 3005.4265 3061.3533 Red. masses -- 1.0399 1.0350 1.0418 Frc consts -- 5.4660 5.5079 5.7524 IR Inten -- 126.6912 75.9965 4.6472 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 -0.01 -0.04 0.02 -0.00 0.00 0.00 4 1 -0.03 -0.01 -0.00 0.63 0.25 0.06 -0.01 -0.00 -0.00 5 1 0.01 -0.01 0.03 -0.26 0.18 -0.54 0.00 -0.00 0.01 6 1 0.01 -0.00 -0.01 -0.21 0.13 0.28 0.00 -0.00 -0.01 7 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.00 -0.05 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.10 0.13 0.75 9 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.06 -0.39 -0.06 10 1 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.36 0.24 -0.15 11 8 -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 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 6 -0.05 0.00 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 16 1 0.40 0.23 0.67 0.02 0.01 0.03 -0.01 -0.00 -0.01 17 1 -0.08 -0.35 0.02 -0.00 -0.01 0.00 -0.00 -0.01 0.00 18 1 0.26 0.05 -0.36 0.01 0.00 -0.01 0.01 0.00 -0.01 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 20 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.06 -0.09 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 0.09 22 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.09 -0.02 0.02 23 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 28 1 0.01 0.03 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 64 65 66 A A A Frequencies -- 3067.2635 3072.8338 3082.0894 Red. masses -- 1.0376 1.0960 1.1062 Frc consts -- 5.7513 6.0976 6.1914 IR Inten -- 12.1904 43.7917 83.0992 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.08 -0.00 -0.05 4 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.63 0.26 0.04 5 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.28 -0.21 0.63 6 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.01 -0.03 7 6 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 1 0.02 0.03 0.14 -0.00 -0.00 -0.01 0.00 0.00 0.00 9 1 -0.01 -0.07 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 10 1 -0.07 0.05 -0.03 0.01 -0.01 0.00 -0.00 0.00 -0.00 11 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 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 0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.00 -0.01 -0.01 0.01 -0.04 -0.08 -0.00 -0.00 -0.00 16 1 0.04 0.02 0.07 0.27 0.15 0.44 0.00 0.00 0.00 17 1 0.02 0.08 -0.01 0.09 0.39 -0.05 0.00 0.00 -0.00 18 1 -0.06 -0.02 0.08 -0.43 -0.10 0.56 -0.00 -0.00 0.00 19 6 0.00 -0.05 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 20 1 -0.16 0.30 0.47 0.03 -0.05 -0.08 0.00 -0.00 -0.00 21 1 -0.34 0.16 -0.45 0.05 -0.02 0.07 0.00 -0.00 0.00 22 1 0.49 0.09 -0.12 -0.09 -0.02 0.02 -0.00 -0.00 0.00 23 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 25 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 26 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 27 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 1 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 67 68 69 A A A Frequencies -- 3115.7573 3153.4276 3160.5619 Red. masses -- 1.1049 1.1048 1.0963 Frc consts -- 6.3196 6.4729 6.4524 IR Inten -- 49.7462 2.7039 2.5707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 0.05 -0.01 -0.08 -0.00 0.00 0.00 4 1 -0.01 -0.00 -0.00 -0.23 -0.09 -0.03 0.01 0.01 0.00 5 1 0.00 -0.00 0.00 0.11 -0.07 0.22 -0.01 0.00 -0.01 6 1 -0.01 0.01 0.02 -0.52 0.32 0.70 0.02 -0.01 -0.03 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.06 -0.00 -0.07 8 1 -0.00 -0.00 -0.01 0.00 0.01 0.03 0.07 0.10 0.57 9 1 0.00 -0.00 -0.00 0.00 0.01 0.00 0.05 0.34 0.04 10 1 -0.00 0.00 -0.00 0.03 -0.02 0.01 0.57 -0.38 0.21 11 8 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 0.01 0.00 -0.01 0.00 0.00 -0.00 14 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.04 -0.07 0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 0.03 0.01 0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 0.19 0.82 -0.06 -0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.31 0.06 -0.43 -0.01 -0.00 0.02 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 1 0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.02 -0.04 -0.06 21 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.03 -0.07 22 1 -0.02 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 23 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 24 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 25 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 26 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 28 1 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 70 71 72 A A A Frequencies -- 3171.5783 3196.2493 3214.6802 Red. masses -- 1.1019 1.1081 1.1060 Frc consts -- 6.5306 6.6698 6.7342 IR Inten -- 3.1276 8.8502 8.9306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 5 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 7 6 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.02 -0.09 -0.01 8 1 0.01 0.01 0.07 0.00 -0.00 0.00 0.02 0.01 0.12 9 1 0.01 0.05 0.01 0.00 0.02 0.00 0.14 0.83 0.12 10 1 0.07 -0.04 0.02 -0.00 0.00 -0.00 -0.40 0.26 -0.16 11 8 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 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 17 1 0.01 0.03 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 18 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 -0.03 -0.01 -0.09 -0.09 0.01 0.03 0.00 0.00 0.00 20 1 -0.19 0.35 0.52 0.12 -0.23 -0.36 -0.00 0.00 0.00 21 1 0.43 -0.21 0.56 0.16 -0.08 0.22 -0.01 0.00 -0.01 22 1 0.09 0.02 -0.03 0.81 0.16 -0.19 -0.02 -0.00 0.00 23 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 25 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 26 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 27 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3440.2563 3524.7776 3585.1086 Red. masses -- 1.0651 1.0634 1.0669 Frc consts -- 7.4269 7.7843 8.0796 IR Inten -- 871.6633 1560.4377 570.3334 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 7 6 -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 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 10 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 0.23 0.46 0.04 0.37 0.75 0.06 -0.04 -0.09 -0.01 13 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 8 0.00 0.02 -0.00 -0.00 -0.02 0.00 -0.01 -0.06 0.01 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 0.01 0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 17 1 -0.00 -0.02 0.00 -0.00 0.01 -0.00 -0.00 0.03 -0.00 18 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 19 6 -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 1 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 23 8 -0.01 -0.03 -0.01 -0.02 -0.05 -0.01 0.00 0.01 0.00 24 1 -0.01 -0.03 0.06 -0.02 -0.04 0.05 0.00 0.00 0.00 25 1 0.61 -0.29 0.44 -0.35 0.16 -0.25 0.27 -0.12 0.19 26 8 -0.04 0.02 -0.02 0.02 -0.01 0.01 -0.02 0.01 -0.01 27 1 -0.02 -0.04 -0.07 0.01 0.03 0.05 -0.01 0.00 -0.01 28 1 -0.05 -0.24 0.05 0.05 0.25 -0.05 0.20 0.89 -0.18 76 77 78 A A A Frequencies -- 3909.9653 3927.4297 3929.3563 Red. masses -- 1.0669 1.0665 1.0673 Frc consts -- 9.6097 9.6925 9.7089 IR Inten -- 80.8342 141.0094 71.2106 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 8 0.03 -0.03 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 -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 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 -0.00 -0.00 0.00 -0.03 -0.05 -0.02 -0.02 -0.04 -0.02 13 1 -0.48 0.38 0.79 -0.00 0.00 0.00 -0.00 0.00 0.00 14 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 6 -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 1 -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 23 8 -0.00 -0.00 0.00 0.01 0.02 -0.04 0.01 0.02 -0.04 24 1 0.00 0.00 -0.00 -0.10 -0.24 0.66 -0.10 -0.23 0.65 25 1 0.00 -0.00 0.00 0.03 -0.03 0.01 -0.05 0.04 -0.03 26 8 -0.00 -0.00 -0.00 -0.00 -0.02 -0.04 0.01 0.02 0.04 27 1 -0.00 0.00 0.00 0.05 0.39 0.57 -0.05 -0.40 -0.58 28 1 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 0.02 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 158.11542 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1998.264872705.991413131.99563 X 0.99940 0.03460 -0.00052 Y -0.03461 0.99915 -0.02247 Z -0.00026 0.02247 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04334 0.03201 0.02765 Rotational constants (GHZ): 0.90315 0.66694 0.57623 Zero-point vibrational energy 637681.7 (Joules/Mol) 152.40959 (Kcal/Mol) Warning -- explicit consideration of 28 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.09 67.83 82.03 98.26 113.30 (Kelvin) 125.01 127.24 144.08 171.03 175.93 179.90 195.58 204.21 209.86 219.63 241.76 298.32 320.81 353.50 381.73 423.99 474.16 485.56 593.36 659.25 671.66 716.99 824.26 1120.48 1182.63 1205.15 1272.79 1342.16 1349.56 1552.85 1562.44 1587.39 1612.22 1632.04 1663.42 1715.06 1727.46 1823.77 1963.95 1966.78 2013.62 2060.64 2063.02 2086.17 2113.06 2121.57 2126.99 2143.81 2145.66 2150.86 2155.32 2190.71 2370.54 2401.89 2606.45 4297.36 4324.14 4404.60 4413.11 4421.12 4434.44 4482.88 4537.08 4547.34 4563.19 4598.69 4625.21 4949.76 5071.37 5158.17 5625.57 5650.70 5653.47 Zero-point correction= 0.242880 (Hartree/Particle) Thermal correction to Energy= 0.262465 Thermal correction to Enthalpy= 0.263410 Thermal correction to Gibbs Free Energy= 0.194102 Sum of electronic and zero-point Energies= -576.662182 Sum of electronic and thermal Energies= -576.642597 Sum of electronic and thermal Enthalpies= -576.641653 Sum of electronic and thermal Free Energies= -576.710961 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.699 62.374 145.871 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.084 Rotational 0.889 2.981 31.205 Vibrational 162.922 56.412 73.582 Vibration 1 0.594 1.984 5.833 Vibration 2 0.595 1.979 4.934 Vibration 3 0.596 1.975 4.558 Vibration 4 0.598 1.969 4.202 Vibration 5 0.600 1.963 3.922 Vibration 6 0.601 1.958 3.729 Vibration 7 0.601 1.957 3.694 Vibration 8 0.604 1.949 3.452 Vibration 9 0.609 1.934 3.119 Vibration 10 0.610 1.931 3.064 Vibration 11 0.610 1.928 3.021 Vibration 12 0.614 1.917 2.860 Vibration 13 0.615 1.911 2.778 Vibration 14 0.617 1.907 2.726 Vibration 15 0.619 1.900 2.639 Vibration 16 0.625 1.882 2.457 Vibration 17 0.641 1.829 2.067 Vibration 18 0.649 1.806 1.935 Vibration 19 0.660 1.770 1.761 Vibration 20 0.671 1.737 1.627 Vibration 21 0.689 1.684 1.447 Vibration 22 0.712 1.616 1.262 Vibration 23 0.718 1.601 1.224 Vibration 24 0.776 1.443 0.918 Vibration 25 0.816 1.343 0.771 Vibration 26 0.824 1.324 0.746 Vibration 27 0.854 1.254 0.662 Vibration 28 0.929 1.090 0.499 Q Log10(Q) Ln(Q) Total Bot 0.524267D-89 -89.280448 -205.575828 Total V=0 0.273253D+23 22.436565 51.662100 Vib (Bot) 0.455398-103 -103.341609 -237.952848 Vib (Bot) 1 0.691273D+01 0.839650 1.933365 Vib (Bot) 2 0.438631D+01 0.642099 1.478488 Vib (Bot) 3 0.362322D+01 0.559095 1.287363 Vib (Bot) 4 0.302076D+01 0.480116 1.105507 Vib (Bot) 5 0.261574D+01 0.417594 0.961547 Vib (Bot) 6 0.236765D+01 0.374318 0.861898 Vib (Bot) 7 0.232545D+01 0.366507 0.843913 Vib (Bot) 8 0.204937D+01 0.311621 0.717534 Vib (Bot) 9 0.171957D+01 0.235419 0.542071 Vib (Bot) 10 0.167040D+01 0.222820 0.513061 Vib (Bot) 11 0.163244D+01 0.212838 0.490077 Vib (Bot) 12 0.149747D+01 0.175358 0.403777 Vib (Bot) 13 0.143185D+01 0.155896 0.358964 Vib (Bot) 14 0.139178D+01 0.143571 0.330585 Vib (Bot) 15 0.132732D+01 0.122976 0.283163 Vib (Bot) 16 0.120010D+01 0.079219 0.182408 Vib (Bot) 17 0.958923D+00 -0.018216 -0.041944 Vib (Bot) 18 0.886000D+00 -0.052566 -0.121038 Vib (Bot) 19 0.795971D+00 -0.099103 -0.228193 Vib (Bot) 20 0.730146D+00 -0.136590 -0.314511 Vib (Bot) 21 0.647265D+00 -0.188918 -0.434999 Vib (Bot) 22 0.567120D+00 -0.246325 -0.567184 Vib (Bot) 23 0.551082D+00 -0.258784 -0.595872 Vib (Bot) 24 0.428228D+00 -0.368325 -0.848099 Vib (Bot) 25 0.371758D+00 -0.429740 -0.989513 Vib (Bot) 26 0.362284D+00 -0.440950 -1.015326 Vib (Bot) 27 0.330291D+00 -0.481104 -1.107782 Vib (Bot) 28 0.267880D+00 -0.572060 -1.317217 Vib (V=0) 0.237358D+09 8.375404 19.285080 Vib (V=0) 1 0.743079D+01 0.871035 2.005632 Vib (V=0) 2 0.491471D+01 0.691498 1.592233 Vib (V=0) 3 0.415756D+01 0.618838 1.424927 Vib (V=0) 4 0.356186D+01 0.551677 1.270282 Vib (V=0) 5 0.316310D+01 0.500113 1.151552 Vib (V=0) 6 0.291987D+01 0.465363 1.071539 Vib (V=0) 7 0.287860D+01 0.459181 1.057302 Vib (V=0) 8 0.260948D+01 0.416555 0.959153 Vib (V=0) 9 0.229078D+01 0.359984 0.828894 Vib (V=0) 10 0.224362D+01 0.350950 0.808093 Vib (V=0) 11 0.220730D+01 0.343861 0.791769 Vib (V=0) 12 0.207874D+01 0.317800 0.731761 Vib (V=0) 13 0.201663D+01 0.304627 0.701430 Vib (V=0) 14 0.197887D+01 0.296417 0.682526 Vib (V=0) 15 0.191837D+01 0.282933 0.651478 Vib (V=0) 16 0.180010D+01 0.255296 0.587840 Vib (V=0) 17 0.158145D+01 0.199055 0.458342 Vib (V=0) 18 0.151735D+01 0.181085 0.416964 Vib (V=0) 19 0.143998D+01 0.158358 0.364632 Vib (V=0) 20 0.138494D+01 0.141430 0.325655 Vib (V=0) 21 0.131790D+01 0.119881 0.276036 Vib (V=0) 22 0.125606D+01 0.099010 0.227979 Vib (V=0) 23 0.124410D+01 0.094857 0.218416 Vib (V=0) 24 0.115832D+01 0.063827 0.146967 Vib (V=0) 25 0.112306D+01 0.050403 0.116057 Vib (V=0) 26 0.111745D+01 0.048230 0.111053 Vib (V=0) 27 0.109924D+01 0.041094 0.094622 Vib (V=0) 28 0.106724D+01 0.028262 0.065075 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.781475D+08 7.892915 18.174109 Rotational 0.147315D+07 6.168246 14.202911 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001669 0.000000026 0.000001646 2 8 0.000000302 -0.000001533 -0.000003495 3 6 -0.000000978 -0.000001383 -0.000002759 4 1 0.000001576 -0.000000827 -0.000000780 5 1 0.000000314 -0.000000661 -0.000002002 6 1 0.000000334 0.000000621 -0.000001127 7 6 -0.000002182 0.000000706 -0.000000041 8 1 -0.000001336 0.000000515 0.000000789 9 1 -0.000000162 0.000000617 0.000000488 10 1 0.000000134 0.000000469 0.000000382 11 8 -0.000000590 -0.000000135 0.000003040 12 1 -0.000000527 0.000000743 0.000001067 13 1 -0.000000308 -0.000001356 -0.000000099 14 8 0.000000402 0.000001151 0.000001053 15 6 0.000001848 -0.000000093 -0.000000984 16 1 0.000001458 0.000000012 0.000000354 17 1 0.000000211 -0.000000354 -0.000000414 18 1 0.000000015 0.000000158 -0.000001308 19 6 -0.000000339 0.000001851 0.000001659 20 1 0.000000467 -0.000000263 -0.000000112 21 1 0.000001189 -0.000000240 0.000002239 22 1 -0.000002008 -0.000000589 0.000001228 23 8 -0.000001229 -0.000000055 0.000001312 24 1 -0.000002183 -0.000000288 0.000001974 25 1 0.000000778 -0.000000350 0.000000436 26 8 0.000001189 -0.000000616 -0.000004227 27 1 0.000002604 0.000001411 -0.000000306 28 1 0.000000691 0.000000462 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004227 RMS 0.000001271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00015 0.00026 0.00047 0.00052 0.00061 Eigenvalues --- 0.00098 0.00109 0.00121 0.00139 0.00149 Eigenvalues --- 0.00155 0.00194 0.00217 0.00262 0.00298 Eigenvalues --- 0.00359 0.00435 0.00496 0.00690 0.00716 Eigenvalues --- 0.00754 0.00904 0.01248 0.01470 0.01955 Eigenvalues --- 0.02205 0.02690 0.03488 0.04230 0.04611 Eigenvalues --- 0.04731 0.05072 0.05241 0.05672 0.06439 Eigenvalues --- 0.07978 0.09071 0.09341 0.09510 0.09579 Eigenvalues --- 0.09634 0.09824 0.09968 0.10294 0.12865 Eigenvalues --- 0.13034 0.13771 0.14240 0.15482 0.16043 Eigenvalues --- 0.16744 0.18181 0.19221 0.20614 0.26858 Eigenvalues --- 0.29673 0.35364 0.36696 0.43773 0.66015 Eigenvalues --- 0.71023 0.71429 0.75905 0.77700 0.79832 Eigenvalues --- 0.80118 0.82379 0.83127 0.83945 0.84842 Eigenvalues --- 0.87050 0.90614 0.92468 1.00904 1.10935 Eigenvalues --- 1.14749 1.16625 1.65489 Angle between quadratic step and forces= 67.79 degrees. Linear search not attempted -- first point. B after Tr= -0.000232 -0.000107 0.000021 Rot= 1.000000 0.000012 -0.000007 -0.000009 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.34734 -0.00000 0.00000 0.00057 0.00034 -3.34701 Y1 -1.40014 0.00000 0.00000 0.00056 0.00036 -1.39978 Z1 -1.59894 0.00000 0.00000 -0.00003 0.00008 -1.59886 X2 5.26343 0.00000 0.00000 0.00014 -0.00009 5.26334 Y2 -1.08301 -0.00000 0.00000 -0.00364 -0.00368 -1.08668 Z2 -0.93494 -0.00000 0.00000 0.00073 0.00070 -0.93424 X3 5.16843 -0.00000 0.00000 0.00291 0.00263 5.17106 Y3 1.56887 -0.00000 0.00000 -0.00362 -0.00366 1.56521 Z3 -1.14911 -0.00000 0.00000 -0.00032 -0.00041 -1.14953 X4 7.01039 0.00000 0.00000 0.00334 0.00306 7.01345 Y4 2.46036 -0.00000 0.00000 -0.00526 -0.00526 2.45510 Z4 -0.73148 -0.00000 0.00000 0.00127 0.00113 -0.73035 X5 4.56330 0.00000 0.00000 0.00546 0.00515 4.56844 Y5 2.18890 -0.00000 0.00000 -0.00375 -0.00385 2.18504 Z5 -3.04880 -0.00000 0.00000 -0.00119 -0.00128 -3.05008 X6 3.77130 0.00000 0.00000 0.00211 0.00184 3.77314 Y6 2.26703 0.00000 0.00000 -0.00181 -0.00184 2.26519 Z6 0.22103 -0.00000 0.00000 -0.00206 -0.00214 0.21888 X7 -0.83514 -0.00000 0.00000 -0.00015 -0.00041 -0.83555 Y7 -0.53103 0.00000 0.00000 0.00364 0.00346 -0.52757 Z7 -2.58891 -0.00000 0.00000 0.00086 0.00090 -2.58801 X8 -0.79401 -0.00000 0.00000 -0.00024 -0.00053 -0.79454 Y8 -0.91035 0.00000 0.00000 0.00616 0.00593 -0.90442 Z8 -4.63792 0.00000 0.00000 0.00038 0.00043 -4.63749 X9 -0.60175 -0.00000 0.00000 -0.00152 -0.00181 -0.60356 Y9 1.50332 0.00000 0.00000 0.00345 0.00328 1.50660 Z9 -2.28328 0.00000 0.00000 0.00322 0.00321 -2.28007 X10 0.75342 0.00000 0.00000 0.00066 0.00043 0.75384 Y10 -1.56151 0.00000 0.00000 0.00358 0.00345 -1.55806 Z10 -1.73773 0.00000 0.00000 -0.00069 -0.00065 -1.73838 X11 -5.05695 -0.00000 0.00000 -0.00112 -0.00137 -5.05831 Y11 0.08415 -0.00000 0.00000 -0.00151 -0.00173 0.08241 Z11 -1.14922 0.00000 0.00000 0.00039 0.00048 -1.14875 X12 -4.28631 -0.00000 0.00000 -0.00485 -0.00515 -4.29146 Y12 3.30473 0.00000 0.00000 -0.00080 -0.00101 3.30372 Z12 -1.02014 0.00000 0.00000 0.00308 0.00308 -1.01706 X13 6.35272 -0.00000 0.00000 0.00090 0.00067 6.35339 Y13 -1.73114 -0.00000 0.00000 -0.00518 -0.00523 -1.73637 Z13 -2.23793 -0.00000 0.00000 0.00213 0.00210 -2.23582 X14 -1.10991 0.00000 0.00000 -0.00079 -0.00096 -1.11086 Y14 -1.10964 0.00000 0.00000 0.00182 0.00177 -1.10787 Z14 3.41020 0.00000 0.00000 0.00034 0.00040 3.41060 X15 1.15717 0.00000 0.00000 -0.00124 -0.00137 1.15580 Y15 -2.35672 -0.00000 0.00000 0.00102 0.00103 -2.35569 Z15 3.97324 -0.00000 0.00000 0.00039 0.00045 3.97369 X16 1.96098 0.00000 0.00000 -0.00054 -0.00065 1.96033 Y16 -1.77010 0.00000 0.00000 0.00149 0.00155 -1.76855 Z16 5.81521 0.00000 0.00000 -0.00006 -0.00002 5.81519 X17 0.77570 0.00000 0.00000 -0.00215 -0.00224 0.77346 Y17 -4.40030 -0.00000 0.00000 0.00125 0.00125 -4.39905 Z17 4.09447 -0.00000 0.00000 0.00143 0.00154 4.09601 X18 2.62374 0.00000 0.00000 -0.00145 -0.00161 2.62213 Y18 -2.07546 0.00000 0.00000 -0.00032 -0.00032 -2.07578 Z18 2.51378 -0.00000 0.00000 -0.00008 -0.00004 2.51374 X19 -3.71339 -0.00000 0.00000 0.00347 0.00330 -3.71009 Y19 -4.19184 0.00000 0.00000 -0.00001 -0.00021 -4.19205 Z19 -1.25153 0.00000 0.00000 -0.00151 -0.00133 -1.25286 X20 -2.86227 0.00000 0.00000 0.00570 0.00552 -2.85675 Y20 -5.26730 -0.00000 0.00000 0.00161 0.00138 -5.26592 Z20 -2.81129 -0.00000 0.00000 -0.00141 -0.00122 -2.81251 X21 -2.72118 0.00000 0.00000 0.00295 0.00281 -2.71837 Y21 -4.70980 -0.00000 0.00000 0.00036 0.00022 -4.70958 Z21 0.50153 0.00000 0.00000 -0.00109 -0.00092 0.50062 X22 -5.72657 -0.00000 0.00000 0.00387 0.00371 -5.72286 Y22 -4.64608 -0.00000 0.00000 -0.00239 -0.00262 -4.64871 Z22 -1.05757 0.00000 0.00000 -0.00294 -0.00272 -1.06029 X23 -3.58636 -0.00000 0.00000 -0.00674 -0.00707 -3.59343 Y23 5.00563 -0.00000 0.00000 -0.00014 -0.00033 5.00530 Z23 -0.74809 0.00000 0.00000 0.00385 0.00380 -0.74428 X24 -3.11761 -0.00000 0.00000 -0.00925 -0.00961 -3.12722 Y24 5.58598 -0.00000 0.00000 0.00180 0.00158 5.58756 Z24 -2.40878 0.00000 0.00000 0.00382 0.00375 -2.40503 X25 -1.12473 0.00000 0.00000 -0.00260 -0.00289 -1.12762 Y25 4.42578 -0.00000 0.00000 0.00088 0.00078 4.42657 Z25 1.30543 0.00000 0.00000 -0.00087 -0.00094 1.30449 X26 0.17709 0.00000 0.00000 0.00056 0.00030 0.17739 Y26 3.80975 -0.00000 0.00000 0.00056 0.00051 3.81026 Z26 2.48743 -0.00000 0.00000 -0.00450 -0.00458 2.48286 X27 0.01491 0.00000 0.00000 0.00647 0.00621 0.02113 Y27 4.86759 0.00000 0.00000 0.00183 0.00182 4.86941 Z27 3.95942 -0.00000 0.00000 -0.00478 -0.00487 3.95455 X28 -0.70907 0.00000 0.00000 0.00000 -0.00020 -0.70927 Y28 0.67232 0.00000 0.00000 0.00142 0.00138 0.67370 Z28 3.11391 -0.00000 0.00000 -0.00095 -0.00093 3.11298 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.009615 0.001800 NO RMS Displacement 0.002815 0.001200 NO Predicted change in Energy=-5.940219D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.219150D+01 0.557024D+01 0.185803D+02 x 0.143252D+01 0.364110D+01 0.121454D+02 y 0.205512D+00 0.522359D+00 0.174240D+01 z -0.164570D+01 -0.418295D+01 -0.139528D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.983079D+02 0.145677D+02 0.162088D+02 aniso 0.134431D+02 0.199205D+01 0.221646D+01 xx 0.974516D+02 0.144408D+02 0.160676D+02 yx -0.248165D+01 -0.367742D+00 -0.409168D+00 yy 0.106034D+03 0.157126D+02 0.174826D+02 zx -0.496256D+00 -0.735375D-01 -0.818216D-01 zy -0.161313D+00 -0.239041D-01 -0.265969D-01 zz 0.914382D+02 0.135497D+02 0.150761D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -3.52664929 1.42586402 -1.11864761 8 3.40575782 1.34951267 4.04108482 6 3.10110182 -1.27228561 4.38849610 1 4.73535091 -2.13398104 5.36251664 1 1.38016586 -1.73223931 5.47764306 1 2.91609912 -2.14434577 2.51180753 6 -2.30504735 0.74190144 1.34842537 1 -3.60005145 1.31290946 2.87843612 1 -2.00004978 -1.30272217 1.46224849 1 -0.51167713 1.74300170 1.65099199 8 -4.57705236 -0.15299371 -2.43468374 1 -4.02284568 -3.34252652 -1.72586002 1 3.40019001 2.15471645 5.67081173 8 1.42893848 0.74541542 -3.39044625 6 3.55448316 2.01279485 -2.44828879 1 5.34564724 1.28453100 -3.25106688 1 3.41689324 4.02139339 -2.98031671 1 3.69931375 1.92115965 -0.36727937 6 -3.47853715 4.15815101 -1.88060178 1 -3.81704202 5.40427278 -0.25380665 1 -1.56440058 4.54384278 -2.59705028 1 -4.85775444 4.52144261 -3.38481062 8 -3.37541828 -5.03589163 -1.31311457 1 -4.12692668 -5.44118327 0.29481175 1 -0.15187696 -4.56534982 -1.30047617 8 1.62646464 -4.01768065 -1.39490110 1 2.42902483 -5.21392704 -2.50709494 1 1.47590214 -0.98577946 -2.73883272 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.219150D+01 0.557024D+01 0.185803D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.219150D+01 0.557024D+01 0.185803D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.983079D+02 0.145677D+02 0.162088D+02 aniso 0.134431D+02 0.199205D+01 0.221646D+01 xx 0.945410D+02 0.140095D+02 0.155877D+02 yx 0.266544D+01 0.394977D+00 0.439471D+00 yy 0.106041D+03 0.157136D+02 0.174838D+02 zx 0.286002D+01 0.423812D+00 0.471554D+00 zy 0.306003D+00 0.453449D-01 0.504530D-01 zz 0.943417D+02 0.139800D+02 0.155548D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX3-5-23\Freq\RwB97XD\def2SVP\C5H18O5\RZEPA\30-Mar-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq\\Ti tle Card Required\\0,1\C,-1.7713386879,-0.7409225597,-0.8461216512\O,2 .7852880722,-0.573102939,-0.4947507758\C,2.7350138084,0.830209002,-0.6 080836636\H,3.7097384841,1.3019675085,-0.3870824122\H,2.4147918118,1.1 583141498,-1.6133530612\H,1.9956878255,1.1996631796,0.1169630883\C,-0. 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A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 1 hours 1 minutes 55.0 seconds. Elapsed time: 0 days 0 hours 3 minutes 11.4 seconds. File lengths (MBytes): RWF= 209 Int= 0 D2E= 0 Chk= 19 Scr= 2 Normal termination of Gaussian 16 at Tue Mar 30 10:49:13 2021.