Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-a03/l1.exe "/home/rzepa/ax3-run/10049073/Gau-557610.inp" -scrdir="/home/rzepa/ax3-run/10049073/" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 557611. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, 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 A.03, 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, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 3-Aug-2018 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=880000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.525701.ax4-login/rwf ---------------------------------------------------------------------- # opt=(calcall,cartesian) freq wb97xd/6-311g(d,p) scrf=(cpcm,solvent=p -xylene) integral=(acc2e=14,grid=ultrafine) scf=conver=10 ---------------------------------------------------------------------- 1/10=4,18=10,26=6,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=4,6=6,7=101,11=2,25=1,27=14,30=1,70=2101,71=2,72=170,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=10,38=5,53=170,87=14/2; 8/6=4,10=90,11=11,87=14/1; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,87=14/2; 6/7=2,8=2,9=2,10=2,18=1,28=1,87=14/1; 7/7=1,10=1,25=1,87=14/1,2,3,16; 1/10=4,18=10,26=6/3(3); 2/29=1/2; 7/7=1,8=1,9=1,25=1,44=-1,87=14/16; 99/12=1/99; 2/29=1/2; 3/5=4,6=6,7=101,11=2,25=1,27=14,30=1,70=2105,71=2,72=170,74=-58,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=10,38=5,53=170,87=14/2; 8/6=4,10=90,11=11,87=14/1; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,87=14/2; 7/7=1,10=1,25=1,87=14/1,2,3,16; 1/10=4,18=10,26=6/3(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1,87=14/1; 7/7=1,8=1,9=1,25=1,44=-1,87=14/16; 99/12=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.01777 -0.00467 -2.88104 O 0.46065 -1.03009 -2.30393 C -0.01255 0.00479 -4.39962 H -1.05088 -0.07732 -4.73229 H 0.37354 0.95553 -4.77134 H 0.56122 -0.82441 -4.81122 C -0.01777 0.00467 2.88104 O -0.42161 1.01928 -2.29403 C 0.01255 -0.00479 4.39962 H -0.37354 -0.95553 4.77134 H 1.05088 0.07732 4.73229 H -0.56122 0.82441 4.81122 O -0.46065 1.03009 2.30393 O 0.42161 -1.01928 2.29403 N -1.66445 0.55427 -0.00825 H -1.09052 0.76426 -0.88606 H -2.46955 1.17433 -0.01843 N 1.66445 -0.55427 0.00825 H 1.10617 -0.77192 -0.87643 H 2.46955 -1.17433 0.01843 H 1.09052 -0.76426 0.88606 H -1.10617 0.77192 0.87643 C -2.09283 -0.86004 -0.0056 H -2.6612 -1.07218 -0.90974 H -1.20693 -1.48927 0.02085 H -2.70031 -1.05706 0.87628 C 2.09283 0.86004 0.0056 H 2.70031 1.05706 -0.87628 H 1.20693 1.48927 -0.02085 H 2.6612 1.07218 0.90974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 100 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 0.017773 -0.004669 -2.881036 2 2 O 0 0.460652 -1.030094 -2.303930 3 3 C 0 -0.012550 0.004790 -4.399622 4 4 H 0 -1.050884 -0.077322 -4.732287 5 5 H 0 0.373539 0.955532 -4.771342 6 6 H 0 0.561217 -0.824414 -4.811219 7 7 C 0 -0.017773 0.004669 2.881036 8 8 O 0 -0.421607 1.019284 -2.294035 9 9 C 0 0.012550 -0.004790 4.399622 10 10 H 0 -0.373539 -0.955532 4.771342 11 11 H 0 1.050884 0.077322 4.732287 12 12 H 0 -0.561217 0.824414 4.811219 13 13 O 0 -0.460652 1.030094 2.303930 14 14 O 0 0.421607 -1.019284 2.294035 15 15 N 0 -1.664448 0.554271 -0.008253 16 16 H 0 -1.090520 0.764263 -0.886058 17 17 H 0 -2.469553 1.174333 -0.018427 18 18 N 0 1.664448 -0.554271 0.008253 19 19 H 0 1.106174 -0.771917 -0.876432 20 20 H 0 2.469553 -1.174333 0.018427 21 21 H 0 1.090520 -0.764263 0.886058 22 22 H 0 -1.106174 0.771917 0.876432 23 23 C 0 -2.092832 -0.860040 -0.005595 24 24 H 0 -2.661195 -1.072184 -0.909742 25 25 H 0 -1.206933 -1.489267 0.020846 26 26 H 0 -2.700307 -1.057060 0.876285 27 27 C 0 2.092832 0.860040 0.005595 28 28 H 0 2.700307 1.057060 -0.876285 29 29 H 0 1.206933 1.489267 -0.020846 30 30 H 0 2.661195 1.072184 0.909742 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017773 -0.004669 -2.881036 2 8 0 0.460652 -1.030094 -2.303930 3 6 0 -0.012550 0.004790 -4.399622 4 1 0 -1.050884 -0.077322 -4.732287 5 1 0 0.373539 0.955532 -4.771342 6 1 0 0.561217 -0.824414 -4.811219 7 6 0 -0.017773 0.004669 2.881036 8 8 0 -0.421607 1.019284 -2.294035 9 6 0 0.012550 -0.004790 4.399622 10 1 0 -0.373539 -0.955532 4.771342 11 1 0 1.050884 0.077322 4.732287 12 1 0 -0.561217 0.824414 4.811219 13 8 0 -0.460652 1.030094 2.303930 14 8 0 0.421607 -1.019284 2.294035 15 7 0 -1.664448 0.554271 -0.008253 16 1 0 -1.090520 0.764263 -0.886058 17 1 0 -2.469553 1.174333 -0.018427 18 7 0 1.664448 -0.554271 0.008253 19 1 0 1.106174 -0.771917 -0.876432 20 1 0 2.469553 -1.174333 0.018427 21 1 0 1.090520 -0.764263 0.886058 22 1 0 -1.106174 0.771917 0.876432 23 6 0 -2.092832 -0.860040 -0.005595 24 1 0 -2.661195 -1.072184 -0.909742 25 1 0 -1.206933 -1.489267 0.020846 26 1 0 -2.700307 -1.057060 0.876285 27 6 0 2.092832 0.860040 0.005595 28 1 0 2.700307 1.057060 -0.876285 29 1 0 1.206933 1.489267 -0.020846 30 1 0 2.661195 1.072184 0.909742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.257254 0.000000 3 C 1.518918 2.384707 0.000000 4 H 2.138794 3.014869 1.093411 0.000000 5 H 2.149840 3.168347 1.091398 1.759913 0.000000 6 H 2.166315 2.517720 1.089128 1.778552 1.790257 7 C 5.762189 5.308813 7.280659 7.683536 7.721150 8 O 1.259407 2.231240 2.372766 2.746563 2.602571 9 C 7.280659 6.796296 8.799284 9.193906 9.228169 10 H 7.721150 7.124669 9.228169 9.568125 9.760795 11 H 7.683536 7.147244 9.193906 9.696366 9.568125 12 H 7.758440 7.423527 9.263498 9.598511 9.628938 13 O 5.308813 5.130843 6.796296 7.147244 7.124669 14 O 5.289034 4.598143 6.785445 7.240492 7.336332 15 N 3.375672 3.506621 4.723856 4.805399 5.196289 16 H 2.408216 2.763369 3.752858 3.937425 4.156379 17 H 3.971318 4.320778 5.157476 5.079344 5.542675 18 N 3.370696 2.649854 4.749130 5.483907 5.175953 19 H 2.406599 1.587798 3.777258 4.472469 4.323327 20 H 3.973189 3.074058 5.202915 6.013834 5.645485 21 H 3.989832 3.262426 5.454046 6.051719 5.956336 22 H 3.998113 3.977045 5.442540 5.672918 5.841286 23 C 3.668034 3.439701 4.937912 4.903052 5.664948 24 H 3.493202 3.419278 4.511592 4.265525 5.313493 25 H 3.482076 2.897631 4.816565 4.960868 5.607139 26 H 4.755307 4.483988 6.015542 5.927610 6.737562 27 C 3.658720 3.401548 4.956816 5.762736 5.077817 28 H 3.513158 3.377934 4.569547 5.497910 4.538241 29 H 3.438988 3.480890 4.781683 5.454321 4.852488 30 H 4.745239 4.426020 6.039667 6.850795 6.125496 6 7 8 9 10 6 H 0.000000 7 C 7.758440 0.000000 8 O 3.271297 5.289034 0.000000 9 C 9.263498 1.518918 6.785445 0.000000 10 H 9.628938 2.149840 7.336332 1.091398 0.000000 11 H 9.598511 2.138794 7.240492 1.093411 1.759913 12 H 9.826994 2.166315 7.109297 1.089128 1.790257 13 O 7.423527 1.257254 4.598143 2.384707 3.168347 14 O 7.109297 1.259407 5.090890 2.372766 2.602571 15 N 5.470177 3.370696 2.643045 4.749130 5.175953 16 H 4.545219 3.989832 1.579519 5.454046 5.956336 17 H 6.012604 3.973189 3.065373 5.202915 5.645485 18 N 4.951506 3.375672 3.482561 4.723856 5.196289 19 H 3.972692 3.998113 2.748110 5.442540 5.841286 20 H 5.204774 3.971318 4.303283 5.157476 5.542675 21 H 5.722128 2.408216 3.947222 3.752858 4.156379 22 H 6.138228 2.406599 3.252950 3.777258 4.323327 23 C 5.489924 3.658720 3.400266 4.956816 5.077817 24 H 5.066247 4.745239 3.362479 6.039667 6.125496 25 H 5.188183 3.438988 3.502605 4.781683 4.852488 26 H 6.560439 3.513158 4.422059 4.569547 4.538241 27 C 5.327751 3.668034 3.411168 4.937912 5.664948 28 H 4.857917 4.755307 3.428963 6.015542 6.737562 29 H 5.358894 3.482076 2.835563 4.816565 5.607139 30 H 6.382506 3.493202 4.446420 4.511592 5.313493 11 12 13 14 15 11 H 0.000000 12 H 1.778552 0.000000 13 O 3.014869 2.517720 0.000000 14 O 2.746563 3.271297 2.231240 0.000000 15 N 5.483907 4.951506 2.649854 3.482561 0.000000 16 H 6.051719 5.722128 3.262426 3.947222 1.069594 17 H 6.013834 5.204774 3.074058 4.303283 1.016256 18 N 4.805399 5.470177 3.506621 2.643045 3.508659 19 H 5.672918 6.138228 3.977045 3.252950 3.191998 20 H 5.079344 6.012604 4.320778 3.065373 4.480932 21 H 3.937425 4.545219 2.763369 1.579519 3.182479 22 H 4.472469 3.972692 1.587798 2.748110 1.068508 23 C 5.762736 5.327751 3.401548 3.411168 1.477767 24 H 6.850795 6.382506 4.426020 4.446420 2.109868 25 H 5.454321 5.358894 3.480890 2.835563 2.094329 26 H 5.497910 4.857917 3.377934 3.428963 2.109928 27 C 4.903052 5.489924 3.439701 3.400266 3.769728 28 H 5.927610 6.560439 4.483988 4.422059 4.478544 29 H 4.960868 5.188183 2.897631 3.502605 3.019803 30 H 4.265525 5.066247 3.419278 3.362479 4.452207 16 17 18 19 20 16 H 0.000000 17 H 1.680082 0.000000 18 N 3.182479 4.480932 0.000000 19 H 2.680560 4.160515 1.068508 0.000000 20 H 4.153356 5.469220 1.016256 1.679738 0.000000 21 H 3.199018 4.153356 1.069594 1.762577 1.680082 22 H 1.762577 1.679738 3.191998 3.217209 4.160515 23 C 2.101953 2.068999 3.769728 3.316589 4.573262 24 H 2.416634 2.424461 4.452207 3.779463 5.215028 25 H 2.431959 2.947969 3.019803 2.582666 3.689952 26 H 3.002412 2.415134 4.478544 4.200311 5.241863 27 C 3.307257 4.573262 1.477767 2.101131 2.068999 28 H 3.802130 5.241863 2.109928 2.426193 2.415134 29 H 2.559788 3.689952 2.094329 2.419739 2.947969 30 H 4.170741 5.215028 2.109868 3.001536 2.424461 21 22 23 24 25 21 H 0.000000 22 H 2.680560 0.000000 23 C 3.307257 2.101131 0.000000 24 H 4.170741 3.001536 1.088817 0.000000 25 H 2.559788 2.419739 1.086942 1.776184 0.000000 26 H 3.802130 2.426193 1.088831 1.786519 1.774470 27 C 2.101953 3.316589 4.525328 5.212688 4.050671 28 H 3.002412 4.200311 5.235222 5.768926 4.749226 29 H 2.431959 2.582666 4.050671 4.723726 3.834079 30 H 2.416634 3.779463 5.212688 6.019691 4.723726 26 27 28 29 30 26 H 0.000000 27 C 5.235222 0.000000 28 H 6.058681 1.088831 0.000000 29 H 4.749226 1.086942 1.774470 0.000000 30 H 5.768926 1.088817 1.786519 1.776184 0.000000 Stoichiometry C6H18N2O4 Framework group CI[X(C6H18N2O4)] Deg. of freedom 42 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017773 -0.004669 -2.881036 2 8 0 0.460652 -1.030094 -2.303930 3 6 0 -0.012550 0.004790 -4.399622 4 1 0 -1.050884 -0.077322 -4.732287 5 1 0 0.373539 0.955532 -4.771342 6 1 0 0.561217 -0.824414 -4.811219 7 6 0 -0.017773 0.004669 2.881036 8 8 0 -0.421607 1.019284 -2.294035 9 6 0 0.012550 -0.004790 4.399622 10 1 0 -0.373539 -0.955532 4.771342 11 1 0 1.050884 0.077322 4.732287 12 1 0 -0.561217 0.824414 4.811219 13 8 0 -0.460652 1.030094 2.303930 14 8 0 0.421607 -1.019284 2.294035 15 7 0 -1.664448 0.554271 -0.008253 16 1 0 -1.090520 0.764263 -0.886058 17 1 0 -2.469553 1.174333 -0.018427 18 7 0 1.664448 -0.554271 0.008253 19 1 0 1.106174 -0.771917 -0.876432 20 1 0 2.469553 -1.174333 0.018427 21 1 0 1.090520 -0.764263 0.886058 22 1 0 -1.106174 0.771917 0.876432 23 6 0 -2.092832 -0.860040 -0.005595 24 1 0 -2.661195 -1.072184 -0.909742 25 1 0 -1.206933 -1.489267 0.020846 26 1 0 -2.700307 -1.057060 0.876285 27 6 0 2.092832 0.860040 0.005595 28 1 0 2.700307 1.057060 -0.876285 29 1 0 1.206933 1.489267 -0.020846 30 1 0 2.661195 1.072184 0.909742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4102753 0.4021549 0.3626428 Standard basis: 6-311G(d,p) (5D, 7F) There are 168 symmetry adapted cartesian basis functions of AG symmetry. There are 168 symmetry adapted cartesian basis functions of AU symmetry. There are 162 symmetry adapted basis functions of AG symmetry. There are 162 symmetry adapted basis functions of AU symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 798.8729260628 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+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 = 798.8528402179 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ 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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.64D-03 NBF= 162 162 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 162 162 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) Virtual (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14625792. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2201. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 2202 1346. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2201. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2196 737. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.947966452 A.U. after 16 cycles NFock= 16 Conv=0.49D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) 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 symmetry-blocked form, NReq=4158275646. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 48. 48 vectors produced by pass 0 Test12= 2.85D-14 2.08D-09 XBig12= 3.77D+01 1.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.85D-14 2.08D-09 XBig12= 5.93D+00 4.39D-01. 48 vectors produced by pass 2 Test12= 2.85D-14 2.08D-09 XBig12= 2.82D-01 6.01D-02. 48 vectors produced by pass 3 Test12= 2.85D-14 2.08D-09 XBig12= 8.88D-03 1.22D-02. 48 vectors produced by pass 4 Test12= 2.85D-14 2.08D-09 XBig12= 1.66D-04 2.29D-03. 48 vectors produced by pass 5 Test12= 2.85D-14 2.08D-09 XBig12= 2.17D-06 2.28D-04. 44 vectors produced by pass 6 Test12= 2.85D-14 2.08D-09 XBig12= 2.00D-08 1.27D-05. 14 vectors produced by pass 7 Test12= 2.85D-14 2.08D-09 XBig12= 1.67D-10 1.00D-06. 3 vectors produced by pass 8 Test12= 2.85D-14 2.08D-09 XBig12= 1.37D-12 1.08D-07. 3 vectors produced by pass 9 Test12= 2.85D-14 2.08D-09 XBig12= 1.16D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 352 with 48 vectors. Isotropic polarizability for W= 0.000000 115.32 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) Virtual (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.19167 -19.19167 -19.19003 -19.19003 -14.49434 Alpha occ. eigenvalues -- -14.49434 -10.37691 -10.37691 -10.32681 -10.32681 Alpha occ. eigenvalues -- -10.26454 -10.26454 -1.14464 -1.14320 -1.06611 Alpha occ. eigenvalues -- -1.06046 -1.04834 -1.04104 -0.81497 -0.81497 Alpha occ. eigenvalues -- -0.80436 -0.80077 -0.65595 -0.65460 -0.64437 Alpha occ. eigenvalues -- -0.63369 -0.59901 -0.58035 -0.56747 -0.55466 Alpha occ. eigenvalues -- -0.53189 -0.52617 -0.52329 -0.52261 -0.52244 Alpha occ. eigenvalues -- -0.52062 -0.48880 -0.48867 -0.48493 -0.48278 Alpha occ. eigenvalues -- -0.46254 -0.45692 -0.44369 -0.43927 -0.35240 Alpha occ. eigenvalues -- -0.34573 -0.34055 -0.33314 -0.33004 -0.32801 Alpha virt. eigenvalues -- 0.10571 0.11116 0.12254 0.12894 0.14321 Alpha virt. eigenvalues -- 0.14518 0.14834 0.16837 0.18092 0.18599 Alpha virt. eigenvalues -- 0.19014 0.20467 0.20731 0.20936 0.22261 Alpha virt. eigenvalues -- 0.23118 0.23310 0.24667 0.27416 0.29771 Alpha virt. eigenvalues -- 0.29900 0.30556 0.31066 0.31620 0.34750 Alpha virt. eigenvalues -- 0.35899 0.36320 0.36822 0.37346 0.38270 Alpha virt. eigenvalues -- 0.39796 0.40633 0.41044 0.41339 0.41714 Alpha virt. eigenvalues -- 0.41920 0.42900 0.45265 0.46885 0.49448 Alpha virt. eigenvalues -- 0.50078 0.51451 0.54227 0.56880 0.57814 Alpha virt. eigenvalues -- 0.58584 0.59673 0.61948 0.62848 0.63251 Alpha virt. eigenvalues -- 0.64619 0.64880 0.66323 0.66475 0.66746 Alpha virt. eigenvalues -- 0.67117 0.67332 0.67771 0.68017 0.69423 Alpha virt. eigenvalues -- 0.70018 0.70862 0.71008 0.71690 0.75441 Alpha virt. eigenvalues -- 0.76003 0.77656 0.78286 0.80792 0.81822 Alpha virt. eigenvalues -- 0.82559 0.84174 0.88339 0.89895 0.91023 Alpha virt. eigenvalues -- 0.94578 0.96770 0.97275 0.97451 1.00763 Alpha virt. eigenvalues -- 1.00791 1.03286 1.04792 1.07053 1.08181 Alpha virt. eigenvalues -- 1.09231 1.10743 1.11746 1.16450 1.16465 Alpha virt. eigenvalues -- 1.19517 1.24788 1.25986 1.28692 1.32215 Alpha virt. eigenvalues -- 1.33244 1.35195 1.38662 1.39859 1.40714 Alpha virt. eigenvalues -- 1.42618 1.44626 1.45852 1.48093 1.52057 Alpha virt. eigenvalues -- 1.52062 1.52832 1.53486 1.54169 1.54502 Alpha virt. eigenvalues -- 1.56260 1.57154 1.57575 1.57658 1.58362 Alpha virt. eigenvalues -- 1.59543 1.59793 1.60701 1.61279 1.61309 Alpha virt. eigenvalues -- 1.61794 1.63048 1.63592 1.63866 1.65323 Alpha virt. eigenvalues -- 1.65928 1.68134 1.69210 1.75423 1.77541 Alpha virt. eigenvalues -- 1.78369 1.78818 1.82339 1.83491 1.84363 Alpha virt. eigenvalues -- 1.90121 1.90271 1.90762 1.91956 1.92389 Alpha virt. eigenvalues -- 1.92758 1.93691 1.94990 1.96815 1.97326 Alpha virt. eigenvalues -- 2.02304 2.02860 2.05358 2.06023 2.07669 Alpha virt. eigenvalues -- 2.08091 2.09213 2.14893 2.15316 2.15634 Alpha virt. eigenvalues -- 2.18608 2.23606 2.25569 2.26340 2.26682 Alpha virt. eigenvalues -- 2.27184 2.29074 2.30512 2.31179 2.39082 Alpha virt. eigenvalues -- 2.41740 2.42974 2.45813 2.46495 2.46875 Alpha virt. eigenvalues -- 2.47076 2.47328 2.52362 2.53306 2.53432 Alpha virt. eigenvalues -- 2.54335 2.54410 2.55254 2.56758 2.58321 Alpha virt. eigenvalues -- 2.58703 2.59584 2.61689 2.61774 2.63886 Alpha virt. eigenvalues -- 2.64226 2.68406 2.70184 2.70327 2.71476 Alpha virt. eigenvalues -- 2.75259 2.76891 2.78503 2.81079 2.81629 Alpha virt. eigenvalues -- 2.83070 2.83256 2.83867 2.84361 2.88557 Alpha virt. eigenvalues -- 2.90965 2.92488 2.92620 2.94093 2.98886 Alpha virt. eigenvalues -- 3.00088 3.01342 3.04001 3.07271 3.08115 Alpha virt. eigenvalues -- 3.08908 3.15023 3.16282 3.18301 3.25518 Alpha virt. eigenvalues -- 3.25805 3.26844 3.27368 3.29866 3.32892 Alpha virt. eigenvalues -- 3.39778 3.39831 3.48406 3.48983 3.51081 Alpha virt. eigenvalues -- 3.51125 3.52523 3.55846 3.60637 3.61704 Alpha virt. eigenvalues -- 3.75228 3.75256 3.88447 3.88711 3.88948 Alpha virt. eigenvalues -- 3.88992 3.89999 3.90124 3.95927 3.96006 Alpha virt. eigenvalues -- 4.11678 4.13364 4.28084 4.28339 4.76921 Alpha virt. eigenvalues -- 4.77241 4.77286 4.78408 4.88442 4.89068 Alpha virt. eigenvalues -- 5.05193 5.06047 5.08852 5.11205 5.22390 Alpha virt. eigenvalues -- 5.25068 5.30270 5.31660 5.68088 5.69251 Alpha virt. eigenvalues -- 5.92401 5.92491 23.92715 23.92778 23.99824 Alpha virt. eigenvalues -- 24.00480 24.06385 24.06417 35.65718 35.68305 Alpha virt. eigenvalues -- 50.09697 50.10482 50.16041 50.16178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.527897 0.487447 0.329448 -0.023248 -0.031093 -0.035042 2 O 0.487447 8.137885 -0.085887 0.000965 0.002525 0.011426 3 C 0.329448 -0.085887 4.996517 0.390044 0.391816 0.384052 4 H -0.023248 0.000965 0.390044 0.536171 -0.019492 -0.018230 5 H -0.031093 0.002525 0.391816 -0.019492 0.540021 -0.020222 6 H -0.035042 0.011426 0.384052 -0.018230 -0.020222 0.548374 7 C -0.000033 -0.000004 -0.000000 0.000000 0.000000 0.000000 8 O 0.469236 -0.098276 -0.087081 0.002042 0.006362 0.004988 9 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 13 O -0.000004 0.000001 -0.000000 0.000000 0.000000 0.000000 14 O -0.000005 -0.000007 -0.000000 -0.000000 0.000000 0.000000 15 N 0.001180 -0.000990 -0.000540 0.000085 0.000015 0.000032 16 H -0.021244 0.004202 0.003831 -0.000294 -0.000004 -0.000282 17 H 0.000063 -0.000035 -0.000004 0.000006 -0.000002 -0.000000 18 N 0.002001 -0.058100 -0.000611 0.000007 0.000062 0.000072 19 H -0.021235 0.108687 0.004612 -0.000131 -0.000512 -0.000080 20 H 0.000061 0.001054 -0.000013 0.000001 -0.000002 0.000005 21 H 0.000805 -0.000914 -0.000029 0.000002 0.000002 -0.000001 22 H 0.000774 -0.000643 -0.000033 0.000003 -0.000002 0.000002 23 C 0.001842 0.003043 0.000225 -0.000072 -0.000004 -0.000019 24 H 0.000586 -0.000807 -0.000154 0.000052 -0.000001 0.000014 25 H -0.000106 0.007236 0.000185 -0.000059 0.000008 -0.000020 26 H 0.000080 0.000207 0.000006 -0.000004 -0.000000 -0.000000 27 C 0.001516 0.001724 0.000202 -0.000001 -0.000020 -0.000049 28 H 0.000512 0.001494 -0.000104 0.000007 -0.000024 0.000022 29 H 0.000169 -0.000558 0.000138 -0.000007 0.000013 -0.000028 30 H 0.000084 -0.000086 0.000005 -0.000000 -0.000000 -0.000002 7 8 9 10 11 12 1 C -0.000033 0.469236 -0.000000 0.000000 0.000000 0.000000 2 O -0.000004 -0.098276 -0.000000 0.000000 0.000000 0.000000 3 C -0.000000 -0.087081 -0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.002042 0.000000 -0.000000 0.000000 0.000000 5 H 0.000000 0.006362 0.000000 -0.000000 -0.000000 -0.000000 6 H 0.000000 0.004988 0.000000 -0.000000 0.000000 -0.000000 7 C 4.527897 -0.000005 0.329448 -0.031093 -0.023248 -0.035042 8 O -0.000005 8.162886 -0.000000 0.000000 -0.000000 0.000000 9 C 0.329448 -0.000000 4.996517 0.391816 0.390044 0.384052 10 H -0.031093 0.000000 0.391816 0.540021 -0.019492 -0.020222 11 H -0.023248 -0.000000 0.390044 -0.019492 0.536171 -0.018230 12 H -0.035042 0.000000 0.384052 -0.020222 -0.018230 0.548374 13 O 0.487447 -0.000007 -0.085887 0.002525 0.000965 0.011426 14 O 0.469236 0.000001 -0.087081 0.006362 0.002042 0.004988 15 N 0.002001 -0.058025 -0.000611 0.000062 0.000007 0.000072 16 H 0.000805 0.108465 -0.000029 0.000002 0.000002 -0.000001 17 H 0.000061 0.001187 -0.000013 -0.000002 0.000001 0.000005 18 N 0.001180 -0.000908 -0.000540 0.000015 0.000085 0.000032 19 H 0.000774 0.004865 -0.000033 -0.000002 0.000003 0.000002 20 H 0.000063 -0.000044 -0.000004 -0.000002 0.000006 -0.000000 21 H -0.021244 -0.000668 0.003831 -0.000004 -0.000294 -0.000282 22 H -0.021235 -0.000815 0.004612 -0.000512 -0.000131 -0.000080 23 C 0.001516 0.001277 0.000202 -0.000020 -0.000001 -0.000049 24 H 0.000084 0.001437 0.000005 -0.000000 -0.000000 -0.000002 25 H 0.000169 -0.000636 0.000138 0.000013 -0.000007 -0.000028 26 H 0.000512 -0.000095 -0.000104 -0.000024 0.000007 0.000022 27 C 0.001842 0.002032 0.000225 -0.000004 -0.000072 -0.000019 28 H 0.000080 -0.000910 0.000006 -0.000000 -0.000004 -0.000000 29 H -0.000106 0.008498 0.000185 0.000008 -0.000059 -0.000020 30 H 0.000586 0.000221 -0.000154 -0.000001 0.000052 0.000014 13 14 15 16 17 18 1 C -0.000004 -0.000005 0.001180 -0.021244 0.000063 0.002001 2 O 0.000001 -0.000007 -0.000990 0.004202 -0.000035 -0.058100 3 C -0.000000 -0.000000 -0.000540 0.003831 -0.000004 -0.000611 4 H 0.000000 -0.000000 0.000085 -0.000294 0.000006 0.000007 5 H 0.000000 0.000000 0.000015 -0.000004 -0.000002 0.000062 6 H 0.000000 0.000000 0.000032 -0.000282 -0.000000 0.000072 7 C 0.487447 0.469236 0.002001 0.000805 0.000061 0.001180 8 O -0.000007 0.000001 -0.058025 0.108465 0.001187 -0.000908 9 C -0.085887 -0.087081 -0.000611 -0.000029 -0.000013 -0.000540 10 H 0.002525 0.006362 0.000062 0.000002 -0.000002 0.000015 11 H 0.000965 0.002042 0.000007 0.000002 0.000001 0.000085 12 H 0.011426 0.004988 0.000072 -0.000001 0.000005 0.000032 13 O 8.137885 -0.098276 -0.058100 -0.000914 0.001054 -0.000990 14 O -0.098276 8.162886 -0.000908 -0.000668 -0.000044 -0.058025 15 N -0.058100 -0.000908 6.403001 0.288680 0.362793 0.002342 16 H -0.000914 -0.000668 0.288680 0.368635 -0.013323 -0.001531 17 H 0.001054 -0.000044 0.362793 -0.013323 0.421979 -0.000022 18 N -0.000990 -0.058025 0.002342 -0.001531 -0.000022 6.403001 19 H -0.000643 -0.000815 -0.001877 0.003602 0.000044 0.285672 20 H -0.000035 0.001187 -0.000022 0.000033 -0.000000 0.362793 21 H 0.004202 0.108465 -0.001531 -0.000334 0.000033 0.288680 22 H 0.108687 0.004865 0.285672 -0.015370 -0.013213 -0.001877 23 C 0.001724 0.002032 0.256933 -0.023349 -0.026904 -0.001725 24 H -0.000086 0.000221 -0.023806 -0.005257 -0.004270 0.000009 25 H -0.000558 0.008498 -0.028440 -0.005074 0.005580 0.001161 26 H 0.001494 -0.000910 -0.023851 0.004996 -0.004568 0.000005 27 C 0.003043 0.001277 -0.001725 0.000619 0.000030 0.256933 28 H 0.000207 -0.000095 0.000005 -0.000004 -0.000000 -0.023851 29 H 0.007236 -0.000636 0.001161 0.001084 -0.000126 -0.028440 30 H -0.000807 0.001437 0.000009 0.000032 0.000000 -0.023806 19 20 21 22 23 24 1 C -0.021235 0.000061 0.000805 0.000774 0.001842 0.000586 2 O 0.108687 0.001054 -0.000914 -0.000643 0.003043 -0.000807 3 C 0.004612 -0.000013 -0.000029 -0.000033 0.000225 -0.000154 4 H -0.000131 0.000001 0.000002 0.000003 -0.000072 0.000052 5 H -0.000512 -0.000002 0.000002 -0.000002 -0.000004 -0.000001 6 H -0.000080 0.000005 -0.000001 0.000002 -0.000019 0.000014 7 C 0.000774 0.000063 -0.021244 -0.021235 0.001516 0.000084 8 O 0.004865 -0.000044 -0.000668 -0.000815 0.001277 0.001437 9 C -0.000033 -0.000004 0.003831 0.004612 0.000202 0.000005 10 H -0.000002 -0.000002 -0.000004 -0.000512 -0.000020 -0.000000 11 H 0.000003 0.000006 -0.000294 -0.000131 -0.000001 -0.000000 12 H 0.000002 -0.000000 -0.000282 -0.000080 -0.000049 -0.000002 13 O -0.000643 -0.000035 0.004202 0.108687 0.001724 -0.000086 14 O -0.000815 0.001187 0.108465 0.004865 0.002032 0.000221 15 N -0.001877 -0.000022 -0.001531 0.285672 0.256933 -0.023806 16 H 0.003602 0.000033 -0.000334 -0.015370 -0.023349 -0.005257 17 H 0.000044 -0.000000 0.000033 -0.013213 -0.026904 -0.004270 18 N 0.285672 0.362793 0.288680 -0.001877 -0.001725 0.000009 19 H 0.373898 -0.013213 -0.015370 -0.000395 0.000964 -0.000045 20 H -0.013213 0.421979 -0.013323 0.000044 0.000030 0.000000 21 H -0.015370 -0.013323 0.368635 0.003602 0.000619 0.000032 22 H -0.000395 0.000044 0.003602 0.373898 -0.023214 0.005098 23 C 0.000964 0.000030 0.000619 -0.023214 4.833457 0.405395 24 H -0.000045 0.000000 0.000032 0.005098 0.405395 0.515158 25 H 0.001123 -0.000126 0.001084 -0.004872 0.407259 -0.020157 26 H 0.000059 -0.000000 -0.000004 -0.005112 0.406313 -0.025446 27 C -0.023214 -0.026904 -0.023349 0.000964 0.000116 -0.000012 28 H -0.005112 -0.004568 0.004996 0.000059 -0.000016 0.000001 29 H -0.004872 0.005580 -0.005074 0.001123 -0.000086 -0.000023 30 H 0.005098 -0.004270 -0.005257 -0.000045 -0.000012 -0.000001 25 26 27 28 29 30 1 C -0.000106 0.000080 0.001516 0.000512 0.000169 0.000084 2 O 0.007236 0.000207 0.001724 0.001494 -0.000558 -0.000086 3 C 0.000185 0.000006 0.000202 -0.000104 0.000138 0.000005 4 H -0.000059 -0.000004 -0.000001 0.000007 -0.000007 -0.000000 5 H 0.000008 -0.000000 -0.000020 -0.000024 0.000013 -0.000000 6 H -0.000020 -0.000000 -0.000049 0.000022 -0.000028 -0.000002 7 C 0.000169 0.000512 0.001842 0.000080 -0.000106 0.000586 8 O -0.000636 -0.000095 0.002032 -0.000910 0.008498 0.000221 9 C 0.000138 -0.000104 0.000225 0.000006 0.000185 -0.000154 10 H 0.000013 -0.000024 -0.000004 -0.000000 0.000008 -0.000001 11 H -0.000007 0.000007 -0.000072 -0.000004 -0.000059 0.000052 12 H -0.000028 0.000022 -0.000019 -0.000000 -0.000020 0.000014 13 O -0.000558 0.001494 0.003043 0.000207 0.007236 -0.000807 14 O 0.008498 -0.000910 0.001277 -0.000095 -0.000636 0.001437 15 N -0.028440 -0.023851 -0.001725 0.000005 0.001161 0.000009 16 H -0.005074 0.004996 0.000619 -0.000004 0.001084 0.000032 17 H 0.005580 -0.004568 0.000030 -0.000000 -0.000126 0.000000 18 N 0.001161 0.000005 0.256933 -0.023851 -0.028440 -0.023806 19 H 0.001123 0.000059 -0.023214 -0.005112 -0.004872 0.005098 20 H -0.000126 -0.000000 -0.026904 -0.004568 0.005580 -0.004270 21 H 0.001084 -0.000004 -0.023349 0.004996 -0.005074 -0.005257 22 H -0.004872 -0.005112 0.000964 0.000059 0.001123 -0.000045 23 C 0.407259 0.406313 0.000116 -0.000016 -0.000086 -0.000012 24 H -0.020157 -0.025446 -0.000012 0.000001 -0.000023 -0.000001 25 H 0.492787 -0.020536 -0.000086 -0.000023 0.000643 -0.000023 26 H -0.020536 0.515027 -0.000016 -0.000001 -0.000023 0.000001 27 C -0.000086 -0.000016 4.833457 0.406313 0.407259 0.405395 28 H -0.000023 -0.000001 0.406313 0.515027 -0.020536 -0.025446 29 H 0.000643 -0.000023 0.407259 -0.020536 0.492787 -0.020157 30 H -0.000023 0.000001 0.405395 -0.025446 -0.020157 0.515158 Mulliken charges: 1 1 C 0.308308 2 O -0.521590 3 C -0.326625 4 H 0.132152 5 H 0.130555 6 H 0.124989 7 C 0.308308 8 O -0.526028 9 C -0.326625 10 H 0.130555 11 H 0.132152 12 H 0.124989 13 O -0.521590 14 O -0.526028 15 N -0.403623 16 H 0.302691 17 H 0.269692 18 N -0.403623 19 H 0.298147 20 H 0.269692 21 H 0.302691 22 H 0.298147 23 C -0.247478 24 H 0.151976 25 H 0.154868 26 H 0.151966 27 C -0.247478 28 H 0.151966 29 H 0.154868 30 H 0.151976 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.308308 2 O -0.521590 3 C 0.061071 7 C 0.308308 8 O -0.526028 9 C 0.061071 13 O -0.521590 14 O -0.526028 15 N 0.466907 18 N 0.466907 23 C 0.211331 27 C 0.211331 APT charges: 1 1 C 1.379170 2 O -1.180372 3 C -0.088585 4 H 0.006885 5 H 0.006192 6 H -0.005053 7 C 1.379170 8 O -1.196822 9 C -0.088585 10 H 0.006192 11 H 0.006885 12 H -0.005053 13 O -1.180372 14 O -1.196822 15 N -0.690769 16 H 0.618655 17 H 0.210712 18 N -0.690769 19 H 0.612592 20 H 0.210712 21 H 0.618655 22 H 0.612592 23 C 0.237627 24 H 0.017470 25 H 0.054650 26 H 0.017648 27 C 0.237627 28 H 0.017648 29 H 0.054650 30 H 0.017470 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.379170 2 O -1.180372 3 C -0.080561 7 C 1.379170 8 O -1.196822 9 C -0.080561 13 O -1.180372 14 O -1.196822 15 N 0.751190 18 N 0.751190 23 C 0.327395 27 C 0.327395 Electronic spatial extent (au): = 3226.9774 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3160 YY= -81.5504 ZZ= -87.3266 XY= 0.7646 XZ= 0.9809 YZ= -0.4309 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.7483 YY= -7.4861 ZZ= -13.2622 XY= 0.7646 XZ= 0.9809 YZ= -0.4309 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -592.7206 YYYY= -356.5578 ZZZZ= -3023.9827 XXXY= -35.8378 XXXZ= 7.6641 YYYX= -14.1771 YYYZ= -2.9657 ZZZX= 11.8142 ZZZY= -7.6294 XXYY= -150.1413 XXZZ= -625.3076 YYZZ= -638.2737 XXYZ= 0.8727 YYXZ= -5.0128 ZZXY= 32.2263 N-N= 7.988528402179D+02 E-N=-3.122172373108D+03 KE= 6.477225263247D+02 Symmetry AG KE= 3.237912154907D+02 Symmetry AU KE= 3.239313108340D+02 Exact polarizability: 101.968 -7.290 104.812 0.608 -0.558 139.170 Approx polarizability: 96.056 -11.054 112.912 0.466 -0.511 111.809 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 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 -0.000004460 0.000017982 0.000003604 2 8 0.000013165 -0.000008911 0.000029539 3 6 0.000000662 0.000000533 -0.000000473 4 1 0.000001484 0.000001060 0.000000289 5 1 -0.000000673 0.000000808 0.000001499 6 1 -0.000000495 0.000003228 0.000000110 7 6 0.000004460 -0.000017982 -0.000003604 8 8 0.000006993 -0.000001196 -0.000004704 9 6 -0.000000662 -0.000000533 0.000000473 10 1 0.000000673 -0.000000808 -0.000001499 11 1 -0.000001484 -0.000001060 -0.000000289 12 1 0.000000495 -0.000003228 -0.000000110 13 8 -0.000013165 0.000008911 -0.000029539 14 8 -0.000006993 0.000001196 0.000004704 15 7 0.000142784 0.000080956 0.000136864 16 1 -0.000020052 -0.000005956 -0.000008098 17 1 0.000003080 0.000002325 0.000004249 18 7 -0.000142784 -0.000080956 -0.000136864 19 1 0.000135289 0.000090489 0.000117385 20 1 -0.000003080 -0.000002325 -0.000004249 21 1 0.000020052 0.000005956 0.000008098 22 1 -0.000135289 -0.000090489 -0.000117385 23 6 0.000019087 0.000010096 0.000025772 24 1 -0.000000576 0.000006072 -0.000002048 25 1 -0.000000004 -0.000000416 0.000000100 26 1 -0.000000337 -0.000001193 -0.000000714 27 6 -0.000019087 -0.000010096 -0.000025772 28 1 0.000000337 0.000001193 0.000000714 29 1 0.000000004 0.000000416 -0.000000100 30 1 0.000000576 -0.000006072 0.000002048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142784 RMS 0.000044529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00005 0.00006 0.00013 0.00037 0.00038 Eigenvalues --- 0.00051 0.00053 0.00149 0.00151 0.00159 Eigenvalues --- 0.00233 0.00288 0.00298 0.00320 0.00439 Eigenvalues --- 0.00547 0.00730 0.01058 0.01474 0.01485 Eigenvalues --- 0.01703 0.01904 0.03902 0.04030 0.04069 Eigenvalues --- 0.04198 0.04369 0.04976 0.05284 0.05618 Eigenvalues --- 0.07968 0.08053 0.08221 0.09112 0.09355 Eigenvalues --- 0.09413 0.09437 0.09537 0.09550 0.09677 Eigenvalues --- 0.10373 0.10453 0.11952 0.12031 0.12138 Eigenvalues --- 0.12480 0.13401 0.13977 0.14430 0.14657 Eigenvalues --- 0.17030 0.17396 0.18086 0.18461 0.23050 Eigenvalues --- 0.23326 0.27203 0.27377 0.32445 0.32723 Eigenvalues --- 0.39757 0.40124 0.48898 0.49503 0.65229 Eigenvalues --- 0.65546 0.70747 0.71794 0.75571 0.77145 Eigenvalues --- 0.77881 0.80457 0.83227 0.84604 0.86364 Eigenvalues --- 0.88077 0.91418 0.92199 1.05778 1.07072 Eigenvalues --- 1.11470 1.11985 1.35433 1.36929 RFO step: Lambda=-5.00109370D-07 EMin= 5.32334616D-05 ClnCor: largest displacement from symmetrization is 9.61D-11 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000017 0.000013 0.000064 Ang= -0.01 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.03359 -0.00000 0.00000 0.00061 0.00075 0.03434 Y1 -0.00882 0.00002 0.00000 0.00069 0.00088 -0.00795 Z1 -5.44437 0.00000 0.00000 -0.00006 -0.00006 -5.44443 X2 0.87051 0.00001 0.00000 0.00031 0.00017 0.87067 Y2 -1.94660 -0.00001 0.00000 0.00055 0.00059 -1.94601 Z2 -4.35380 0.00003 0.00000 -0.00005 -0.00009 -4.35389 X3 -0.02372 0.00000 0.00000 -0.00037 -0.00016 -0.02387 Y3 0.00905 0.00000 0.00000 -0.00015 0.00014 0.00919 Z3 -8.31408 -0.00000 0.00000 -0.00005 -0.00005 -8.31413 X4 -1.98588 0.00000 0.00000 0.00032 0.00053 -1.98536 Y4 -0.14612 0.00000 0.00000 -0.01382 -0.01326 -0.15938 Z4 -8.94273 0.00000 0.00000 0.00103 0.00098 -8.94175 X5 0.70589 -0.00000 0.00000 -0.01263 -0.01217 0.69371 Y5 1.80569 0.00000 0.00000 0.00429 0.00451 1.81020 Z5 -9.01653 0.00000 0.00000 -0.00122 -0.00114 -9.01767 X6 1.06055 -0.00000 0.00000 0.00910 0.00914 1.06968 Y6 -1.55792 0.00000 0.00000 0.00631 0.00649 -1.55143 Z6 -9.09189 0.00000 0.00000 0.00010 0.00007 -9.09181 X7 -0.03359 0.00000 0.00000 -0.00061 -0.00075 -0.03434 Y7 0.00882 -0.00002 0.00000 -0.00069 -0.00088 0.00795 Z7 5.44437 -0.00000 0.00000 0.00006 0.00006 5.44443 X8 -0.79672 0.00001 0.00000 0.00096 0.00132 -0.79540 Y8 1.92617 -0.00000 0.00000 0.00084 0.00109 1.92726 Z8 -4.33510 -0.00000 0.00000 -0.00009 -0.00004 -4.33514 X9 0.02372 -0.00000 0.00000 0.00037 0.00016 0.02387 Y9 -0.00905 -0.00000 0.00000 0.00015 -0.00014 -0.00919 Z9 8.31408 0.00000 0.00000 0.00005 0.00005 8.31413 X10 -0.70589 0.00000 0.00000 0.01263 0.01217 -0.69371 Y10 -1.80569 -0.00000 0.00000 -0.00429 -0.00451 -1.81020 Z10 9.01653 -0.00000 0.00000 0.00122 0.00114 9.01767 X11 1.98588 -0.00000 0.00000 -0.00032 -0.00053 1.98536 Y11 0.14612 -0.00000 0.00000 0.01382 0.01326 0.15938 Z11 8.94273 -0.00000 0.00000 -0.00103 -0.00098 8.94175 X12 -1.06055 0.00000 0.00000 -0.00910 -0.00914 -1.06968 Y12 1.55792 -0.00000 0.00000 -0.00631 -0.00649 1.55143 Z12 9.09189 -0.00000 0.00000 -0.00010 -0.00007 9.09181 X13 -0.87051 -0.00001 0.00000 -0.00031 -0.00017 -0.87067 Y13 1.94660 0.00001 0.00000 -0.00055 -0.00059 1.94601 Z13 4.35380 -0.00003 0.00000 0.00005 0.00009 4.35389 X14 0.79672 -0.00001 0.00000 -0.00096 -0.00132 0.79540 Y14 -1.92617 0.00000 0.00000 -0.00084 -0.00109 -1.92726 Z14 4.33510 0.00000 0.00000 0.00009 0.00004 4.33514 X15 -3.14535 0.00014 0.00000 0.00070 0.00083 -3.14452 Y15 1.04742 0.00008 0.00000 0.00141 0.00181 1.04923 Z15 -0.01560 0.00014 0.00000 -0.00009 -0.00014 -0.01573 X16 -2.06078 -0.00002 0.00000 0.00091 0.00114 -2.05964 Y16 1.44425 -0.00001 0.00000 0.00119 0.00152 1.44576 Z16 -1.67441 -0.00001 0.00000 0.00001 0.00001 -1.67440 X17 -4.66678 0.00000 0.00000 0.00106 0.00135 -4.66543 Y17 2.21917 0.00000 0.00000 0.00189 0.00249 2.22166 Z17 -0.03482 0.00000 0.00000 -0.00009 -0.00014 -0.03496 X18 3.14535 -0.00014 0.00000 -0.00070 -0.00083 3.14452 Y18 -1.04742 -0.00008 0.00000 -0.00141 -0.00181 -1.04923 Z18 0.01560 -0.00014 0.00000 0.00009 0.00014 0.01573 X19 2.09037 0.00014 0.00000 0.00025 0.00010 2.09047 Y19 -1.45871 0.00009 0.00000 -0.00004 -0.00025 -1.45896 Z19 -1.65622 0.00012 0.00000 -0.00003 -0.00003 -1.65624 X20 4.66678 -0.00000 0.00000 -0.00106 -0.00135 4.66543 Y20 -2.21917 -0.00000 0.00000 -0.00189 -0.00249 -2.22166 Z20 0.03482 -0.00000 0.00000 0.00009 0.00014 0.03496 X21 2.06078 0.00002 0.00000 -0.00091 -0.00114 2.05964 Y21 -1.44425 0.00001 0.00000 -0.00119 -0.00152 -1.44576 Z21 1.67441 0.00001 0.00000 -0.00001 -0.00001 1.67440 X22 -2.09037 -0.00014 0.00000 -0.00025 -0.00010 -2.09047 Y22 1.45871 -0.00009 0.00000 0.00004 0.00025 1.45896 Z22 1.65622 -0.00012 0.00000 0.00003 0.00003 1.65624 X23 -3.95488 0.00002 0.00000 -0.00013 -0.00034 -3.95522 Y23 -1.62524 0.00001 0.00000 0.00165 0.00216 -1.62308 Z23 -0.01057 0.00003 0.00000 -0.00042 -0.00058 -0.01115 X24 -5.02893 -0.00000 0.00000 -0.00003 -0.00025 -5.02918 Y24 -2.02613 0.00001 0.00000 0.00214 0.00284 -2.02329 Z24 -1.71916 -0.00000 0.00000 -0.00060 -0.00080 -1.71996 X25 -2.28077 -0.00000 0.00000 -0.00049 -0.00086 -2.28163 Y25 -2.81431 -0.00000 0.00000 0.00115 0.00144 -2.81286 Z25 0.03939 0.00000 0.00000 -0.00028 -0.00044 0.03896 X26 -5.10284 -0.00000 0.00000 -0.00047 -0.00077 -5.10361 Y26 -1.99755 -0.00000 0.00000 0.00188 0.00248 -1.99508 Z26 1.65594 -0.00000 0.00000 -0.00061 -0.00081 1.65513 X27 3.95488 -0.00002 0.00000 0.00013 0.00034 3.95522 Y27 1.62524 -0.00001 0.00000 -0.00165 -0.00216 1.62308 Z27 0.01057 -0.00003 0.00000 0.00042 0.00058 0.01115 X28 5.10284 0.00000 0.00000 0.00047 0.00077 5.10361 Y28 1.99755 0.00000 0.00000 -0.00188 -0.00248 1.99508 Z28 -1.65594 0.00000 0.00000 0.00061 0.00081 -1.65513 X29 2.28077 0.00000 0.00000 0.00049 0.00086 2.28163 Y29 2.81431 0.00000 0.00000 -0.00115 -0.00144 2.81286 Z29 -0.03939 -0.00000 0.00000 0.00028 0.00044 -0.03896 X30 5.02893 0.00000 0.00000 0.00003 0.00025 5.02918 Y30 2.02613 -0.00001 0.00000 -0.00214 -0.00284 2.02329 Z30 1.71916 0.00000 0.00000 0.00060 0.00080 1.71996 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.013261 0.001800 NO RMS Displacement 0.003390 0.001200 NO Predicted change in Energy=-2.652552D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018170 -0.004205 -2.881068 2 8 0 0.460739 -1.029784 -2.303978 3 6 0 -0.012632 0.004862 -4.399646 4 1 0 -1.050606 -0.084339 -4.731771 5 1 0 0.367098 0.957917 -4.771945 6 1 0 0.566051 -0.820981 -4.811180 7 6 0 -0.018170 0.004205 2.881068 8 8 0 -0.420909 1.019862 -2.294057 9 6 0 0.012632 -0.004862 4.399646 10 1 0 -0.367098 -0.957917 4.771945 11 1 0 1.050606 0.084339 4.731771 12 1 0 -0.566051 0.820981 4.811180 13 8 0 -0.460739 1.029784 2.303978 14 8 0 0.420909 -1.019862 2.294057 15 7 0 -1.664008 0.555231 -0.008326 16 1 0 -1.089915 0.765065 -0.886055 17 1 0 -2.468840 1.175651 -0.018500 18 7 0 1.664008 -0.555231 0.008326 19 1 0 1.106228 -0.772051 -0.876446 20 1 0 2.468840 -1.175651 0.018500 21 1 0 1.089915 -0.765065 0.886055 22 1 0 -1.106228 0.772051 0.876446 23 6 0 -2.093013 -0.858895 -0.005902 24 1 0 -2.661325 -1.070679 -0.910165 25 1 0 -1.207387 -1.488503 0.020614 26 1 0 -2.700716 -1.055749 0.875857 27 6 0 2.093013 0.858895 0.005902 28 1 0 2.700716 1.055749 -0.875857 29 1 0 1.207387 1.488503 -0.020614 30 1 0 2.661325 1.070679 0.910165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.257263 0.000000 3 C 1.518917 2.384617 0.000000 4 H 2.138645 3.012010 1.093459 0.000000 5 H 2.150081 3.170266 1.091383 1.760056 0.000000 6 H 2.166247 2.518084 1.089152 1.778349 1.790419 7 C 5.762257 5.308784 7.280716 7.683038 7.721827 8 O 1.259400 2.231244 2.372851 2.749223 2.600908 9 C 7.280716 6.796311 8.799334 9.193452 9.228796 10 H 7.721827 7.124547 9.228796 9.568225 9.761932 11 H 7.683038 7.147795 9.193452 9.695471 9.568225 12 H 7.758410 7.423281 9.263457 9.598036 9.629424 13 O 5.308784 5.130711 6.796311 7.147795 7.124547 14 O 5.289204 4.598218 6.785549 7.238979 7.337772 15 N 3.375699 3.506685 4.723732 4.805855 5.194191 16 H 2.408258 2.763425 3.752835 3.938599 4.154542 17 H 3.971345 4.320855 5.157339 5.080737 5.539422 18 N 3.370609 2.649491 4.749215 5.482643 5.179052 19 H 2.406650 1.587744 3.777351 4.470840 4.325970 20 H 3.973105 3.073703 5.203011 6.011865 5.649583 21 H 3.989832 3.262246 5.454084 6.050222 5.958532 22 H 3.998219 3.977070 5.442580 5.673499 5.840339 23 C 3.667992 3.439768 4.937514 4.901059 5.662872 24 H 3.493067 3.419309 4.510969 4.262857 5.310357 25 H 3.482081 2.897723 4.816252 4.957965 5.606479 26 H 4.755268 4.484063 6.015116 5.925537 6.735280 27 C 3.658485 3.401025 4.957012 5.763469 5.080986 28 H 3.512894 3.377347 4.569870 5.499117 4.542560 29 H 3.438693 3.480374 4.781794 5.455947 4.854148 30 H 4.745008 4.425521 6.039877 6.851565 6.128831 6 7 8 9 10 6 H 0.000000 7 C 7.758410 0.000000 8 O 3.270887 5.289204 0.000000 9 C 9.263457 1.518917 6.785549 0.000000 10 H 9.629424 2.150081 7.337772 1.091383 0.000000 11 H 9.598036 2.138645 7.238979 1.093459 1.760056 12 H 9.826876 2.166247 7.109501 1.089152 1.790419 13 O 7.423281 1.257263 4.598218 2.384617 3.170266 14 O 7.109501 1.259400 5.091161 2.372851 2.600908 15 N 5.471246 3.370609 2.643056 4.749215 5.179052 16 H 4.545808 3.989832 1.579544 5.454084 5.958532 17 H 6.013891 3.973105 3.065363 5.203011 5.649583 18 N 4.950127 3.375699 3.482637 4.723732 5.194191 19 H 3.971941 3.998219 2.748221 5.442580 5.840339 20 H 5.203095 3.971345 4.303353 5.157339 5.539422 21 H 5.721542 2.408258 3.947362 3.752835 4.154542 22 H 6.138677 2.406650 3.253177 3.777351 4.325970 23 C 5.492063 3.658485 3.400193 4.957012 5.080986 24 H 5.069144 4.745008 3.362288 6.039877 6.128831 25 H 5.190077 3.438693 3.502591 4.781794 4.854148 26 H 6.562718 3.512894 4.421994 4.569870 4.542560 27 C 5.325211 3.667992 3.411089 4.937514 5.662872 28 H 4.854449 4.755268 3.428866 6.015116 6.735280 29 H 5.356729 3.482081 2.835403 4.816252 5.606479 30 H 6.379838 3.493067 4.446323 4.510969 5.310357 11 12 13 14 15 11 H 0.000000 12 H 1.778349 0.000000 13 O 3.012010 2.518084 0.000000 14 O 2.749223 3.270887 2.231244 0.000000 15 N 5.482643 4.950127 2.649491 3.482637 0.000000 16 H 6.050222 5.721542 3.262246 3.947362 1.069590 17 H 6.011865 5.203095 3.073703 4.303353 1.016257 18 N 4.805855 5.471246 3.506685 2.643056 3.508432 19 H 5.673499 6.138677 3.977070 3.253177 3.192102 20 H 5.080737 6.013891 4.320855 3.065363 4.480748 21 H 3.938599 4.545808 2.763425 1.579544 3.182325 22 H 4.470840 3.971941 1.587744 2.748221 1.068153 23 C 5.763469 5.325211 3.401025 3.411089 1.477769 24 H 6.851565 6.379838 4.425521 4.446323 2.109867 25 H 5.455947 5.356729 3.480374 2.835403 2.094323 26 H 5.499117 4.854449 3.377347 3.428866 2.109928 27 C 4.901059 5.492063 3.439768 3.400193 3.769300 28 H 5.925537 6.562718 4.484063 4.421994 4.478163 29 H 4.957965 5.190077 2.897723 3.502591 3.019281 30 H 4.262857 5.069144 3.419309 3.362288 4.451721 16 17 18 19 20 16 H 0.000000 17 H 1.680079 0.000000 18 N 3.182325 4.480748 0.000000 19 H 2.680646 4.160616 1.068153 0.000000 20 H 4.153232 5.469065 1.016257 1.679444 0.000000 21 H 3.198958 4.153232 1.069590 1.762590 1.680079 22 H 1.762590 1.679444 3.192102 3.217428 4.160616 23 C 2.101933 2.069005 3.769300 3.316705 4.572902 24 H 2.416582 2.424482 4.451721 3.779520 5.214598 25 H 2.431958 2.947967 3.019281 2.582796 3.689516 26 H 3.002395 2.415116 4.478163 4.200461 5.241540 27 C 3.306875 4.572902 1.477769 2.100540 2.069005 28 H 3.801774 5.241540 2.109928 2.425540 2.415116 29 H 2.559286 3.689516 2.094323 2.419253 2.947967 30 H 4.170325 5.214598 2.109867 3.000993 2.424482 21 22 23 24 25 21 H 0.000000 22 H 2.680646 0.000000 23 C 3.306875 2.100540 0.000000 24 H 4.170325 3.000993 1.088817 0.000000 25 H 2.559286 2.419253 1.086942 1.776194 0.000000 26 H 3.801774 2.425540 1.088831 1.786519 1.774471 27 C 2.101933 3.316705 4.524793 5.212118 4.050078 28 H 3.002395 4.200461 5.234741 5.768393 4.748699 29 H 2.431958 2.582796 4.050078 4.723097 3.833458 30 H 2.416582 3.779520 5.212118 6.019105 4.723097 26 27 28 29 30 26 H 0.000000 27 C 5.234741 0.000000 28 H 6.058250 1.088831 0.000000 29 H 4.748699 1.086942 1.774471 0.000000 30 H 5.768393 1.088817 1.786519 1.776194 0.000000 Stoichiometry C6H18N2O4 Framework group CI[X(C6H18N2O4)] Deg. of freedom 42 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018170 -0.004205 -2.881068 2 8 0 0.460739 -1.029784 -2.303978 3 6 0 -0.012632 0.004862 -4.399646 4 1 0 -1.050606 -0.084339 -4.731771 5 1 0 0.367098 0.957917 -4.771945 6 1 0 0.566051 -0.820981 -4.811180 7 6 0 -0.018170 0.004205 2.881068 8 8 0 -0.420909 1.019862 -2.294057 9 6 0 0.012632 -0.004862 4.399646 10 1 0 -0.367098 -0.957917 4.771945 11 1 0 1.050606 0.084339 4.731771 12 1 0 -0.566051 0.820981 4.811180 13 8 0 -0.460739 1.029784 2.303978 14 8 0 0.420909 -1.019862 2.294057 15 7 0 -1.664008 0.555231 -0.008326 16 1 0 -1.089915 0.765065 -0.886055 17 1 0 -2.468840 1.175651 -0.018500 18 7 0 1.664008 -0.555231 0.008326 19 1 0 1.106228 -0.772051 -0.876446 20 1 0 2.468840 -1.175651 0.018500 21 1 0 1.089915 -0.765065 0.886055 22 1 0 -1.106228 0.772051 0.876446 23 6 0 -2.093013 -0.858895 -0.005902 24 1 0 -2.661325 -1.070679 -0.910165 25 1 0 -1.207387 -1.488503 0.020614 26 1 0 -2.700716 -1.055749 0.875857 27 6 0 2.093013 0.858895 0.005902 28 1 0 2.700716 1.055749 -0.875857 29 1 0 1.207387 1.488503 -0.020614 30 1 0 2.661325 1.070679 0.910165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4104632 0.4021532 0.3626456 Standard basis: 6-311G(d,p) (5D, 7F) There are 168 symmetry adapted cartesian basis functions of AG symmetry. There are 168 symmetry adapted cartesian basis functions of AU symmetry. There are 162 symmetry adapted basis functions of AG symmetry. There are 162 symmetry adapted basis functions of AU symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 798.8876763791 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+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 = 798.8675888066 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ 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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.64D-03 NBF= 162 162 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 162 162 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 0.000026 0.000135 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) Virtual (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14546412. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2173. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2198 296. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 2110 503. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.947966723 A.U. after 12 cycles NFock= 12 Conv=0.39D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) 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 symmetry-blocked form, NReq=4158275646. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 48. 48 vectors produced by pass 0 Test12= 2.85D-14 2.08D-09 XBig12= 3.77D+01 1.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.85D-14 2.08D-09 XBig12= 5.93D+00 4.39D-01. 48 vectors produced by pass 2 Test12= 2.85D-14 2.08D-09 XBig12= 2.82D-01 5.99D-02. 48 vectors produced by pass 3 Test12= 2.85D-14 2.08D-09 XBig12= 8.87D-03 1.22D-02. 48 vectors produced by pass 4 Test12= 2.85D-14 2.08D-09 XBig12= 1.66D-04 2.28D-03. 48 vectors produced by pass 5 Test12= 2.85D-14 2.08D-09 XBig12= 2.17D-06 2.28D-04. 44 vectors produced by pass 6 Test12= 2.85D-14 2.08D-09 XBig12= 2.00D-08 1.27D-05. 14 vectors produced by pass 7 Test12= 2.85D-14 2.08D-09 XBig12= 1.67D-10 1.00D-06. 3 vectors produced by pass 8 Test12= 2.85D-14 2.08D-09 XBig12= 1.37D-12 1.08D-07. 3 vectors produced by pass 9 Test12= 2.85D-14 2.08D-09 XBig12= 1.16D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.83D-15 Solved reduced A of dimension 352 with 48 vectors. Isotropic polarizability for W= 0.000000 115.31 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. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 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 -0.000000467 0.000002938 0.000000177 2 8 -0.000000139 0.000002000 -0.000001259 3 6 -0.000002766 0.000006519 -0.000010517 4 1 0.000014796 0.000002694 0.000003919 5 1 -0.000004626 -0.000011692 0.000004089 6 1 -0.000005948 0.000010797 0.000002525 7 6 0.000000467 -0.000002938 -0.000000177 8 8 0.000001093 0.000002397 0.000001064 9 6 0.000002766 -0.000006519 0.000010517 10 1 0.000004626 0.000011692 -0.000004089 11 1 -0.000014796 -0.000002694 -0.000003919 12 1 0.000005948 -0.000010797 -0.000002525 13 8 0.000000139 -0.000002000 0.000001259 14 8 -0.000001093 -0.000002397 -0.000001064 15 7 0.000000255 0.000001075 0.000000118 16 1 0.000000244 0.000000420 0.000000308 17 1 0.000000191 0.000000490 0.000000292 18 7 -0.000000255 -0.000001075 -0.000000118 19 1 0.000000003 0.000000180 -0.000000297 20 1 -0.000000191 -0.000000490 -0.000000292 21 1 -0.000000244 -0.000000420 -0.000000308 22 1 -0.000000003 -0.000000180 0.000000297 23 6 -0.000000274 0.000000902 -0.000000973 24 1 -0.000000166 0.000000826 -0.000000450 25 1 -0.000000104 0.000000399 -0.000000481 26 1 -0.000000223 0.000000246 -0.000000479 27 6 0.000000274 -0.000000902 0.000000973 28 1 0.000000223 -0.000000246 0.000000479 29 1 0.000000104 -0.000000399 0.000000481 30 1 0.000000166 -0.000000826 0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014796 RMS 0.000004119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. DE= -2.71D-07 DEPred=-2.65D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.22D-02 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00006 0.00006 0.00013 0.00037 0.00037 Eigenvalues --- 0.00051 0.00052 0.00149 0.00150 0.00158 Eigenvalues --- 0.00232 0.00288 0.00297 0.00320 0.00439 Eigenvalues --- 0.00546 0.00731 0.01057 0.01472 0.01483 Eigenvalues --- 0.01703 0.01905 0.03903 0.04029 0.04070 Eigenvalues --- 0.04197 0.04368 0.04977 0.05282 0.05616 Eigenvalues --- 0.07970 0.08052 0.08220 0.09113 0.09355 Eigenvalues --- 0.09413 0.09437 0.09537 0.09550 0.09678 Eigenvalues --- 0.10373 0.10453 0.11954 0.12033 0.12136 Eigenvalues --- 0.12479 0.13404 0.13981 0.14433 0.14660 Eigenvalues --- 0.17032 0.17397 0.18085 0.18460 0.23050 Eigenvalues --- 0.23326 0.27212 0.27386 0.32444 0.32722 Eigenvalues --- 0.39755 0.40122 0.48911 0.49514 0.65225 Eigenvalues --- 0.65542 0.70812 0.71859 0.75581 0.77151 Eigenvalues --- 0.77884 0.80449 0.83221 0.84598 0.86365 Eigenvalues --- 0.88073 0.91430 0.92220 1.05780 1.07076 Eigenvalues --- 1.11471 1.11985 1.35438 1.36930 RFO step: Lambda= 0.00000000D+00 EMin= 5.52249388D-05 ClnCor: largest displacement from symmetrization is 1.25D-10 for atom 10. Quintic linear search produced a step of 0.04627. ClnCor: largest displacement from symmetrization is 2.78D-17 for atom 11. B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000003 0.000002 0.000012 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.03434 -0.00000 0.00003 0.00011 0.00017 0.03451 Y1 -0.00795 0.00000 0.00004 0.00011 0.00018 -0.00777 Z1 -5.44443 0.00000 -0.00000 -0.00001 -0.00001 -5.44444 X2 0.87067 -0.00000 0.00001 -0.00000 -0.00002 0.87065 Y2 -1.94601 0.00000 0.00003 0.00004 0.00007 -1.94594 Z2 -4.35389 -0.00000 -0.00000 -0.00005 -0.00006 -4.35395 X3 -0.02387 -0.00000 -0.00001 -0.00009 -0.00006 -0.02393 Y3 0.00919 0.00001 0.00001 -0.00001 0.00005 0.00924 Z3 -8.31413 -0.00001 -0.00000 -0.00001 -0.00001 -8.31414 X4 -1.98536 0.00001 0.00002 0.00009 0.00015 -1.98521 Y4 -0.15938 0.00000 -0.00061 -0.00246 -0.00297 -0.16235 Z4 -8.94175 0.00000 0.00005 0.00021 0.00025 -8.94150 X5 0.69371 -0.00000 -0.00056 -0.00231 -0.00279 0.69092 Y5 1.81020 -0.00001 0.00021 0.00074 0.00098 1.81119 Z5 -9.01767 0.00000 -0.00005 -0.00021 -0.00024 -9.01791 X6 1.06968 -0.00001 0.00042 0.00158 0.00200 1.07169 Y6 -1.55143 0.00001 0.00030 0.00121 0.00153 -1.54989 Z6 -9.09181 0.00000 0.00000 -0.00002 -0.00002 -9.09183 X7 -0.03434 0.00000 -0.00003 -0.00011 -0.00017 -0.03451 Y7 0.00795 -0.00000 -0.00004 -0.00011 -0.00018 0.00777 Z7 5.44443 -0.00000 0.00000 0.00001 0.00001 5.44444 X8 -0.79540 0.00000 0.00006 0.00025 0.00037 -0.79503 Y8 1.92726 0.00000 0.00005 0.00014 0.00024 1.92750 Z8 -4.33514 0.00000 -0.00000 0.00002 0.00003 -4.33511 X9 0.02387 0.00000 0.00001 0.00009 0.00006 0.02393 Y9 -0.00919 -0.00001 -0.00001 0.00001 -0.00005 -0.00924 Z9 8.31413 0.00001 0.00000 0.00001 0.00001 8.31414 X10 -0.69371 0.00000 0.00056 0.00231 0.00279 -0.69092 Y10 -1.81020 0.00001 -0.00021 -0.00074 -0.00098 -1.81119 Z10 9.01767 -0.00000 0.00005 0.00021 0.00024 9.01791 X11 1.98536 -0.00001 -0.00002 -0.00009 -0.00015 1.98521 Y11 0.15938 -0.00000 0.00061 0.00246 0.00297 0.16235 Z11 8.94175 -0.00000 -0.00005 -0.00021 -0.00025 8.94150 X12 -1.06968 0.00001 -0.00042 -0.00158 -0.00200 -1.07169 Y12 1.55143 -0.00001 -0.00030 -0.00121 -0.00153 1.54989 Z12 9.09181 -0.00000 -0.00000 0.00002 0.00002 9.09183 X13 -0.87067 0.00000 -0.00001 0.00000 0.00002 -0.87065 Y13 1.94601 -0.00000 -0.00003 -0.00004 -0.00007 1.94594 Z13 4.35389 0.00000 0.00000 0.00005 0.00006 4.35395 X14 0.79540 -0.00000 -0.00006 -0.00025 -0.00037 0.79503 Y14 -1.92726 -0.00000 -0.00005 -0.00014 -0.00024 -1.92750 Z14 4.33514 -0.00000 0.00000 -0.00002 -0.00003 4.33511 X15 -3.14452 0.00000 0.00004 0.00006 0.00013 -3.14439 Y15 1.04923 0.00000 0.00008 0.00021 0.00037 1.04960 Z15 -0.01573 0.00000 -0.00001 -0.00004 -0.00005 -0.01579 X16 -2.05964 0.00000 0.00005 0.00014 0.00024 -2.05940 Y16 1.44576 0.00000 0.00007 0.00017 0.00030 1.44606 Z16 -1.67440 0.00000 0.00000 0.00001 0.00001 -1.67439 X17 -4.66543 0.00000 0.00006 0.00013 0.00024 -4.66519 Y17 2.22166 0.00000 0.00012 0.00030 0.00052 2.22218 Z17 -0.03496 0.00000 -0.00001 -0.00009 -0.00010 -0.03506 X18 3.14452 -0.00000 -0.00004 -0.00006 -0.00013 3.14439 Y18 -1.04923 -0.00000 -0.00008 -0.00021 -0.00037 -1.04960 Z18 0.01573 -0.00000 0.00001 0.00004 0.00005 0.01579 X19 2.09047 0.00000 0.00000 -0.00007 -0.00009 2.09038 Y19 -1.45896 0.00000 -0.00001 -0.00016 -0.00021 -1.45917 Z19 -1.65624 -0.00000 -0.00000 -0.00002 -0.00002 -1.65626 X20 4.66543 -0.00000 -0.00006 -0.00013 -0.00024 4.66519 Y20 -2.22166 -0.00000 -0.00012 -0.00030 -0.00052 -2.22218 Z20 0.03496 -0.00000 0.00001 0.00009 0.00010 0.03506 X21 2.05964 -0.00000 -0.00005 -0.00014 -0.00024 2.05940 Y21 -1.44576 -0.00000 -0.00007 -0.00017 -0.00030 -1.44606 Z21 1.67440 -0.00000 -0.00000 -0.00001 -0.00001 1.67439 X22 -2.09047 -0.00000 -0.00000 0.00007 0.00009 -2.09038 Y22 1.45896 -0.00000 0.00001 0.00016 0.00021 1.45917 Z22 1.65624 0.00000 0.00000 0.00002 0.00002 1.65626 X23 -3.95522 -0.00000 -0.00002 -0.00008 -0.00014 -3.95536 Y23 -1.62308 0.00000 0.00010 0.00026 0.00045 -1.62263 Z23 -0.01115 -0.00000 -0.00003 -0.00010 -0.00015 -0.01130 X24 -5.02918 -0.00000 -0.00001 0.00002 -0.00003 -5.02921 Y24 -2.02329 0.00000 0.00013 0.00031 0.00057 -2.02272 Z24 -1.71996 -0.00000 -0.00004 -0.00017 -0.00024 -1.72021 X25 -2.28163 -0.00000 -0.00004 -0.00015 -0.00026 -2.28189 Y25 -2.81286 0.00000 0.00007 0.00017 0.00029 -2.81257 Z25 0.03896 -0.00000 -0.00002 0.00004 -0.00001 0.03895 X26 -5.10361 -0.00000 -0.00004 -0.00022 -0.00032 -5.10393 Y26 -1.99508 0.00000 0.00011 0.00032 0.00055 -1.99453 Z26 1.65513 -0.00000 -0.00004 -0.00018 -0.00025 1.65488 X27 3.95522 0.00000 0.00002 0.00008 0.00014 3.95536 Y27 1.62308 -0.00000 -0.00010 -0.00026 -0.00045 1.62263 Z27 0.01115 0.00000 0.00003 0.00010 0.00015 0.01130 X28 5.10361 0.00000 0.00004 0.00022 0.00032 5.10393 Y28 1.99508 -0.00000 -0.00011 -0.00032 -0.00055 1.99453 Z28 -1.65513 0.00000 0.00004 0.00018 0.00025 -1.65488 X29 2.28163 0.00000 0.00004 0.00015 0.00026 2.28189 Y29 2.81286 -0.00000 -0.00007 -0.00017 -0.00029 2.81257 Z29 -0.03896 0.00000 0.00002 -0.00004 0.00001 -0.03895 X30 5.02918 0.00000 0.00001 -0.00002 0.00003 5.02921 Y30 2.02329 -0.00000 -0.00013 -0.00031 -0.00057 2.02272 Z30 1.71996 0.00000 0.00004 0.00017 0.00024 1.72021 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002970 0.001800 NO RMS Displacement 0.000765 0.001200 YES Predicted change in Energy=-6.759087D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018260 -0.004109 -2.881076 2 8 0 0.460729 -1.029747 -2.304009 3 6 0 -0.012663 0.004889 -4.399651 4 1 0 -1.050526 -0.085911 -4.731639 5 1 0 0.365620 0.958439 -4.772074 6 1 0 0.567112 -0.820169 -4.811189 7 6 0 -0.018260 0.004109 2.881076 8 8 0 -0.420712 1.019989 -2.294043 9 6 0 0.012663 -0.004889 4.399651 10 1 0 -0.365620 -0.958439 4.772074 11 1 0 1.050526 0.085911 4.731639 12 1 0 -0.567112 0.820169 4.811189 13 8 0 -0.460729 1.029747 2.304009 14 8 0 0.420712 -1.019989 2.294043 15 7 0 -1.663941 0.555426 -0.008354 16 1 0 -1.089788 0.765222 -0.886048 17 1 0 -2.468711 1.175927 -0.018552 18 7 0 1.663941 -0.555426 0.008354 19 1 0 1.106180 -0.772161 -0.876456 20 1 0 2.468711 -1.175927 0.018552 21 1 0 1.089788 -0.765222 0.886048 22 1 0 -1.106180 0.772161 0.876456 23 6 0 -2.093086 -0.858657 -0.005981 24 1 0 -2.661341 -1.070378 -0.910295 25 1 0 -1.207522 -1.488351 0.020611 26 1 0 -2.700883 -1.055459 0.875724 27 6 0 2.093086 0.858657 0.005981 28 1 0 2.700883 1.055459 -0.875724 29 1 0 1.207522 1.488351 -0.020611 30 1 0 2.661341 1.070378 0.910295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.257266 0.000000 3 C 1.518917 2.384594 0.000000 4 H 2.138593 3.011330 1.093444 0.000000 5 H 2.150124 3.170690 1.091354 1.760048 0.000000 6 H 2.166224 2.518172 1.089139 1.778262 1.790412 7 C 5.762273 5.308803 7.280729 7.682910 7.721970 8 O 1.259397 2.231245 2.372871 2.749828 2.600528 9 C 7.280729 6.796333 8.799344 9.193335 9.228929 10 H 7.721970 7.124527 9.228929 9.568228 9.762167 11 H 7.682910 7.147929 9.193335 9.695235 9.568228 12 H 7.758416 7.423252 9.263458 9.597929 9.629540 13 O 5.308803 5.130733 6.796333 7.147929 7.124527 14 O 5.289218 4.598236 6.785553 7.238595 7.338067 15 N 3.375709 3.506712 4.723696 4.805936 5.193705 16 H 2.408273 2.763445 3.752827 3.938850 4.154124 17 H 3.971341 4.320870 5.157279 5.081011 5.538655 18 N 3.370611 2.649475 4.749259 5.482363 5.179760 19 H 2.406652 1.587722 3.777369 4.470431 4.326574 20 H 3.973123 3.073703 5.203082 6.011446 5.650541 21 H 3.989823 3.262231 5.454089 6.049861 5.959008 22 H 3.998251 3.977114 5.442591 5.673634 5.840102 23 C 3.667997 3.439792 4.937429 4.900603 5.662394 24 H 3.493017 3.419271 4.510798 4.262227 5.309608 25 H 3.482140 2.897798 4.816240 4.957355 5.606370 26 H 4.755273 4.484100 6.015018 5.925051 6.734749 27 C 3.658465 3.400987 4.957085 5.763641 5.081723 28 H 3.512917 3.377331 4.570020 5.499443 4.543612 29 H 3.438610 3.480290 4.781789 5.456269 4.854484 30 H 4.744986 4.425490 6.039958 6.851743 6.129616 6 7 8 9 10 6 H 0.000000 7 C 7.758416 0.000000 8 O 3.270780 5.289218 0.000000 9 C 9.263458 1.518917 6.785553 0.000000 10 H 9.629540 2.150124 7.338067 1.091354 0.000000 11 H 9.597929 2.138593 7.238595 1.093444 1.760048 12 H 9.826867 2.166224 7.109548 1.089139 1.790412 13 O 7.423252 1.257266 4.598236 2.384594 3.170690 14 O 7.109548 1.259397 5.091172 2.372871 2.600528 15 N 5.471479 3.370611 2.643069 4.749259 5.179760 16 H 4.545934 3.989823 1.579563 5.454089 5.959008 17 H 6.014148 3.973123 3.065366 5.203082 5.650541 18 N 4.949860 3.375709 3.482634 4.723696 5.193705 19 H 3.971778 3.998251 2.748227 5.442591 5.840102 20 H 5.202792 3.971341 4.303360 5.157279 5.538655 21 H 5.721426 2.408273 3.947349 3.752827 4.154124 22 H 6.138789 2.406652 3.253206 3.777369 4.326574 23 C 5.492554 3.658465 3.400201 4.957085 5.081723 24 H 5.069762 4.744986 3.362263 6.039958 6.129616 25 H 5.190576 3.438610 3.502636 4.781789 4.854484 26 H 6.563241 3.512917 4.422000 4.570020 4.543612 27 C 5.324677 3.667997 3.411058 4.937429 5.662394 28 H 4.853745 4.755273 3.428883 6.015018 6.734749 29 H 5.356214 3.482140 2.835314 4.816240 5.606370 30 H 6.379290 3.493017 4.446276 4.510798 5.309608 11 12 13 14 15 11 H 0.000000 12 H 1.778262 0.000000 13 O 3.011330 2.518172 0.000000 14 O 2.749828 3.270780 2.231245 0.000000 15 N 5.482363 4.949860 2.649475 3.482634 0.000000 16 H 6.049861 5.721426 3.262231 3.947349 1.069585 17 H 6.011446 5.202792 3.073703 4.303360 1.016257 18 N 4.805936 5.471479 3.506712 2.643069 3.508429 19 H 5.673634 6.138789 3.977114 3.253206 3.192125 20 H 5.081011 6.014148 4.320870 3.065366 4.480750 21 H 3.938850 4.545934 2.763445 1.579563 3.182309 22 H 4.470431 3.971778 1.587722 2.748227 1.068157 23 C 5.763641 5.324677 3.400987 3.411058 1.477769 24 H 6.851743 6.379290 4.425490 4.446276 2.109869 25 H 5.456269 5.356214 3.480290 2.835314 2.094321 26 H 5.499443 4.853745 3.377331 3.428883 2.109927 27 C 4.900603 5.492554 3.439792 3.400201 3.769271 28 H 5.925051 6.563241 4.484100 4.422000 4.478175 29 H 4.957355 5.190576 2.897798 3.502636 3.019238 30 H 4.262227 5.069762 3.419271 3.362263 4.451647 16 17 18 19 20 16 H 0.000000 17 H 1.680075 0.000000 18 N 3.182309 4.480750 0.000000 19 H 2.680656 4.160636 1.068157 0.000000 20 H 4.153225 5.469069 1.016257 1.679451 0.000000 21 H 3.198927 4.153225 1.069585 1.762594 1.680075 22 H 1.762594 1.679451 3.192125 3.217480 4.160636 23 C 2.101929 2.069006 3.769271 3.316702 4.572882 24 H 2.416567 2.424500 4.451647 3.779457 5.214530 25 H 2.431970 2.947966 3.019238 2.582804 3.689485 26 H 3.002390 2.415102 4.478175 4.200491 5.241560 27 C 3.306831 4.572882 1.477769 2.100535 2.069006 28 H 3.801780 5.241560 2.109927 2.425545 2.415102 29 H 2.559206 3.689485 2.094321 2.419226 2.947966 30 H 4.170245 5.214530 2.109869 3.000993 2.424500 21 22 23 24 25 21 H 0.000000 22 H 2.680656 0.000000 23 C 3.306831 2.100535 0.000000 24 H 4.170245 3.000993 1.088817 0.000000 25 H 2.559206 2.419226 1.086942 1.776197 0.000000 26 H 3.801780 2.425545 1.088831 1.786519 1.774469 27 C 2.101929 3.316702 4.524748 5.212036 4.050021 28 H 3.002390 4.200491 5.234732 5.768347 4.748685 29 H 2.431970 2.582804 4.050021 4.723001 3.833391 30 H 2.416567 3.779457 5.212036 6.018998 4.723001 26 27 28 29 30 26 H 0.000000 27 C 5.234732 0.000000 28 H 6.058268 1.088831 0.000000 29 H 4.748685 1.086942 1.774469 0.000000 30 H 5.768347 1.088817 1.786519 1.776197 0.000000 Stoichiometry C6H18N2O4 Framework group CI[X(C6H18N2O4)] Deg. of freedom 42 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018260 -0.004109 -2.881076 2 8 0 0.460729 -1.029747 -2.304009 3 6 0 -0.012663 0.004889 -4.399651 4 1 0 -1.050526 -0.085911 -4.731639 5 1 0 0.365620 0.958439 -4.772074 6 1 0 0.567112 -0.820169 -4.811189 7 6 0 -0.018260 0.004109 2.881076 8 8 0 -0.420712 1.019989 -2.294043 9 6 0 0.012663 -0.004889 4.399651 10 1 0 -0.365620 -0.958439 4.772074 11 1 0 1.050526 0.085911 4.731639 12 1 0 -0.567112 0.820169 4.811189 13 8 0 -0.460729 1.029747 2.304009 14 8 0 0.420712 -1.019989 2.294043 15 7 0 -1.663941 0.555426 -0.008354 16 1 0 -1.089788 0.765222 -0.886048 17 1 0 -2.468711 1.175927 -0.018552 18 7 0 1.663941 -0.555426 0.008354 19 1 0 1.106180 -0.772161 -0.876456 20 1 0 2.468711 -1.175927 0.018552 21 1 0 1.089788 -0.765222 0.886048 22 1 0 -1.106180 0.772161 0.876456 23 6 0 -2.093086 -0.858657 -0.005981 24 1 0 -2.661341 -1.070378 -0.910295 25 1 0 -1.207522 -1.488351 0.020611 26 1 0 -2.700883 -1.055459 0.875724 27 6 0 2.093086 0.858657 0.005981 28 1 0 2.700883 1.055459 -0.875724 29 1 0 1.207522 1.488351 -0.020611 30 1 0 2.661341 1.070378 0.910295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4104763 0.4021520 0.3626451 Standard basis: 6-311G(d,p) (5D, 7F) There are 168 symmetry adapted cartesian basis functions of AG symmetry. There are 168 symmetry adapted cartesian basis functions of AU symmetry. There are 162 symmetry adapted basis functions of AG symmetry. There are 162 symmetry adapted basis functions of AU symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 798.8883829305 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+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 = 798.8682952617 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ 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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.64D-03 NBF= 162 162 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 162 162 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000007 0.000006 0.000031 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) Virtual (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14546412. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2189. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 1847 1004. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2189. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 2188 330. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.947966730 A.U. after 10 cycles NFock= 10 Conv=0.64D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) 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 symmetry-blocked form, NReq=4158275646. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 48. 48 vectors produced by pass 0 Test12= 2.85D-14 2.08D-09 XBig12= 3.77D+01 1.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.85D-14 2.08D-09 XBig12= 5.93D+00 4.40D-01. 48 vectors produced by pass 2 Test12= 2.85D-14 2.08D-09 XBig12= 2.83D-01 5.99D-02. 48 vectors produced by pass 3 Test12= 2.85D-14 2.08D-09 XBig12= 8.87D-03 1.22D-02. 48 vectors produced by pass 4 Test12= 2.85D-14 2.08D-09 XBig12= 1.66D-04 2.28D-03. 48 vectors produced by pass 5 Test12= 2.85D-14 2.08D-09 XBig12= 2.17D-06 2.28D-04. 44 vectors produced by pass 6 Test12= 2.85D-14 2.08D-09 XBig12= 2.00D-08 1.27D-05. 14 vectors produced by pass 7 Test12= 2.85D-14 2.08D-09 XBig12= 1.67D-10 1.00D-06. 3 vectors produced by pass 8 Test12= 2.85D-14 2.08D-09 XBig12= 1.37D-12 1.08D-07. 3 vectors produced by pass 9 Test12= 2.85D-14 2.08D-09 XBig12= 1.16D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.57D-15 Solved reduced A of dimension 352 with 48 vectors. Isotropic polarizability for W= 0.000000 115.31 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. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 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 0.000000220 0.000002450 0.000000013 2 8 -0.000000258 0.000001992 -0.000000977 3 6 0.000000191 0.000003968 -0.000000973 4 1 0.000001516 0.000001854 0.000000319 5 1 -0.000000119 0.000000307 0.000000684 6 1 -0.000000490 0.000002442 -0.000000004 7 6 -0.000000220 -0.000002450 -0.000000013 8 8 0.000000839 0.000002429 0.000000946 9 6 -0.000000191 -0.000003968 0.000000973 10 1 0.000000119 -0.000000307 -0.000000684 11 1 -0.000001516 -0.000001854 -0.000000319 12 1 0.000000490 -0.000002442 0.000000004 13 8 0.000000258 -0.000001992 0.000000977 14 8 -0.000000839 -0.000002429 -0.000000946 15 7 0.000000280 0.000000863 0.000000302 16 1 0.000000191 0.000000489 0.000000235 17 1 0.000000208 0.000000465 0.000000297 18 7 -0.000000280 -0.000000863 -0.000000302 19 1 -0.000000080 0.000000107 -0.000000201 20 1 -0.000000208 -0.000000465 -0.000000297 21 1 -0.000000191 -0.000000489 -0.000000235 22 1 0.000000080 -0.000000107 0.000000201 23 6 -0.000000384 0.000000949 -0.000000937 24 1 -0.000000161 0.000000805 -0.000000468 25 1 -0.000000232 0.000000241 -0.000000548 26 1 -0.000000220 0.000000206 -0.000000474 27 6 0.000000384 -0.000000949 0.000000937 28 1 0.000000220 -0.000000206 0.000000474 29 1 0.000000232 -0.000000241 0.000000548 30 1 0.000000161 -0.000000805 0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003968 RMS 0.000001086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. DE= -7.15D-09 DEPred=-6.76D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.25D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00005 0.00005 0.00013 0.00037 0.00037 Eigenvalues --- 0.00051 0.00052 0.00149 0.00150 0.00158 Eigenvalues --- 0.00232 0.00288 0.00297 0.00319 0.00439 Eigenvalues --- 0.00546 0.00731 0.01057 0.01472 0.01483 Eigenvalues --- 0.01703 0.01905 0.03902 0.04029 0.04070 Eigenvalues --- 0.04197 0.04368 0.04976 0.05282 0.05616 Eigenvalues --- 0.07969 0.08052 0.08220 0.09113 0.09355 Eigenvalues --- 0.09412 0.09437 0.09537 0.09550 0.09677 Eigenvalues --- 0.10372 0.10453 0.11954 0.12032 0.12136 Eigenvalues --- 0.12478 0.13404 0.13981 0.14433 0.14660 Eigenvalues --- 0.17032 0.17398 0.18085 0.18460 0.23050 Eigenvalues --- 0.23326 0.27212 0.27386 0.32444 0.32722 Eigenvalues --- 0.39756 0.40123 0.48911 0.49513 0.65228 Eigenvalues --- 0.65545 0.70813 0.71859 0.75581 0.77151 Eigenvalues --- 0.77891 0.80456 0.83227 0.84602 0.86365 Eigenvalues --- 0.88077 0.91430 0.92220 1.05780 1.07076 Eigenvalues --- 1.11471 1.11985 1.35438 1.36930 RFO step: Lambda= 0.00000000D+00 EMin= 4.84510850D-05 ClnCor: largest displacement from symmetrization is 3.01D-10 for atom 10. Quintic linear search produced a step of 0.77131. ClnCor: largest displacement from symmetrization is 3.56D-17 for atom 9. B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000002 -0.000001 -0.000008 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.03451 0.00000 0.00013 -0.00007 0.00004 0.03455 Y1 -0.00777 0.00000 0.00014 -0.00008 0.00004 -0.00772 Z1 -5.44444 0.00000 -0.00001 0.00001 -0.00000 -5.44445 X2 0.87065 -0.00000 -0.00001 -0.00001 -0.00001 0.87065 Y2 -1.94594 0.00000 0.00005 -0.00004 0.00001 -1.94593 Z2 -4.35395 -0.00000 -0.00004 0.00003 -0.00001 -4.35396 X3 -0.02393 0.00000 -0.00005 0.00006 -0.00001 -0.02394 Y3 0.00924 0.00000 0.00004 0.00001 0.00001 0.00925 Z3 -8.31414 -0.00000 -0.00001 0.00001 -0.00000 -8.31414 X4 -1.98521 0.00000 0.00012 -0.00006 0.00003 -1.98518 Y4 -0.16235 0.00000 -0.00229 0.00164 -0.00071 -0.16306 Z4 -8.94150 0.00000 0.00019 -0.00014 0.00006 -8.94144 X5 0.69092 -0.00000 -0.00215 0.00154 -0.00067 0.69025 Y5 1.81119 0.00000 0.00076 -0.00049 0.00024 1.81143 Z5 -9.01791 0.00000 -0.00019 0.00014 -0.00006 -9.01797 X6 1.07169 -0.00000 0.00155 -0.00106 0.00049 1.07217 Y6 -1.54989 0.00000 0.00118 -0.00080 0.00037 -1.54953 Z6 -9.09183 -0.00000 -0.00001 0.00001 -0.00000 -9.09183 X7 -0.03451 -0.00000 -0.00013 0.00007 -0.00004 -0.03455 Y7 0.00777 -0.00000 -0.00014 0.00008 -0.00004 0.00772 Z7 5.44444 -0.00000 0.00001 -0.00001 0.00000 5.44445 X8 -0.79503 0.00000 0.00029 -0.00015 0.00009 -0.79494 Y8 1.92750 0.00000 0.00018 -0.00010 0.00006 1.92756 Z8 -4.33511 0.00000 0.00002 -0.00001 0.00001 -4.33511 X9 0.02393 -0.00000 0.00005 -0.00006 0.00001 0.02394 Y9 -0.00924 -0.00000 -0.00004 -0.00001 -0.00001 -0.00925 Z9 8.31414 0.00000 0.00001 -0.00001 0.00000 8.31414 X10 -0.69092 0.00000 0.00215 -0.00154 0.00067 -0.69025 Y10 -1.81119 -0.00000 -0.00076 0.00049 -0.00024 -1.81143 Z10 9.01791 -0.00000 0.00019 -0.00014 0.00006 9.01797 X11 1.98521 -0.00000 -0.00012 0.00006 -0.00003 1.98518 Y11 0.16235 -0.00000 0.00229 -0.00164 0.00071 0.16306 Z11 8.94150 -0.00000 -0.00019 0.00014 -0.00006 8.94144 X12 -1.07169 0.00000 -0.00155 0.00106 -0.00049 -1.07217 Y12 1.54989 -0.00000 -0.00118 0.00080 -0.00037 1.54953 Z12 9.09183 0.00000 0.00001 -0.00001 0.00000 9.09183 X13 -0.87065 0.00000 0.00001 0.00001 0.00001 -0.87065 Y13 1.94594 -0.00000 -0.00005 0.00004 -0.00001 1.94593 Z13 4.35395 0.00000 0.00004 -0.00003 0.00001 4.35396 X14 0.79503 -0.00000 -0.00029 0.00015 -0.00009 0.79494 Y14 -1.92750 -0.00000 -0.00018 0.00010 -0.00006 -1.92756 Z14 4.33511 -0.00000 -0.00002 0.00001 -0.00001 4.33511 X15 -3.14439 0.00000 0.00010 -0.00005 0.00003 -3.14436 Y15 1.04960 0.00000 0.00029 -0.00014 0.00009 1.04969 Z15 -0.01579 0.00000 -0.00004 0.00002 -0.00001 -0.01580 X16 -2.05940 0.00000 0.00018 -0.00010 0.00006 -2.05934 Y16 1.44606 0.00000 0.00023 -0.00012 0.00007 1.44613 Z16 -1.67439 0.00000 0.00001 -0.00001 0.00000 -1.67439 X17 -4.66519 0.00000 0.00019 -0.00010 0.00006 -4.66513 Y17 2.22218 0.00000 0.00040 -0.00020 0.00013 2.22231 Z17 -0.03506 0.00000 -0.00008 0.00005 -0.00002 -0.03508 X18 3.14439 -0.00000 -0.00010 0.00005 -0.00003 3.14436 Y18 -1.04960 -0.00000 -0.00029 0.00014 -0.00009 -1.04969 Z18 0.01579 -0.00000 0.00004 -0.00002 0.00001 0.01580 X19 2.09038 -0.00000 -0.00007 0.00003 -0.00002 2.09036 Y19 -1.45917 0.00000 -0.00016 0.00008 -0.00005 -1.45923 Z19 -1.65626 -0.00000 -0.00002 0.00001 -0.00000 -1.65627 X20 4.66519 -0.00000 -0.00019 0.00010 -0.00006 4.66513 Y20 -2.22218 -0.00000 -0.00040 0.00020 -0.00013 -2.22231 Z20 0.03506 -0.00000 0.00008 -0.00005 0.00002 0.03508 X21 2.05940 -0.00000 -0.00018 0.00010 -0.00006 2.05934 Y21 -1.44606 -0.00000 -0.00023 0.00012 -0.00007 -1.44613 Z21 1.67439 -0.00000 -0.00001 0.00001 -0.00000 1.67439 X22 -2.09038 0.00000 0.00007 -0.00003 0.00002 -2.09036 Y22 1.45917 -0.00000 0.00016 -0.00008 0.00005 1.45923 Z22 1.65626 0.00000 0.00002 -0.00001 0.00000 1.65627 X23 -3.95536 -0.00000 -0.00011 0.00005 -0.00003 -3.95539 Y23 -1.62263 0.00000 0.00035 -0.00018 0.00011 -1.62252 Z23 -0.01130 -0.00000 -0.00012 0.00006 -0.00003 -0.01134 X24 -5.02921 -0.00000 -0.00002 -0.00002 -0.00001 -5.02922 Y24 -2.02272 0.00000 0.00044 -0.00021 0.00014 -2.02258 Z24 -1.72021 -0.00000 -0.00019 0.00011 -0.00005 -1.72026 X25 -2.28189 -0.00000 -0.00020 0.00010 -0.00006 -2.28194 Y25 -2.81257 0.00000 0.00022 -0.00011 0.00007 -2.81250 Z25 0.03895 -0.00000 -0.00001 -0.00002 -0.00001 0.03894 X26 -5.10393 -0.00000 -0.00024 0.00014 -0.00006 -5.10399 Y26 -1.99453 0.00000 0.00042 -0.00022 0.00013 -1.99440 Z26 1.65488 -0.00000 -0.00019 0.00012 -0.00005 1.65483 X27 3.95536 0.00000 0.00011 -0.00005 0.00003 3.95539 Y27 1.62263 -0.00000 -0.00035 0.00018 -0.00011 1.62252 Z27 0.01130 0.00000 0.00012 -0.00006 0.00003 0.01134 X28 5.10393 0.00000 0.00024 -0.00014 0.00006 5.10399 Y28 1.99453 -0.00000 -0.00042 0.00022 -0.00013 1.99440 Z28 -1.65488 0.00000 0.00019 -0.00012 0.00005 -1.65483 X29 2.28189 0.00000 0.00020 -0.00010 0.00006 2.28194 Y29 2.81257 -0.00000 -0.00022 0.00011 -0.00007 2.81250 Z29 -0.03895 0.00000 0.00001 0.00002 0.00001 -0.03894 X30 5.02921 0.00000 0.00002 0.00002 0.00001 5.02922 Y30 2.02272 -0.00000 -0.00044 0.00021 -0.00014 2.02258 Z30 1.72021 0.00000 0.00019 -0.00011 0.00005 1.72026 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000715 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-9.390562D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018260 -0.004109 -2.881076 2 8 0 0.460729 -1.029747 -2.304009 3 6 0 -0.012663 0.004889 -4.399651 4 1 0 -1.050526 -0.085911 -4.731639 5 1 0 0.365620 0.958439 -4.772074 6 1 0 0.567112 -0.820169 -4.811189 7 6 0 -0.018260 0.004109 2.881076 8 8 0 -0.420712 1.019989 -2.294043 9 6 0 0.012663 -0.004889 4.399651 10 1 0 -0.365620 -0.958439 4.772074 11 1 0 1.050526 0.085911 4.731639 12 1 0 -0.567112 0.820169 4.811189 13 8 0 -0.460729 1.029747 2.304009 14 8 0 0.420712 -1.019989 2.294043 15 7 0 -1.663941 0.555426 -0.008354 16 1 0 -1.089788 0.765222 -0.886048 17 1 0 -2.468711 1.175927 -0.018552 18 7 0 1.663941 -0.555426 0.008354 19 1 0 1.106180 -0.772161 -0.876456 20 1 0 2.468711 -1.175927 0.018552 21 1 0 1.089788 -0.765222 0.886048 22 1 0 -1.106180 0.772161 0.876456 23 6 0 -2.093086 -0.858657 -0.005981 24 1 0 -2.661341 -1.070378 -0.910295 25 1 0 -1.207522 -1.488351 0.020611 26 1 0 -2.700883 -1.055459 0.875724 27 6 0 2.093086 0.858657 0.005981 28 1 0 2.700883 1.055459 -0.875724 29 1 0 1.207522 1.488351 -0.020611 30 1 0 2.661341 1.070378 0.910295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.257266 0.000000 3 C 1.518917 2.384594 0.000000 4 H 2.138593 3.011330 1.093444 0.000000 5 H 2.150124 3.170690 1.091354 1.760048 0.000000 6 H 2.166224 2.518172 1.089139 1.778262 1.790412 7 C 5.762273 5.308803 7.280729 7.682910 7.721970 8 O 1.259397 2.231245 2.372871 2.749828 2.600528 9 C 7.280729 6.796333 8.799344 9.193335 9.228929 10 H 7.721970 7.124527 9.228929 9.568228 9.762167 11 H 7.682910 7.147929 9.193335 9.695235 9.568228 12 H 7.758416 7.423252 9.263458 9.597929 9.629540 13 O 5.308803 5.130733 6.796333 7.147929 7.124527 14 O 5.289218 4.598236 6.785553 7.238595 7.338067 15 N 3.375709 3.506712 4.723696 4.805936 5.193705 16 H 2.408273 2.763445 3.752827 3.938850 4.154124 17 H 3.971341 4.320870 5.157279 5.081011 5.538655 18 N 3.370611 2.649475 4.749259 5.482363 5.179760 19 H 2.406652 1.587722 3.777369 4.470431 4.326574 20 H 3.973123 3.073703 5.203082 6.011446 5.650541 21 H 3.989823 3.262231 5.454089 6.049861 5.959008 22 H 3.998251 3.977114 5.442591 5.673634 5.840102 23 C 3.667997 3.439792 4.937429 4.900603 5.662394 24 H 3.493017 3.419271 4.510798 4.262227 5.309608 25 H 3.482140 2.897798 4.816240 4.957355 5.606370 26 H 4.755273 4.484100 6.015018 5.925051 6.734749 27 C 3.658465 3.400987 4.957085 5.763641 5.081723 28 H 3.512917 3.377331 4.570020 5.499443 4.543612 29 H 3.438610 3.480290 4.781789 5.456269 4.854484 30 H 4.744986 4.425490 6.039958 6.851743 6.129616 6 7 8 9 10 6 H 0.000000 7 C 7.758416 0.000000 8 O 3.270780 5.289218 0.000000 9 C 9.263458 1.518917 6.785553 0.000000 10 H 9.629540 2.150124 7.338067 1.091354 0.000000 11 H 9.597929 2.138593 7.238595 1.093444 1.760048 12 H 9.826867 2.166224 7.109548 1.089139 1.790412 13 O 7.423252 1.257266 4.598236 2.384594 3.170690 14 O 7.109548 1.259397 5.091172 2.372871 2.600528 15 N 5.471479 3.370611 2.643069 4.749259 5.179760 16 H 4.545934 3.989823 1.579563 5.454089 5.959008 17 H 6.014148 3.973123 3.065366 5.203082 5.650541 18 N 4.949860 3.375709 3.482634 4.723696 5.193705 19 H 3.971778 3.998251 2.748227 5.442591 5.840102 20 H 5.202792 3.971341 4.303360 5.157279 5.538655 21 H 5.721426 2.408273 3.947349 3.752827 4.154124 22 H 6.138789 2.406652 3.253206 3.777369 4.326574 23 C 5.492554 3.658465 3.400201 4.957085 5.081723 24 H 5.069762 4.744986 3.362263 6.039958 6.129616 25 H 5.190576 3.438610 3.502636 4.781789 4.854484 26 H 6.563241 3.512917 4.422000 4.570020 4.543612 27 C 5.324677 3.667997 3.411058 4.937429 5.662394 28 H 4.853745 4.755273 3.428883 6.015018 6.734749 29 H 5.356214 3.482140 2.835314 4.816240 5.606370 30 H 6.379290 3.493017 4.446276 4.510798 5.309608 11 12 13 14 15 11 H 0.000000 12 H 1.778262 0.000000 13 O 3.011330 2.518172 0.000000 14 O 2.749828 3.270780 2.231245 0.000000 15 N 5.482363 4.949860 2.649475 3.482634 0.000000 16 H 6.049861 5.721426 3.262231 3.947349 1.069585 17 H 6.011446 5.202792 3.073703 4.303360 1.016257 18 N 4.805936 5.471479 3.506712 2.643069 3.508429 19 H 5.673634 6.138789 3.977114 3.253206 3.192125 20 H 5.081011 6.014148 4.320870 3.065366 4.480750 21 H 3.938850 4.545934 2.763445 1.579563 3.182309 22 H 4.470431 3.971778 1.587722 2.748227 1.068157 23 C 5.763641 5.324677 3.400987 3.411058 1.477769 24 H 6.851743 6.379290 4.425490 4.446276 2.109869 25 H 5.456269 5.356214 3.480290 2.835314 2.094321 26 H 5.499443 4.853745 3.377331 3.428883 2.109927 27 C 4.900603 5.492554 3.439792 3.400201 3.769271 28 H 5.925051 6.563241 4.484100 4.422000 4.478175 29 H 4.957355 5.190576 2.897798 3.502636 3.019238 30 H 4.262227 5.069762 3.419271 3.362263 4.451647 16 17 18 19 20 16 H 0.000000 17 H 1.680075 0.000000 18 N 3.182309 4.480750 0.000000 19 H 2.680656 4.160636 1.068157 0.000000 20 H 4.153225 5.469069 1.016257 1.679451 0.000000 21 H 3.198927 4.153225 1.069585 1.762594 1.680075 22 H 1.762594 1.679451 3.192125 3.217480 4.160636 23 C 2.101929 2.069006 3.769271 3.316702 4.572882 24 H 2.416567 2.424500 4.451647 3.779457 5.214530 25 H 2.431970 2.947966 3.019238 2.582804 3.689485 26 H 3.002390 2.415102 4.478175 4.200491 5.241560 27 C 3.306831 4.572882 1.477769 2.100535 2.069006 28 H 3.801780 5.241560 2.109927 2.425545 2.415102 29 H 2.559206 3.689485 2.094321 2.419226 2.947966 30 H 4.170245 5.214530 2.109869 3.000993 2.424500 21 22 23 24 25 21 H 0.000000 22 H 2.680656 0.000000 23 C 3.306831 2.100535 0.000000 24 H 4.170245 3.000993 1.088817 0.000000 25 H 2.559206 2.419226 1.086942 1.776197 0.000000 26 H 3.801780 2.425545 1.088831 1.786519 1.774469 27 C 2.101929 3.316702 4.524748 5.212036 4.050021 28 H 3.002390 4.200491 5.234732 5.768347 4.748685 29 H 2.431970 2.582804 4.050021 4.723001 3.833391 30 H 2.416567 3.779457 5.212036 6.018998 4.723001 26 27 28 29 30 26 H 0.000000 27 C 5.234732 0.000000 28 H 6.058268 1.088831 0.000000 29 H 4.748685 1.086942 1.774469 0.000000 30 H 5.768347 1.088817 1.786519 1.776197 0.000000 Stoichiometry C6H18N2O4 Framework group CI[X(C6H18N2O4)] Deg. of freedom 42 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018260 -0.004109 -2.881076 2 8 0 0.460729 -1.029747 -2.304009 3 6 0 -0.012663 0.004889 -4.399651 4 1 0 -1.050526 -0.085911 -4.731639 5 1 0 0.365620 0.958439 -4.772074 6 1 0 0.567112 -0.820169 -4.811189 7 6 0 -0.018260 0.004109 2.881076 8 8 0 -0.420712 1.019989 -2.294043 9 6 0 0.012663 -0.004889 4.399651 10 1 0 -0.365620 -0.958439 4.772074 11 1 0 1.050526 0.085911 4.731639 12 1 0 -0.567112 0.820169 4.811189 13 8 0 -0.460729 1.029747 2.304009 14 8 0 0.420712 -1.019989 2.294043 15 7 0 -1.663941 0.555426 -0.008354 16 1 0 -1.089788 0.765222 -0.886048 17 1 0 -2.468711 1.175927 -0.018552 18 7 0 1.663941 -0.555426 0.008354 19 1 0 1.106180 -0.772161 -0.876456 20 1 0 2.468711 -1.175927 0.018552 21 1 0 1.089788 -0.765222 0.886048 22 1 0 -1.106180 0.772161 0.876456 23 6 0 -2.093086 -0.858657 -0.005981 24 1 0 -2.661341 -1.070378 -0.910295 25 1 0 -1.207522 -1.488351 0.020611 26 1 0 -2.700883 -1.055459 0.875724 27 6 0 2.093086 0.858657 0.005981 28 1 0 2.700883 1.055459 -0.875724 29 1 0 1.207522 1.488351 -0.020611 30 1 0 2.661341 1.070378 0.910295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4104763 0.4021520 0.3626451 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) Virtual (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.19163 -19.19163 -19.19004 -19.19004 -14.49434 Alpha occ. eigenvalues -- -14.49433 -10.37691 -10.37691 -10.32681 -10.32681 Alpha occ. eigenvalues -- -10.26454 -10.26454 -1.14463 -1.14319 -1.06615 Alpha occ. eigenvalues -- -1.06051 -1.04833 -1.04105 -0.81497 -0.81496 Alpha occ. eigenvalues -- -0.80437 -0.80078 -0.65602 -0.65461 -0.64445 Alpha occ. eigenvalues -- -0.63370 -0.59901 -0.58036 -0.56747 -0.55466 Alpha occ. eigenvalues -- -0.53188 -0.52617 -0.52330 -0.52260 -0.52244 Alpha occ. eigenvalues -- -0.52061 -0.48881 -0.48869 -0.48493 -0.48279 Alpha occ. eigenvalues -- -0.46254 -0.45692 -0.44369 -0.43928 -0.35239 Alpha occ. eigenvalues -- -0.34573 -0.34054 -0.33314 -0.33003 -0.32801 Alpha virt. eigenvalues -- 0.10571 0.11116 0.12256 0.12894 0.14321 Alpha virt. eigenvalues -- 0.14520 0.14834 0.16838 0.18092 0.18601 Alpha virt. eigenvalues -- 0.19014 0.20468 0.20730 0.20933 0.22262 Alpha virt. eigenvalues -- 0.23122 0.23312 0.24667 0.27418 0.29772 Alpha virt. eigenvalues -- 0.29902 0.30556 0.31067 0.31621 0.34749 Alpha virt. eigenvalues -- 0.35899 0.36322 0.36833 0.37351 0.38269 Alpha virt. eigenvalues -- 0.39796 0.40617 0.41037 0.41340 0.41735 Alpha virt. eigenvalues -- 0.41917 0.42900 0.45269 0.46902 0.49446 Alpha virt. eigenvalues -- 0.50081 0.51452 0.54230 0.56880 0.57812 Alpha virt. eigenvalues -- 0.58580 0.59676 0.61947 0.62849 0.63251 Alpha virt. eigenvalues -- 0.64618 0.64880 0.66322 0.66472 0.66746 Alpha virt. eigenvalues -- 0.67120 0.67333 0.67773 0.68005 0.69441 Alpha virt. eigenvalues -- 0.70017 0.70865 0.71003 0.71693 0.75441 Alpha virt. eigenvalues -- 0.76005 0.77655 0.78288 0.80794 0.81828 Alpha virt. eigenvalues -- 0.82556 0.84174 0.88348 0.89877 0.91016 Alpha virt. eigenvalues -- 0.94568 0.96778 0.97280 0.97443 1.00780 Alpha virt. eigenvalues -- 1.00791 1.03296 1.04793 1.07054 1.08182 Alpha virt. eigenvalues -- 1.09218 1.10747 1.11757 1.16417 1.16466 Alpha virt. eigenvalues -- 1.19579 1.24860 1.25962 1.28629 1.32200 Alpha virt. eigenvalues -- 1.33234 1.35172 1.38665 1.39853 1.40723 Alpha virt. eigenvalues -- 1.42624 1.44637 1.45863 1.48122 1.52018 Alpha virt. eigenvalues -- 1.52060 1.52779 1.53470 1.54147 1.54487 Alpha virt. eigenvalues -- 1.56281 1.57194 1.57590 1.57673 1.58357 Alpha virt. eigenvalues -- 1.59553 1.59817 1.60697 1.61309 1.61317 Alpha virt. eigenvalues -- 1.61804 1.63037 1.63607 1.63888 1.65319 Alpha virt. eigenvalues -- 1.65932 1.68147 1.69211 1.75433 1.77553 Alpha virt. eigenvalues -- 1.78366 1.78820 1.82350 1.83488 1.84368 Alpha virt. eigenvalues -- 1.90115 1.90246 1.90737 1.91955 1.92392 Alpha virt. eigenvalues -- 1.92765 1.93716 1.95004 1.96807 1.97348 Alpha virt. eigenvalues -- 2.02305 2.02858 2.05381 2.06033 2.07645 Alpha virt. eigenvalues -- 2.08076 2.09214 2.14867 2.15303 2.15622 Alpha virt. eigenvalues -- 2.18603 2.23605 2.25578 2.26357 2.26670 Alpha virt. eigenvalues -- 2.27189 2.29075 2.30535 2.31205 2.39076 Alpha virt. eigenvalues -- 2.41727 2.42975 2.45811 2.46485 2.46871 Alpha virt. eigenvalues -- 2.47067 2.47323 2.52369 2.53315 2.53466 Alpha virt. eigenvalues -- 2.54332 2.54435 2.55265 2.56764 2.58292 Alpha virt. eigenvalues -- 2.58676 2.59558 2.61720 2.61806 2.63858 Alpha virt. eigenvalues -- 2.64200 2.68406 2.70186 2.70327 2.71474 Alpha virt. eigenvalues -- 2.75258 2.76895 2.78533 2.81075 2.81633 Alpha virt. eigenvalues -- 2.83086 2.83272 2.83867 2.84356 2.88579 Alpha virt. eigenvalues -- 2.90956 2.92474 2.92615 2.94093 2.98886 Alpha virt. eigenvalues -- 3.00093 3.01343 3.03999 3.07273 3.08120 Alpha virt. eigenvalues -- 3.08911 3.15028 3.16278 3.18307 3.25518 Alpha virt. eigenvalues -- 3.25805 3.26816 3.27345 3.29872 3.32898 Alpha virt. eigenvalues -- 3.39781 3.39836 3.48395 3.48949 3.51052 Alpha virt. eigenvalues -- 3.51176 3.52579 3.55849 3.60642 3.61709 Alpha virt. eigenvalues -- 3.75218 3.75246 3.88448 3.88704 3.88950 Alpha virt. eigenvalues -- 3.88993 3.89989 3.90123 3.95943 3.96019 Alpha virt. eigenvalues -- 4.11671 4.13356 4.28090 4.28344 4.76967 Alpha virt. eigenvalues -- 4.77246 4.77330 4.78413 4.88442 4.89069 Alpha virt. eigenvalues -- 5.05197 5.06049 5.08859 5.11214 5.22398 Alpha virt. eigenvalues -- 5.25093 5.30233 5.31648 5.68095 5.69259 Alpha virt. eigenvalues -- 5.92400 5.92489 23.92715 23.92779 23.99824 Alpha virt. eigenvalues -- 24.00481 24.06383 24.06415 35.65736 35.68324 Alpha virt. eigenvalues -- 50.09700 50.10485 50.16039 50.16176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.527916 0.487316 0.329462 -0.023169 -0.031216 -0.034991 2 O 0.487316 8.138170 -0.085892 0.000941 0.002566 0.011391 3 C 0.329462 -0.085892 4.996486 0.390078 0.391776 0.384060 4 H -0.023169 0.000941 0.390078 0.536064 -0.019475 -0.018218 5 H -0.031216 0.002566 0.391776 -0.019475 0.540133 -0.020255 6 H -0.034991 0.011391 0.384060 -0.018218 -0.020255 0.548372 7 C -0.000033 -0.000004 -0.000000 0.000000 0.000000 0.000000 8 O 0.469350 -0.098277 -0.087071 0.001979 0.006449 0.004976 9 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 13 O -0.000004 0.000001 -0.000000 0.000000 0.000000 0.000000 14 O -0.000005 -0.000007 -0.000000 -0.000000 0.000000 0.000000 15 N 0.001187 -0.000988 -0.000541 0.000085 0.000016 0.000031 16 H -0.021256 0.004192 0.003833 -0.000299 -0.000004 -0.000279 17 H 0.000063 -0.000035 -0.000004 0.000006 -0.000002 -0.000000 18 N 0.002001 -0.058135 -0.000611 0.000007 0.000062 0.000072 19 H -0.021226 0.108658 0.004609 -0.000130 -0.000510 -0.000080 20 H 0.000061 0.001054 -0.000013 0.000001 -0.000002 0.000005 21 H 0.000805 -0.000915 -0.000029 0.000002 0.000002 -0.000001 22 H 0.000773 -0.000643 -0.000033 0.000003 -0.000003 0.000002 23 C 0.001845 0.003044 0.000224 -0.000071 -0.000004 -0.000019 24 H 0.000583 -0.000809 -0.000153 0.000052 -0.000001 0.000014 25 H -0.000105 0.007235 0.000185 -0.000058 0.000008 -0.000020 26 H 0.000080 0.000207 0.000006 -0.000004 -0.000000 -0.000000 27 C 0.001516 0.001734 0.000203 -0.000001 -0.000020 -0.000049 28 H 0.000515 0.001495 -0.000105 0.000007 -0.000024 0.000022 29 H 0.000170 -0.000559 0.000139 -0.000007 0.000013 -0.000028 30 H 0.000084 -0.000086 0.000005 -0.000000 -0.000000 -0.000002 7 8 9 10 11 12 1 C -0.000033 0.469350 -0.000000 0.000000 0.000000 0.000000 2 O -0.000004 -0.098277 -0.000000 0.000000 0.000000 0.000000 3 C -0.000000 -0.087071 -0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.001979 0.000000 -0.000000 0.000000 0.000000 5 H 0.000000 0.006449 0.000000 -0.000000 -0.000000 -0.000000 6 H 0.000000 0.004976 0.000000 -0.000000 0.000000 -0.000000 7 C 4.527916 -0.000005 0.329462 -0.031216 -0.023169 -0.034991 8 O -0.000005 8.162669 -0.000000 0.000000 -0.000000 0.000000 9 C 0.329462 -0.000000 4.996486 0.391776 0.390078 0.384060 10 H -0.031216 0.000000 0.391776 0.540133 -0.019475 -0.020255 11 H -0.023169 -0.000000 0.390078 -0.019475 0.536064 -0.018218 12 H -0.034991 0.000000 0.384060 -0.020255 -0.018218 0.548372 13 O 0.487316 -0.000007 -0.085892 0.002566 0.000941 0.011391 14 O 0.469350 0.000001 -0.087071 0.006449 0.001979 0.004976 15 N 0.002001 -0.058030 -0.000611 0.000062 0.000007 0.000072 16 H 0.000805 0.108511 -0.000029 0.000002 0.000002 -0.000001 17 H 0.000061 0.001185 -0.000013 -0.000002 0.000001 0.000005 18 N 0.001187 -0.000911 -0.000541 0.000016 0.000085 0.000031 19 H 0.000773 0.004879 -0.000033 -0.000003 0.000003 0.000002 20 H 0.000063 -0.000044 -0.000004 -0.000002 0.000006 -0.000000 21 H -0.021256 -0.000668 0.003833 -0.000004 -0.000299 -0.000279 22 H -0.021226 -0.000817 0.004609 -0.000510 -0.000130 -0.000080 23 C 0.001516 0.001272 0.000203 -0.000020 -0.000001 -0.000049 24 H 0.000084 0.001438 0.000005 -0.000000 -0.000000 -0.000002 25 H 0.000170 -0.000636 0.000139 0.000013 -0.000007 -0.000028 26 H 0.000515 -0.000095 -0.000105 -0.000024 0.000007 0.000022 27 C 0.001845 0.002028 0.000224 -0.000004 -0.000071 -0.000019 28 H 0.000080 -0.000910 0.000006 -0.000000 -0.000004 -0.000000 29 H -0.000105 0.008501 0.000185 0.000008 -0.000058 -0.000020 30 H 0.000583 0.000221 -0.000153 -0.000001 0.000052 0.000014 13 14 15 16 17 18 1 C -0.000004 -0.000005 0.001187 -0.021256 0.000063 0.002001 2 O 0.000001 -0.000007 -0.000988 0.004192 -0.000035 -0.058135 3 C -0.000000 -0.000000 -0.000541 0.003833 -0.000004 -0.000611 4 H 0.000000 -0.000000 0.000085 -0.000299 0.000006 0.000007 5 H 0.000000 0.000000 0.000016 -0.000004 -0.000002 0.000062 6 H 0.000000 0.000000 0.000031 -0.000279 -0.000000 0.000072 7 C 0.487316 0.469350 0.002001 0.000805 0.000061 0.001187 8 O -0.000007 0.000001 -0.058030 0.108511 0.001185 -0.000911 9 C -0.085892 -0.087071 -0.000611 -0.000029 -0.000013 -0.000541 10 H 0.002566 0.006449 0.000062 0.000002 -0.000002 0.000016 11 H 0.000941 0.001979 0.000007 0.000002 0.000001 0.000085 12 H 0.011391 0.004976 0.000072 -0.000001 0.000005 0.000031 13 O 8.138170 -0.098277 -0.058135 -0.000915 0.001054 -0.000988 14 O -0.098277 8.162669 -0.000911 -0.000668 -0.000044 -0.058030 15 N -0.058135 -0.000911 6.402832 0.288654 0.362797 0.002344 16 H -0.000915 -0.000668 0.288654 0.368660 -0.013322 -0.001535 17 H 0.001054 -0.000044 0.362797 -0.013322 0.421974 -0.000022 18 N -0.000988 -0.058030 0.002344 -0.001535 -0.000022 6.402832 19 H -0.000643 -0.000817 -0.001875 0.003602 0.000044 0.285757 20 H -0.000035 0.001185 -0.000022 0.000033 -0.000000 0.362797 21 H 0.004192 0.108511 -0.001535 -0.000332 0.000033 0.288654 22 H 0.108658 0.004879 0.285757 -0.015365 -0.013215 -0.001875 23 C 0.001734 0.002028 0.256942 -0.023353 -0.026900 -0.001727 24 H -0.000086 0.000221 -0.023808 -0.005254 -0.004270 0.000009 25 H -0.000559 0.008501 -0.028440 -0.005082 0.005580 0.001164 26 H 0.001495 -0.000910 -0.023842 0.004996 -0.004568 0.000005 27 C 0.003044 0.001272 -0.001727 0.000622 0.000030 0.256942 28 H 0.000207 -0.000095 0.000005 -0.000004 -0.000000 -0.023842 29 H 0.007235 -0.000636 0.001164 0.001077 -0.000126 -0.028440 30 H -0.000809 0.001438 0.000009 0.000032 0.000000 -0.023808 19 20 21 22 23 24 1 C -0.021226 0.000061 0.000805 0.000773 0.001845 0.000583 2 O 0.108658 0.001054 -0.000915 -0.000643 0.003044 -0.000809 3 C 0.004609 -0.000013 -0.000029 -0.000033 0.000224 -0.000153 4 H -0.000130 0.000001 0.000002 0.000003 -0.000071 0.000052 5 H -0.000510 -0.000002 0.000002 -0.000003 -0.000004 -0.000001 6 H -0.000080 0.000005 -0.000001 0.000002 -0.000019 0.000014 7 C 0.000773 0.000063 -0.021256 -0.021226 0.001516 0.000084 8 O 0.004879 -0.000044 -0.000668 -0.000817 0.001272 0.001438 9 C -0.000033 -0.000004 0.003833 0.004609 0.000203 0.000005 10 H -0.000003 -0.000002 -0.000004 -0.000510 -0.000020 -0.000000 11 H 0.000003 0.000006 -0.000299 -0.000130 -0.000001 -0.000000 12 H 0.000002 -0.000000 -0.000279 -0.000080 -0.000049 -0.000002 13 O -0.000643 -0.000035 0.004192 0.108658 0.001734 -0.000086 14 O -0.000817 0.001185 0.108511 0.004879 0.002028 0.000221 15 N -0.001875 -0.000022 -0.001535 0.285757 0.256942 -0.023808 16 H 0.003602 0.000033 -0.000332 -0.015365 -0.023353 -0.005254 17 H 0.000044 -0.000000 0.000033 -0.013215 -0.026900 -0.004270 18 N 0.285757 0.362797 0.288654 -0.001875 -0.001727 0.000009 19 H 0.373866 -0.013215 -0.015365 -0.000397 0.000963 -0.000046 20 H -0.013215 0.421974 -0.013322 0.000044 0.000030 0.000000 21 H -0.015365 -0.013322 0.368660 0.003602 0.000622 0.000032 22 H -0.000397 0.000044 0.003602 0.373866 -0.023239 0.005103 23 C 0.000963 0.000030 0.000622 -0.023239 4.833546 0.405388 24 H -0.000046 0.000000 0.000032 0.005103 0.405388 0.515146 25 H 0.001124 -0.000126 0.001077 -0.004870 0.407256 -0.020153 26 H 0.000059 -0.000000 -0.000004 -0.005119 0.406315 -0.025442 27 C -0.023239 -0.026900 -0.023353 0.000963 0.000117 -0.000012 28 H -0.005119 -0.004568 0.004996 0.000059 -0.000016 0.000001 29 H -0.004870 0.005580 -0.005082 0.001124 -0.000086 -0.000023 30 H 0.005103 -0.004270 -0.005254 -0.000046 -0.000012 -0.000001 25 26 27 28 29 30 1 C -0.000105 0.000080 0.001516 0.000515 0.000170 0.000084 2 O 0.007235 0.000207 0.001734 0.001495 -0.000559 -0.000086 3 C 0.000185 0.000006 0.000203 -0.000105 0.000139 0.000005 4 H -0.000058 -0.000004 -0.000001 0.000007 -0.000007 -0.000000 5 H 0.000008 -0.000000 -0.000020 -0.000024 0.000013 -0.000000 6 H -0.000020 -0.000000 -0.000049 0.000022 -0.000028 -0.000002 7 C 0.000170 0.000515 0.001845 0.000080 -0.000105 0.000583 8 O -0.000636 -0.000095 0.002028 -0.000910 0.008501 0.000221 9 C 0.000139 -0.000105 0.000224 0.000006 0.000185 -0.000153 10 H 0.000013 -0.000024 -0.000004 -0.000000 0.000008 -0.000001 11 H -0.000007 0.000007 -0.000071 -0.000004 -0.000058 0.000052 12 H -0.000028 0.000022 -0.000019 -0.000000 -0.000020 0.000014 13 O -0.000559 0.001495 0.003044 0.000207 0.007235 -0.000809 14 O 0.008501 -0.000910 0.001272 -0.000095 -0.000636 0.001438 15 N -0.028440 -0.023842 -0.001727 0.000005 0.001164 0.000009 16 H -0.005082 0.004996 0.000622 -0.000004 0.001077 0.000032 17 H 0.005580 -0.004568 0.000030 -0.000000 -0.000126 0.000000 18 N 0.001164 0.000005 0.256942 -0.023842 -0.028440 -0.023808 19 H 0.001124 0.000059 -0.023239 -0.005119 -0.004870 0.005103 20 H -0.000126 -0.000000 -0.026900 -0.004568 0.005580 -0.004270 21 H 0.001077 -0.000004 -0.023353 0.004996 -0.005082 -0.005254 22 H -0.004870 -0.005119 0.000963 0.000059 0.001124 -0.000046 23 C 0.407256 0.406315 0.000117 -0.000016 -0.000086 -0.000012 24 H -0.020153 -0.025442 -0.000012 0.000001 -0.000023 -0.000001 25 H 0.492781 -0.020539 -0.000086 -0.000023 0.000644 -0.000023 26 H -0.020539 0.515008 -0.000016 -0.000001 -0.000023 0.000001 27 C -0.000086 -0.000016 4.833546 0.406315 0.407256 0.405388 28 H -0.000023 -0.000001 0.406315 0.515008 -0.020539 -0.025442 29 H 0.000644 -0.000023 0.407256 -0.020539 0.492781 -0.020153 30 H -0.000023 0.000001 0.405388 -0.025442 -0.020153 0.515146 Mulliken charges: 1 1 C 0.308280 2 O -0.521656 3 C -0.326614 4 H 0.132209 5 H 0.130490 6 H 0.124996 7 C 0.308280 8 O -0.525989 9 C -0.326614 10 H 0.130490 11 H 0.132209 12 H 0.124996 13 O -0.521656 14 O -0.525989 15 N -0.403499 16 H 0.302677 17 H 0.269693 18 N -0.403499 19 H 0.298124 20 H 0.269693 21 H 0.302677 22 H 0.298124 23 C -0.247548 24 H 0.151982 25 H 0.154880 26 H 0.151975 27 C -0.247548 28 H 0.151975 29 H 0.154880 30 H 0.151982 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.308280 2 O -0.521656 3 C 0.061081 7 C 0.308280 8 O -0.525989 9 C 0.061081 13 O -0.521656 14 O -0.525989 15 N 0.466994 18 N 0.466994 23 C 0.211289 27 C 0.211289 APT charges: 1 1 C 1.379206 2 O -1.180414 3 C -0.088592 4 H 0.006889 5 H 0.006091 6 H -0.004971 7 C 1.379206 8 O -1.196738 9 C -0.088592 10 H 0.006091 11 H 0.006889 12 H -0.004971 13 O -1.180414 14 O -1.196738 15 N -0.690704 16 H 0.618660 17 H 0.210743 18 N -0.690704 19 H 0.612347 20 H 0.210743 21 H 0.618660 22 H 0.612347 23 C 0.237585 24 H 0.017480 25 H 0.054748 26 H 0.017672 27 C 0.237585 28 H 0.017672 29 H 0.054748 30 H 0.017480 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.379206 2 O -1.180414 3 C -0.080584 7 C 1.379206 8 O -1.196738 9 C -0.080584 13 O -1.180414 14 O -1.196738 15 N 0.751046 18 N 0.751046 23 C 0.327485 27 C 0.327485 Electronic spatial extent (au): = 3226.9211 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3167 YY= -81.5499 ZZ= -87.3311 XY= 0.7483 XZ= 0.9993 YZ= -0.4138 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.7492 YY= -7.4840 ZZ= -13.2652 XY= 0.7483 XZ= 0.9993 YZ= -0.4138 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -592.7189 YYYY= -356.4801 ZZZZ= -3024.1140 XXXY= -35.7155 XXXZ= 7.6739 YYYX= -14.0920 YYYZ= -2.9386 ZZZX= 12.0615 ZZZY= -7.2634 XXYY= -150.0951 XXZZ= -625.2756 YYZZ= -638.3119 XXYZ= 1.0522 YYXZ= -4.9415 ZZXY= 32.2454 N-N= 7.988682952617D+02 E-N=-3.122203778504D+03 KE= 6.477236582592D+02 Symmetry AG KE= 3.237917868308D+02 Symmetry AU KE= 3.239318714283D+02 Exact polarizability: 101.957 -7.294 104.815 0.606 -0.545 139.156 Approx polarizability: 96.042 -11.050 112.918 0.463 -0.500 111.800 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -8.5279 -0.0007 -0.0005 0.0007 6.6282 9.6321 Low frequencies --- 28.7608 36.3292 38.5799 Diagonal vibrational polarizability: 172.2864877 219.5722470 181.8131598 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 AU AG AU Frequencies -- 28.7608 36.1098 38.5799 Red. masses -- 2.4070 1.0681 1.1935 Frc consts -- 0.0012 0.0008 0.0010 IR Inten -- 1.7993 0.0000 4.3067 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.00 2 8 -0.03 0.01 -0.03 -0.01 -0.01 -0.00 -0.00 -0.02 0.01 3 6 0.11 0.15 -0.00 0.02 0.02 0.00 -0.03 -0.04 0.00 4 1 0.12 0.44 -0.09 -0.00 0.45 -0.03 -0.06 0.38 0.00 5 1 0.38 0.08 0.10 0.41 -0.12 0.04 0.35 -0.19 -0.00 6 1 -0.05 0.04 -0.02 -0.27 -0.19 -0.01 -0.34 -0.26 0.00 7 6 0.01 0.04 0.00 0.01 0.01 -0.00 -0.01 -0.03 0.00 8 8 -0.02 0.01 0.04 -0.02 -0.02 0.00 0.02 -0.01 -0.01 9 6 0.11 0.15 -0.00 -0.02 -0.02 -0.00 -0.03 -0.04 0.00 10 1 0.38 0.08 0.10 -0.41 0.12 -0.04 0.35 -0.19 -0.00 11 1 0.12 0.44 -0.09 0.00 -0.45 0.03 -0.06 0.38 0.00 12 1 -0.05 0.04 -0.02 0.27 0.19 0.01 -0.34 -0.26 0.00 13 8 -0.03 0.01 -0.03 0.01 0.01 0.00 -0.00 -0.02 0.01 14 8 -0.02 0.01 0.04 0.02 0.02 -0.00 0.02 -0.01 -0.01 15 7 -0.05 -0.09 -0.00 -0.00 -0.01 0.01 0.02 0.04 -0.00 16 1 -0.05 -0.06 0.00 -0.01 -0.01 0.00 0.02 0.03 -0.00 17 1 -0.07 -0.11 -0.00 -0.01 -0.02 0.01 0.02 0.05 -0.01 18 7 -0.05 -0.09 -0.00 0.00 0.01 -0.01 0.02 0.04 -0.00 19 1 -0.06 -0.07 -0.00 0.00 0.00 -0.00 0.01 0.03 0.00 20 1 -0.07 -0.11 -0.00 0.01 0.02 -0.01 0.02 0.05 -0.01 21 1 -0.05 -0.06 0.00 0.01 0.01 -0.00 0.02 0.03 -0.00 22 1 -0.06 -0.07 -0.00 -0.00 -0.00 0.00 0.01 0.03 0.00 23 6 -0.01 -0.10 -0.00 0.01 -0.02 0.01 -0.00 0.04 -0.00 24 1 -0.00 -0.12 -0.00 0.00 -0.02 0.02 0.01 0.05 -0.01 25 1 0.01 -0.08 0.01 0.01 -0.01 0.01 -0.01 0.03 0.01 26 1 -0.01 -0.12 -0.00 0.01 -0.02 0.02 -0.01 0.05 -0.01 27 6 -0.01 -0.10 -0.00 -0.01 0.02 -0.01 -0.00 0.04 -0.00 28 1 -0.01 -0.12 -0.00 -0.01 0.02 -0.02 -0.01 0.05 -0.01 29 1 0.01 -0.08 0.01 -0.01 0.01 -0.01 -0.01 0.03 0.01 30 1 -0.00 -0.12 -0.00 -0.00 0.02 -0.02 0.01 0.05 -0.01 4 5 6 AG AU AU Frequencies -- 52.2271 58.1773 62.8017 Red. masses -- 3.5351 4.8682 3.4113 Frc consts -- 0.0057 0.0097 0.0079 IR Inten -- 0.0000 4.4252 7.4469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.00 -0.01 0.03 0.03 0.03 -0.04 0.01 2 8 -0.14 0.00 0.06 -0.18 -0.05 0.01 -0.12 -0.08 0.05 3 6 0.20 0.03 -0.00 -0.12 0.03 0.03 0.20 -0.03 0.01 4 1 0.27 -0.11 -0.18 -0.14 -0.02 0.12 0.24 -0.14 -0.11 5 1 0.13 0.09 0.07 -0.18 0.03 -0.01 0.14 0.01 0.05 6 1 0.38 0.12 0.08 -0.13 0.03 -0.00 0.32 0.02 0.07 7 6 0.05 -0.01 -0.00 -0.01 0.03 0.03 0.03 -0.04 0.01 8 8 -0.14 0.00 -0.06 0.22 0.11 0.06 0.05 -0.01 -0.02 9 6 -0.20 -0.03 0.00 -0.12 0.03 0.03 0.20 -0.03 0.01 10 1 -0.13 -0.09 -0.07 -0.18 0.03 -0.01 0.14 0.01 0.05 11 1 -0.27 0.11 0.18 -0.14 -0.02 0.12 0.24 -0.14 -0.11 12 1 -0.38 -0.12 -0.08 -0.13 0.03 -0.00 0.32 0.02 0.07 13 8 0.14 -0.00 -0.06 -0.18 -0.05 0.01 -0.12 -0.08 0.05 14 8 0.14 -0.00 0.06 0.22 0.11 0.06 0.05 -0.01 -0.02 15 7 -0.00 0.01 0.01 0.02 -0.05 -0.06 -0.04 0.07 -0.03 16 1 -0.07 -0.00 -0.05 0.10 -0.01 0.00 0.01 0.02 -0.01 17 1 -0.01 0.00 0.07 -0.00 -0.08 -0.14 0.00 0.12 -0.07 18 7 0.00 -0.01 -0.01 0.02 -0.05 -0.06 -0.04 0.07 -0.03 19 1 -0.06 -0.02 0.05 -0.07 -0.03 -0.01 -0.07 0.03 0.01 20 1 0.01 -0.00 -0.07 -0.00 -0.08 -0.14 0.00 0.12 -0.07 21 1 0.07 0.00 0.05 0.10 -0.01 0.00 0.01 0.02 -0.01 22 1 0.06 0.02 -0.05 -0.07 -0.03 -0.01 -0.07 0.03 0.01 23 6 0.00 0.01 0.08 0.07 -0.06 -0.07 -0.12 0.09 -0.02 24 1 -0.10 -0.01 0.15 0.29 -0.15 -0.19 -0.01 0.08 -0.09 25 1 0.01 0.01 -0.02 0.09 -0.03 0.17 -0.15 0.05 0.13 26 1 0.11 0.02 0.16 -0.12 -0.03 -0.20 -0.25 0.17 -0.09 27 6 -0.00 -0.01 -0.08 0.07 -0.06 -0.07 -0.12 0.09 -0.02 28 1 -0.11 -0.02 -0.16 -0.12 -0.03 -0.20 -0.25 0.17 -0.09 29 1 -0.01 -0.01 0.02 0.09 -0.03 0.17 -0.15 0.05 0.13 30 1 0.10 0.01 -0.15 0.29 -0.15 -0.19 -0.01 0.08 -0.09 7 8 9 AG AG AG Frequencies -- 67.1784 82.5893 92.9222 Red. masses -- 4.1995 7.4168 5.2893 Frc consts -- 0.0112 0.0298 0.0269 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.04 0.03 -0.02 0.16 0.01 -0.01 -0.06 2 8 0.12 -0.07 -0.14 -0.14 -0.12 0.12 -0.13 -0.08 -0.07 3 6 0.05 0.10 -0.04 0.02 0.05 0.17 0.01 0.02 -0.06 4 1 0.06 0.02 -0.04 0.03 -0.02 0.17 0.01 -0.01 -0.05 5 1 -0.05 0.18 0.05 -0.05 0.09 0.21 -0.02 0.04 -0.04 6 1 0.14 0.20 -0.12 0.07 0.11 0.13 0.03 0.04 -0.07 7 6 -0.06 0.04 0.04 -0.03 0.02 -0.16 -0.01 0.01 0.06 8 8 0.00 -0.12 0.06 0.19 0.02 0.22 0.14 0.03 -0.03 9 6 -0.05 -0.10 0.04 -0.02 -0.05 -0.17 -0.01 -0.02 0.06 10 1 0.05 -0.18 -0.05 0.05 -0.09 -0.21 0.02 -0.04 0.04 11 1 -0.06 -0.02 0.04 -0.03 0.02 -0.17 -0.01 0.01 0.05 12 1 -0.14 -0.20 0.12 -0.07 -0.11 -0.13 -0.03 -0.04 0.07 13 8 -0.12 0.07 0.14 0.14 0.12 -0.12 0.13 0.08 0.07 14 8 -0.00 0.12 -0.06 -0.19 -0.02 -0.22 -0.14 -0.03 0.03 15 7 0.01 0.02 0.09 -0.11 -0.10 0.04 0.21 -0.06 0.02 16 1 0.03 -0.07 0.08 -0.08 -0.09 0.07 0.19 -0.03 0.01 17 1 0.03 0.04 0.00 -0.12 -0.11 0.03 0.19 -0.09 0.01 18 7 -0.01 -0.02 -0.09 0.11 0.10 -0.04 -0.21 0.06 -0.02 19 1 0.02 -0.08 -0.09 0.08 0.04 -0.01 -0.18 0.02 -0.03 20 1 -0.03 -0.04 -0.00 0.12 0.11 -0.03 -0.19 0.09 -0.01 21 1 -0.03 0.07 -0.08 0.08 0.09 -0.07 -0.19 0.03 -0.01 22 1 -0.02 0.08 0.09 -0.08 -0.04 0.01 0.18 -0.02 0.03 23 6 -0.03 0.04 0.20 -0.08 -0.11 0.07 0.24 -0.07 0.02 24 1 0.05 -0.05 0.17 -0.15 -0.12 0.12 0.20 -0.06 0.04 25 1 -0.05 0.01 0.36 -0.07 -0.09 0.01 0.24 -0.07 -0.04 26 1 -0.12 0.15 0.16 -0.01 -0.12 0.12 0.29 -0.09 0.05 27 6 0.03 -0.04 -0.20 0.08 0.11 -0.07 -0.24 0.07 -0.02 28 1 0.12 -0.15 -0.16 0.01 0.12 -0.12 -0.29 0.09 -0.05 29 1 0.05 -0.01 -0.36 0.07 0.09 -0.01 -0.24 0.07 0.04 30 1 -0.05 0.05 -0.17 0.15 0.12 -0.12 -0.20 0.06 -0.04 10 11 12 AU AU AG Frequencies -- 97.4575 120.7636 121.3518 Red. masses -- 3.3244 1.4807 1.2541 Frc consts -- 0.0186 0.0127 0.0109 IR Inten -- 23.3646 8.5869 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.02 -0.02 0.01 -0.02 -0.00 0.02 0.00 2 8 0.12 -0.04 -0.11 -0.01 0.04 0.01 -0.02 0.03 0.03 3 6 -0.07 0.07 -0.01 0.01 -0.03 -0.02 0.00 -0.01 0.00 4 1 -0.10 0.08 0.07 0.02 -0.02 -0.04 0.00 -0.01 0.00 5 1 -0.12 0.11 0.02 0.03 -0.04 -0.04 0.02 -0.03 -0.02 6 1 -0.09 0.11 -0.12 0.02 -0.04 0.02 -0.01 -0.04 0.03 7 6 0.06 -0.02 -0.02 -0.02 0.01 -0.02 0.00 -0.02 -0.00 8 8 0.09 -0.06 0.08 -0.06 0.01 -0.05 0.01 0.04 -0.02 9 6 -0.07 0.07 -0.01 0.01 -0.03 -0.02 -0.00 0.01 -0.00 10 1 -0.12 0.11 0.02 0.03 -0.04 -0.04 -0.02 0.03 0.02 11 1 -0.10 0.08 0.07 0.02 -0.02 -0.04 -0.00 0.01 -0.00 12 1 -0.09 0.11 -0.12 0.02 -0.04 0.02 0.01 0.04 -0.03 13 8 0.12 -0.04 -0.11 -0.01 0.04 0.01 0.02 -0.03 -0.03 14 8 0.09 -0.06 0.08 -0.06 0.01 -0.05 -0.01 -0.04 0.02 15 7 -0.05 0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.02 -0.02 16 1 0.00 -0.06 0.01 0.05 -0.05 -0.00 0.04 -0.05 -0.01 17 1 -0.01 0.07 -0.07 0.02 -0.03 -0.09 0.02 -0.01 -0.09 18 7 -0.05 0.02 -0.01 0.03 -0.02 -0.01 -0.01 0.02 0.02 19 1 -0.04 0.01 -0.02 -0.01 0.04 0.00 0.01 -0.00 0.01 20 1 -0.01 0.07 -0.07 0.02 -0.03 -0.09 -0.02 0.01 0.09 21 1 0.00 -0.06 0.01 0.05 -0.05 -0.00 -0.04 0.05 0.01 22 1 -0.04 0.01 -0.02 -0.01 0.04 0.00 -0.01 0.00 -0.01 23 6 -0.13 0.04 0.07 0.04 -0.02 0.08 -0.01 -0.01 0.05 24 1 0.06 -0.04 -0.03 0.33 -0.17 -0.07 0.29 -0.15 -0.11 25 1 -0.17 -0.00 0.36 0.03 -0.01 0.48 -0.04 -0.03 0.47 26 1 -0.34 0.18 -0.05 -0.25 0.12 -0.09 -0.32 0.14 -0.13 27 6 -0.13 0.04 0.07 0.04 -0.02 0.08 0.01 0.01 -0.05 28 1 -0.34 0.18 -0.05 -0.25 0.12 -0.09 0.32 -0.14 0.13 29 1 -0.17 -0.00 0.36 0.03 -0.01 0.48 0.04 0.03 -0.47 30 1 0.06 -0.04 -0.03 0.33 -0.17 -0.07 -0.29 0.15 0.11 13 14 15 AU AG AG Frequencies -- 138.1057 154.9292 167.9475 Red. masses -- 2.2944 2.6811 2.7371 Frc consts -- 0.0258 0.0379 0.0455 IR Inten -- 8.6721 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.04 0.05 0.06 0.00 0.00 -0.00 0.05 2 8 -0.07 -0.02 -0.04 0.07 0.09 0.05 0.02 0.00 0.04 3 6 0.00 -0.00 -0.05 -0.01 -0.06 0.00 0.00 0.00 0.06 4 1 0.00 -0.01 -0.05 -0.03 -0.03 0.05 0.00 0.01 0.05 5 1 -0.00 -0.00 -0.05 0.02 -0.11 -0.09 0.00 0.01 0.06 6 1 0.00 -0.00 -0.04 -0.07 -0.12 0.05 0.00 0.01 0.05 7 6 -0.00 0.00 -0.04 -0.05 -0.06 -0.00 -0.00 0.00 -0.05 8 8 0.06 0.03 -0.04 0.06 0.09 -0.04 -0.02 -0.01 0.05 9 6 0.00 -0.00 -0.05 0.01 0.06 -0.00 -0.00 -0.00 -0.06 10 1 -0.00 -0.00 -0.05 -0.02 0.11 0.09 -0.00 -0.01 -0.06 11 1 0.00 -0.01 -0.05 0.03 0.03 -0.05 -0.00 -0.01 -0.05 12 1 0.00 -0.00 -0.04 0.07 0.12 -0.05 -0.00 -0.01 -0.05 13 8 -0.07 -0.02 -0.04 -0.07 -0.09 -0.05 -0.02 -0.00 -0.04 14 8 0.06 0.03 -0.04 -0.06 -0.09 0.04 0.02 0.01 -0.05 15 7 0.00 -0.00 -0.03 -0.00 0.01 -0.01 -0.08 0.13 0.01 16 1 -0.03 -0.07 -0.06 -0.04 -0.02 -0.03 -0.09 0.17 0.01 17 1 0.00 -0.00 -0.05 -0.01 -0.00 0.00 -0.18 -0.01 -0.00 18 7 0.00 -0.00 -0.03 0.00 -0.01 0.01 0.08 -0.13 -0.01 19 1 0.03 0.06 -0.06 -0.03 -0.04 0.02 0.09 -0.18 -0.01 20 1 0.00 -0.00 -0.05 0.01 0.00 -0.00 0.18 0.01 0.00 21 1 -0.03 -0.07 -0.06 0.04 0.02 0.03 0.09 -0.17 -0.01 22 1 0.03 0.06 -0.06 0.03 0.04 -0.02 -0.09 0.18 0.01 23 6 0.00 -0.00 0.19 0.02 0.00 0.16 0.19 0.05 0.01 24 1 -0.25 -0.08 0.37 -0.24 -0.06 0.34 0.34 -0.09 -0.05 25 1 0.01 -0.00 -0.00 0.03 0.02 -0.05 0.31 0.22 0.13 26 1 0.25 0.08 0.38 0.27 0.04 0.35 0.13 -0.04 -0.05 27 6 0.00 -0.00 0.19 -0.02 -0.00 -0.16 -0.19 -0.05 -0.01 28 1 0.25 0.08 0.38 -0.27 -0.04 -0.35 -0.13 0.04 0.05 29 1 0.01 -0.00 -0.00 -0.03 -0.02 0.05 -0.31 -0.22 -0.13 30 1 -0.25 -0.08 0.37 0.24 0.06 -0.34 -0.34 0.09 0.05 16 17 18 AU AU AG Frequencies -- 185.7839 231.5061 249.7437 Red. masses -- 3.0778 3.6942 2.6676 Frc consts -- 0.0626 0.1167 0.0980 IR Inten -- 16.0410 124.7920 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.00 -0.07 -0.05 -0.00 0.01 0.03 -0.00 2 8 -0.02 -0.08 -0.04 -0.08 -0.07 -0.04 0.02 0.02 0.01 3 6 0.01 0.04 -0.00 -0.03 0.13 -0.00 0.05 -0.08 -0.00 4 1 0.02 0.03 -0.03 -0.02 0.13 -0.04 0.06 -0.09 -0.04 5 1 -0.02 0.08 0.07 -0.07 0.20 0.15 0.08 -0.12 -0.07 6 1 0.04 0.09 -0.05 0.02 0.21 -0.11 0.05 -0.12 0.09 7 6 -0.02 -0.06 -0.00 -0.07 -0.05 -0.00 -0.01 -0.03 0.00 8 8 -0.03 -0.08 0.04 -0.08 -0.07 0.03 0.02 0.02 -0.01 9 6 0.01 0.04 -0.00 -0.03 0.13 -0.00 -0.05 0.08 0.00 10 1 -0.02 0.08 0.07 -0.07 0.20 0.15 -0.08 0.12 0.07 11 1 0.02 0.03 -0.03 -0.02 0.13 -0.04 -0.06 0.09 0.04 12 1 0.04 0.09 -0.05 0.02 0.21 -0.11 -0.05 0.12 -0.09 13 8 -0.02 -0.08 -0.04 -0.08 -0.07 -0.04 -0.02 -0.02 -0.01 14 8 -0.03 -0.08 0.04 -0.08 -0.07 0.03 -0.02 -0.02 0.01 15 7 -0.10 0.12 -0.00 0.22 -0.01 0.01 0.00 -0.00 0.23 16 1 -0.11 0.15 0.00 0.21 -0.07 -0.03 -0.05 0.09 0.27 17 1 -0.21 -0.02 -0.01 0.30 0.10 0.01 0.00 0.00 0.33 18 7 -0.10 0.12 -0.00 0.22 -0.01 0.01 -0.00 0.00 -0.23 19 1 -0.12 0.16 -0.00 0.21 -0.07 0.04 -0.05 0.10 -0.27 20 1 -0.21 -0.02 -0.01 0.30 0.10 0.01 -0.00 -0.00 -0.33 21 1 -0.11 0.15 0.00 0.21 -0.07 -0.03 0.05 -0.09 -0.27 22 1 -0.12 0.16 -0.00 0.21 -0.07 0.04 0.05 -0.10 0.27 23 6 0.18 0.04 0.01 0.02 0.07 -0.00 -0.01 -0.00 -0.02 24 1 0.26 -0.10 -0.00 -0.02 0.15 -0.00 0.10 0.13 -0.12 25 1 0.31 0.22 0.06 -0.08 -0.07 -0.01 -0.01 -0.01 -0.01 26 1 0.19 -0.07 -0.00 -0.01 0.14 -0.00 -0.11 -0.13 -0.12 27 6 0.18 0.04 0.01 0.02 0.07 -0.00 0.01 0.00 0.02 28 1 0.19 -0.07 -0.00 -0.01 0.14 -0.00 0.11 0.13 0.12 29 1 0.31 0.22 0.06 -0.08 -0.07 -0.01 0.01 0.01 0.01 30 1 0.26 -0.10 -0.00 -0.02 0.15 -0.00 -0.10 -0.13 0.12 19 20 21 AG AU AG Frequencies -- 263.2596 337.7895 474.2810 Red. masses -- 4.8551 3.3323 3.0794 Frc consts -- 0.1983 0.2240 0.4081 IR Inten -- 0.0000 408.1486 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.12 0.00 0.00 -0.06 -0.06 0.08 0.00 2 8 0.10 0.05 0.11 -0.04 -0.02 -0.07 -0.02 0.03 -0.15 3 6 0.00 -0.00 0.14 -0.00 -0.00 -0.09 0.04 -0.10 -0.01 4 1 0.00 0.01 0.13 0.00 -0.01 -0.10 0.10 -0.19 -0.14 5 1 0.01 0.00 0.15 0.00 -0.01 -0.11 0.14 -0.23 -0.23 6 1 0.01 0.00 0.14 -0.00 -0.01 -0.09 0.09 -0.24 0.33 7 6 0.00 0.00 -0.12 0.00 0.00 -0.06 0.06 -0.08 -0.00 8 8 -0.11 -0.04 0.11 0.05 0.02 -0.06 -0.02 0.02 0.16 9 6 -0.00 0.00 -0.14 -0.00 -0.00 -0.09 -0.04 0.10 0.01 10 1 -0.01 -0.00 -0.15 0.00 -0.01 -0.11 -0.14 0.23 0.23 11 1 -0.00 -0.01 -0.13 0.00 -0.01 -0.10 -0.10 0.19 0.14 12 1 -0.01 -0.00 -0.14 -0.00 -0.01 -0.09 -0.09 0.24 -0.33 13 8 -0.10 -0.05 -0.11 -0.04 -0.02 -0.07 0.02 -0.03 0.15 14 8 0.11 0.04 -0.11 0.05 0.02 -0.06 0.02 -0.02 -0.16 15 7 0.24 -0.03 0.00 -0.00 0.00 0.25 -0.00 0.00 -0.04 16 1 0.25 -0.07 -0.02 -0.06 0.08 0.27 0.09 -0.04 -0.02 17 1 0.33 0.08 -0.01 -0.01 0.00 0.37 0.00 -0.00 -0.18 18 7 -0.24 0.03 -0.00 -0.00 0.00 0.25 0.00 -0.00 0.04 19 1 -0.23 0.07 -0.04 0.05 -0.08 0.27 0.09 -0.04 0.02 20 1 -0.33 -0.08 0.01 -0.01 0.00 0.37 -0.00 0.00 0.18 21 1 -0.25 0.07 0.02 -0.06 0.08 0.27 -0.09 0.04 0.02 22 1 0.23 -0.07 0.04 0.05 -0.08 0.27 -0.09 0.04 -0.02 23 6 0.03 0.06 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 24 1 -0.02 0.14 0.00 0.11 0.14 -0.09 -0.02 -0.01 0.01 25 1 -0.08 -0.10 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.02 26 1 -0.00 0.14 -0.00 -0.10 -0.14 -0.10 0.02 0.01 0.01 27 6 -0.03 -0.06 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 28 1 0.00 -0.14 0.00 -0.10 -0.14 -0.10 -0.02 -0.01 -0.01 29 1 0.08 0.10 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 30 1 0.02 -0.14 -0.00 0.11 0.14 -0.09 0.02 0.01 -0.01 22 23 24 AU AG AU Frequencies -- 480.9900 583.3468 594.6942 Red. masses -- 3.4323 1.0729 1.1565 Frc consts -- 0.4679 0.2151 0.2410 IR Inten -- 23.3160 0.0000 20.8450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.00 0.02 0.00 0.00 0.01 0.00 0.02 2 8 -0.02 0.02 -0.17 0.00 -0.00 -0.02 -0.00 -0.03 -0.02 3 6 0.05 -0.10 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.04 4 1 0.11 -0.20 -0.17 -0.01 -0.01 0.04 -0.00 -0.00 0.07 5 1 0.15 -0.23 -0.23 -0.00 -0.02 -0.04 -0.00 -0.01 0.03 6 1 0.10 -0.24 0.35 -0.02 -0.02 0.01 -0.01 -0.01 0.05 7 6 -0.07 0.08 0.00 -0.02 -0.00 -0.00 0.01 0.00 0.02 8 8 -0.02 0.02 0.18 0.00 -0.00 0.02 -0.01 0.02 -0.02 9 6 0.05 -0.10 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.04 10 1 0.15 -0.23 -0.23 0.00 0.02 0.04 -0.00 -0.01 0.03 11 1 0.11 -0.20 -0.17 0.01 0.01 -0.04 -0.00 -0.00 0.07 12 1 0.10 -0.24 0.35 0.02 0.02 -0.01 -0.01 -0.01 0.05 13 8 -0.02 0.02 -0.17 -0.00 0.00 0.02 -0.00 -0.03 -0.02 14 8 -0.02 0.02 0.18 -0.00 0.00 -0.02 -0.01 0.02 -0.02 15 7 0.03 0.00 -0.00 0.00 -0.00 -0.03 0.00 0.00 -0.03 16 1 0.05 -0.02 -0.00 -0.27 0.11 -0.20 -0.27 0.11 -0.19 17 1 0.05 0.02 -0.02 -0.00 0.00 0.49 -0.00 0.00 0.49 18 7 0.03 0.00 -0.00 -0.00 0.00 0.03 0.00 0.00 -0.03 19 1 0.03 -0.01 0.01 -0.28 0.11 0.19 0.27 -0.11 -0.18 20 1 0.05 0.02 -0.02 0.00 -0.00 -0.49 -0.00 0.00 0.49 21 1 0.05 -0.02 -0.00 0.27 -0.11 0.20 -0.27 0.11 -0.19 22 1 0.03 -0.01 0.01 0.28 -0.11 -0.19 0.27 -0.11 -0.18 23 6 0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 -0.00 0.02 0.00 0.03 -0.04 -0.01 0.04 -0.05 -0.01 25 1 -0.00 -0.00 -0.01 -0.00 -0.00 0.07 -0.00 0.00 0.08 26 1 0.01 0.02 0.00 -0.03 0.04 -0.01 -0.04 0.05 -0.01 27 6 0.01 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 0.02 0.00 0.03 -0.04 0.01 -0.04 0.05 -0.01 29 1 -0.00 -0.00 -0.01 0.00 0.00 -0.07 -0.00 0.00 0.08 30 1 -0.00 0.02 0.00 -0.03 0.04 0.01 0.04 -0.05 -0.01 25 26 27 AG AU AG Frequencies -- 627.0087 630.2444 668.9649 Red. masses -- 2.3874 2.3585 5.8723 Frc consts -- 0.5530 0.5519 1.5483 IR Inten -- 0.0000 38.8013 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.08 0.01 0.19 0.09 0.00 -0.07 -0.03 0.07 2 8 -0.06 -0.04 -0.03 -0.06 -0.04 -0.03 0.07 -0.12 -0.18 3 6 0.03 0.01 0.04 0.03 0.01 0.03 0.00 -0.01 0.27 4 1 -0.12 -0.04 0.50 -0.12 -0.04 0.48 0.05 0.01 0.13 5 1 -0.13 -0.07 -0.30 -0.12 -0.07 -0.32 0.04 0.03 0.42 6 1 -0.20 -0.11 -0.04 -0.20 -0.12 -0.04 0.08 0.02 0.31 7 6 -0.19 -0.08 -0.01 0.19 0.09 0.00 0.07 0.03 -0.07 8 8 -0.08 -0.01 -0.02 -0.08 -0.02 -0.01 -0.02 0.15 -0.16 9 6 -0.03 -0.01 -0.04 0.03 0.01 0.03 -0.00 0.01 -0.27 10 1 0.13 0.07 0.30 -0.12 -0.07 -0.32 -0.04 -0.03 -0.42 11 1 0.12 0.04 -0.50 -0.12 -0.04 0.48 -0.05 -0.01 -0.13 12 1 0.20 0.11 0.04 -0.20 -0.12 -0.04 -0.08 -0.02 -0.31 13 8 0.06 0.04 0.03 -0.06 -0.04 -0.03 -0.07 0.12 0.18 14 8 0.08 0.01 0.02 -0.08 -0.02 -0.01 0.02 -0.15 0.16 15 7 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.00 16 1 0.03 -0.04 0.02 0.05 -0.04 0.03 -0.03 0.07 0.00 17 1 -0.00 -0.00 -0.08 0.01 0.01 -0.09 -0.02 -0.03 0.00 18 7 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 0.01 0.00 19 1 0.04 -0.05 -0.01 -0.05 -0.00 0.05 0.03 -0.05 -0.01 20 1 0.00 0.00 0.08 0.01 0.01 -0.09 0.02 0.03 -0.00 21 1 -0.03 0.04 -0.02 0.05 -0.04 0.03 0.03 -0.07 -0.00 22 1 -0.04 0.05 0.01 -0.05 -0.00 0.05 -0.03 0.05 0.01 23 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.02 -0.00 24 1 0.00 0.02 -0.01 0.00 0.01 0.00 -0.03 0.00 0.00 25 1 -0.00 -0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.05 0.00 26 1 -0.01 -0.02 -0.01 0.02 -0.00 0.00 -0.02 0.01 0.00 27 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 28 1 0.01 0.02 0.01 0.02 -0.00 0.00 0.02 -0.01 -0.00 29 1 0.00 0.01 0.02 0.01 0.01 -0.01 0.03 0.05 -0.00 30 1 -0.00 -0.02 0.01 0.00 0.01 0.00 0.03 -0.00 -0.00 28 29 30 AU AG AU Frequencies -- 675.1425 940.7917 943.3243 Red. masses -- 3.9959 4.7782 5.5604 Frc consts -- 1.0731 2.4917 2.9153 IR Inten -- 155.4659 0.0000 40.9708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.05 -0.01 -0.00 -0.18 -0.01 -0.00 -0.20 2 8 0.06 -0.09 -0.14 -0.08 0.18 -0.04 -0.09 0.20 -0.04 3 6 0.00 -0.01 0.21 0.02 -0.02 0.19 0.02 -0.02 0.21 4 1 0.03 0.01 0.11 -0.01 0.03 0.28 -0.02 0.03 0.31 5 1 0.03 0.02 0.32 -0.02 0.03 0.31 -0.02 0.04 0.34 6 1 0.06 0.02 0.24 0.01 -0.01 0.19 0.01 -0.01 0.21 7 6 -0.06 -0.02 0.05 0.01 0.00 0.18 -0.01 -0.00 -0.20 8 8 -0.02 0.11 -0.13 0.08 -0.17 -0.03 0.09 -0.18 -0.03 9 6 0.00 -0.01 0.21 -0.02 0.02 -0.19 0.02 -0.02 0.21 10 1 0.03 0.02 0.32 0.02 -0.03 -0.31 -0.02 0.04 0.34 11 1 0.03 0.01 0.11 0.01 -0.03 -0.28 -0.02 0.03 0.31 12 1 0.06 0.02 0.24 -0.01 0.01 -0.19 0.01 -0.01 0.21 13 8 0.06 -0.09 -0.14 0.08 -0.18 0.04 -0.09 0.20 -0.04 14 8 -0.02 0.11 -0.13 -0.08 0.17 0.03 0.09 -0.18 -0.03 15 7 -0.00 -0.00 0.03 -0.02 0.00 0.00 0.00 0.00 0.02 16 1 0.17 -0.02 0.15 0.04 -0.13 0.00 -0.06 -0.10 -0.06 17 1 0.00 -0.00 -0.32 0.10 0.16 -0.00 -0.01 -0.01 0.05 18 7 -0.00 -0.00 0.03 0.02 -0.00 -0.00 0.00 0.00 0.02 19 1 -0.16 0.03 0.14 -0.04 0.13 0.00 0.05 0.11 -0.05 20 1 0.00 -0.00 -0.32 -0.10 -0.16 0.00 -0.01 -0.01 0.05 21 1 0.17 -0.02 0.15 -0.04 0.13 -0.00 -0.06 -0.10 -0.06 22 1 -0.16 0.03 0.14 0.04 -0.13 -0.00 0.05 0.11 -0.05 23 6 -0.00 -0.00 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.02 24 1 -0.02 0.02 0.01 0.05 -0.10 -0.01 0.05 0.11 -0.04 25 1 -0.00 -0.00 -0.03 0.10 0.17 -0.00 -0.01 -0.01 -0.06 26 1 0.02 -0.02 0.01 0.05 -0.11 0.02 -0.05 -0.10 -0.04 27 6 -0.00 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 0.02 28 1 0.02 -0.02 0.01 -0.05 0.11 -0.02 -0.05 -0.10 -0.04 29 1 -0.00 -0.00 -0.03 -0.10 -0.17 0.00 -0.01 -0.01 -0.06 30 1 -0.02 0.02 0.01 -0.05 0.10 0.01 0.05 0.11 -0.04 31 32 33 AU AG AG Frequencies -- 996.9069 1007.5872 1030.4962 Red. masses -- 1.0585 1.1149 1.4790 Frc consts -- 0.6198 0.6669 0.9254 IR Inten -- 40.5473 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.00 0.00 0.02 0.00 -0.00 -0.01 2 8 -0.00 0.00 0.00 0.01 -0.03 0.00 0.01 -0.02 0.03 3 6 -0.01 0.00 0.00 -0.00 0.01 -0.02 -0.05 0.11 0.02 4 1 0.00 -0.00 -0.03 0.00 -0.01 -0.03 0.03 -0.17 -0.15 5 1 0.01 -0.00 0.00 0.01 -0.01 -0.04 0.11 -0.10 -0.34 6 1 0.01 0.00 0.03 0.00 -0.00 0.00 0.02 -0.10 0.52 7 6 0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.01 8 8 0.00 -0.00 -0.00 -0.01 0.02 -0.00 0.02 -0.04 -0.04 9 6 -0.01 0.00 0.00 0.00 -0.01 0.02 0.05 -0.11 -0.02 10 1 0.01 -0.00 0.00 -0.01 0.01 0.04 -0.11 0.10 0.34 11 1 0.00 -0.00 -0.03 -0.00 0.01 0.03 -0.03 0.17 0.15 12 1 0.01 0.00 0.03 -0.00 0.00 -0.00 -0.02 0.10 -0.52 13 8 -0.00 0.00 0.00 -0.01 0.03 -0.00 -0.01 0.02 -0.03 14 8 0.00 -0.00 -0.00 0.01 -0.02 0.00 -0.02 0.04 0.04 15 7 -0.02 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 16 1 0.08 -0.15 0.03 0.08 -0.14 0.02 0.01 0.03 0.02 17 1 0.25 0.34 0.01 0.26 0.35 0.01 -0.01 -0.02 0.02 18 7 -0.02 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 19 1 0.09 -0.15 -0.03 -0.08 0.14 0.02 0.01 0.02 -0.02 20 1 0.25 0.34 0.01 -0.26 -0.35 -0.01 0.01 0.02 -0.02 21 1 0.08 -0.15 0.03 -0.08 0.14 -0.02 -0.01 -0.03 -0.02 22 1 0.09 -0.15 -0.03 0.08 -0.14 -0.02 -0.01 -0.02 0.02 23 6 -0.04 0.00 -0.00 -0.05 -0.00 -0.00 0.00 -0.00 -0.01 24 1 0.10 -0.22 -0.03 0.09 -0.23 -0.03 -0.02 -0.03 0.01 25 1 0.18 0.31 -0.00 0.18 0.31 0.00 -0.01 -0.02 0.02 26 1 0.09 -0.23 0.04 0.09 -0.24 0.04 0.01 0.05 0.01 27 6 -0.04 0.00 -0.00 0.05 0.00 0.00 -0.00 0.00 0.01 28 1 0.09 -0.23 0.04 -0.09 0.24 -0.04 -0.01 -0.05 -0.01 29 1 0.18 0.31 -0.00 -0.18 -0.31 -0.00 0.01 0.02 -0.02 30 1 0.10 -0.22 -0.03 -0.09 0.23 0.03 0.02 0.03 -0.01 34 35 36 AU AU AG Frequencies -- 1031.3228 1057.1613 1058.5812 Red. masses -- 1.4911 4.3585 4.7276 Frc consts -- 0.9344 2.8699 3.1213 IR Inten -- 23.6953 18.1063 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.04 0.01 -0.00 -0.00 -0.00 0.00 2 8 0.01 -0.02 0.03 -0.00 -0.00 0.01 0.00 -0.02 -0.00 3 6 -0.05 0.11 0.02 -0.04 0.00 0.00 0.00 0.00 -0.00 4 1 0.03 -0.17 -0.15 0.02 -0.01 -0.16 -0.00 -0.00 0.01 5 1 0.11 -0.10 -0.34 0.07 -0.02 0.05 -0.00 -0.00 -0.02 6 1 0.02 -0.10 0.52 0.06 0.02 0.11 -0.01 -0.01 0.00 7 6 0.00 -0.00 -0.01 0.04 0.01 -0.00 0.00 0.00 -0.00 8 8 0.02 -0.04 -0.04 0.00 -0.01 -0.01 -0.00 0.02 -0.00 9 6 -0.05 0.11 0.02 -0.04 0.00 0.00 -0.00 -0.00 0.00 10 1 0.11 -0.10 -0.34 0.07 -0.02 0.05 0.00 0.00 0.02 11 1 0.03 -0.17 -0.15 0.02 -0.01 -0.16 0.00 0.00 -0.01 12 1 0.02 -0.10 0.52 0.06 0.02 0.11 0.01 0.01 -0.00 13 8 0.01 -0.02 0.03 -0.00 -0.00 0.01 -0.00 0.02 0.00 14 8 0.02 -0.04 -0.04 0.00 -0.01 -0.01 0.00 -0.02 0.00 15 7 0.00 0.01 0.00 -0.08 -0.24 0.00 -0.08 -0.26 0.00 16 1 -0.00 0.02 0.00 -0.06 -0.20 0.03 -0.05 -0.21 0.04 17 1 -0.02 -0.01 0.00 -0.05 -0.21 0.00 -0.01 -0.18 0.01 18 7 0.00 0.01 0.00 -0.08 -0.24 0.00 0.08 0.26 -0.00 19 1 0.00 0.02 -0.00 -0.05 -0.20 -0.03 0.06 0.24 0.02 20 1 -0.02 -0.01 0.00 -0.05 -0.21 0.00 0.01 0.18 -0.01 21 1 -0.00 0.02 0.00 -0.06 -0.20 0.03 0.05 0.21 -0.04 22 1 0.00 0.02 -0.00 -0.05 -0.20 -0.03 -0.06 -0.24 -0.02 23 6 -0.00 -0.02 0.00 0.07 0.26 0.00 0.07 0.28 -0.01 24 1 -0.01 0.01 0.00 0.09 0.21 0.01 0.09 0.17 0.01 25 1 -0.02 -0.04 -0.00 0.06 0.26 -0.00 0.09 0.32 0.01 26 1 -0.01 0.01 -0.00 0.08 0.21 -0.01 0.11 0.21 0.01 27 6 -0.00 -0.02 0.00 0.07 0.26 0.00 -0.07 -0.28 0.01 28 1 -0.01 0.01 -0.00 0.08 0.21 -0.01 -0.11 -0.21 -0.01 29 1 -0.02 -0.04 -0.00 0.06 0.26 -0.00 -0.09 -0.32 -0.01 30 1 -0.01 0.01 0.00 0.09 0.21 0.01 -0.09 -0.17 -0.01 37 38 39 AG AU AU Frequencies -- 1061.9111 1064.8272 1070.1253 Red. masses -- 1.2090 1.1339 2.0013 Frc consts -- 0.8033 0.7575 1.3503 IR Inten -- 0.0000 128.1328 14.3656 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.00 0.00 0.00 0.01 0.15 0.06 -0.00 2 8 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.01 -0.01 3 6 -0.05 -0.01 0.00 -0.00 0.00 -0.01 -0.11 -0.05 0.01 4 1 0.02 0.01 -0.19 0.00 -0.00 -0.02 0.04 0.08 -0.46 5 1 0.07 -0.01 0.11 0.00 -0.00 -0.01 0.17 -0.01 0.37 6 1 0.08 0.04 0.09 0.00 0.00 -0.01 0.21 0.13 0.09 7 6 -0.05 -0.02 0.00 0.00 0.00 0.01 0.15 0.06 -0.00 8 8 -0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.03 -0.01 0.00 9 6 0.05 0.01 -0.00 -0.00 0.00 -0.01 -0.11 -0.05 0.01 10 1 -0.07 0.01 -0.11 0.00 -0.00 -0.01 0.17 -0.01 0.37 11 1 -0.02 -0.01 0.19 0.00 -0.00 -0.02 0.04 0.08 -0.46 12 1 -0.08 -0.04 -0.09 0.00 0.00 -0.01 0.21 0.13 0.09 13 8 0.01 -0.00 -0.00 0.00 -0.02 0.00 -0.03 -0.01 -0.01 14 8 0.00 0.00 0.00 -0.00 0.02 0.00 -0.03 -0.01 0.00 15 7 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 0.03 0.00 16 1 -0.11 -0.18 -0.14 -0.13 -0.19 -0.15 0.00 0.03 -0.00 17 1 0.00 -0.01 -0.09 0.00 0.00 -0.12 -0.01 0.01 0.00 18 7 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.03 0.00 19 1 -0.11 -0.18 0.14 0.13 0.20 -0.15 -0.00 0.02 0.01 20 1 -0.00 0.01 0.09 0.00 0.00 -0.12 -0.01 0.01 0.00 21 1 0.11 0.18 0.14 -0.13 -0.19 -0.15 0.00 0.03 -0.00 22 1 0.11 0.18 -0.14 0.13 0.20 -0.15 -0.00 0.02 0.01 23 6 0.00 0.01 0.06 -0.00 -0.00 0.07 -0.01 -0.03 -0.00 24 1 0.14 0.32 -0.10 0.16 0.33 -0.11 -0.02 -0.02 0.00 25 1 0.00 0.00 -0.17 0.00 -0.01 -0.19 -0.02 -0.06 0.00 26 1 -0.14 -0.31 -0.11 -0.15 -0.33 -0.12 -0.01 -0.00 0.00 27 6 -0.00 -0.01 -0.06 -0.00 -0.00 0.07 -0.01 -0.03 -0.00 28 1 0.14 0.31 0.11 -0.15 -0.33 -0.12 -0.01 -0.00 0.00 29 1 -0.00 -0.00 0.17 0.00 -0.01 -0.19 -0.02 -0.06 0.00 30 1 -0.14 -0.32 0.10 0.16 0.33 -0.11 -0.02 -0.02 0.00 40 41 42 AG AU AG Frequencies -- 1071.3518 1322.5340 1327.5952 Red. masses -- 1.7197 1.3667 1.3584 Frc consts -- 1.1629 1.4085 1.4106 IR Inten -- 0.0000 29.3349 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.06 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 2 8 -0.03 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 -0.09 -0.05 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 0.04 0.07 -0.38 0.00 0.01 0.00 0.00 -0.00 -0.01 5 1 0.14 -0.01 0.32 -0.01 0.00 0.00 -0.00 -0.00 -0.01 6 1 0.17 0.11 0.06 -0.00 0.00 -0.01 -0.00 0.00 -0.01 7 6 -0.12 -0.06 0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 8 8 -0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 0.09 0.05 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 -0.14 0.01 -0.32 -0.01 0.00 0.00 0.00 0.00 0.01 11 1 -0.04 -0.07 0.38 0.00 0.01 0.00 -0.00 0.00 0.01 12 1 -0.17 -0.11 -0.06 -0.00 0.00 -0.01 0.00 -0.00 0.01 13 8 0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 14 8 0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 15 7 -0.00 0.00 0.00 -0.08 0.00 -0.00 -0.08 0.00 -0.00 16 1 0.06 0.10 0.08 0.08 -0.13 0.10 0.07 -0.13 0.09 17 1 -0.00 -0.00 0.07 0.23 0.40 0.01 0.24 0.41 0.01 18 7 0.00 -0.00 -0.00 -0.08 0.00 -0.00 0.08 -0.00 0.00 19 1 0.07 0.10 -0.08 0.08 -0.13 -0.10 -0.07 0.13 0.08 20 1 0.00 0.00 -0.07 0.23 0.40 0.01 -0.24 -0.41 -0.01 21 1 -0.06 -0.10 -0.08 0.08 -0.13 0.10 -0.07 0.13 -0.09 22 1 -0.07 -0.10 0.08 0.08 -0.13 -0.10 0.07 -0.13 -0.08 23 6 0.00 -0.00 -0.04 0.09 -0.03 0.00 0.09 -0.03 0.00 24 1 -0.09 -0.19 0.06 -0.13 0.22 0.08 -0.12 0.21 0.08 25 1 -0.00 0.00 0.11 -0.07 -0.25 0.00 -0.07 -0.26 0.00 26 1 0.09 0.20 0.07 -0.12 0.22 -0.09 -0.12 0.21 -0.09 27 6 -0.00 0.00 0.04 0.09 -0.03 0.00 -0.09 0.03 -0.00 28 1 -0.09 -0.20 -0.07 -0.12 0.22 -0.09 0.12 -0.21 0.09 29 1 0.00 -0.00 -0.11 -0.07 -0.25 0.00 0.07 0.26 -0.00 30 1 0.09 0.19 -0.06 -0.13 0.22 0.08 0.12 -0.21 -0.08 43 44 45 AG AU AG Frequencies -- 1363.7162 1367.8361 1368.7809 Red. masses -- 1.2698 1.3244 1.3250 Frc consts -- 1.3914 1.4600 1.4626 IR Inten -- 0.0000 14.1633 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.00 -0.00 -0.05 -0.00 -0.00 -0.05 2 8 0.00 0.00 -0.00 0.01 -0.02 0.02 0.01 -0.02 0.02 3 6 -0.00 0.00 0.00 -0.01 0.00 -0.09 -0.01 0.00 -0.09 4 1 0.00 0.00 -0.01 -0.14 -0.05 0.37 -0.14 -0.06 0.38 5 1 -0.00 -0.00 -0.01 0.12 0.12 0.36 0.12 0.12 0.37 6 1 -0.00 0.00 -0.00 0.11 -0.12 0.34 0.11 -0.12 0.35 7 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.05 0.00 0.00 0.05 8 8 0.00 0.00 -0.00 -0.01 0.03 0.02 -0.01 0.03 0.02 9 6 0.00 -0.00 -0.00 -0.01 0.00 -0.09 0.01 -0.00 0.09 10 1 0.00 0.00 0.01 0.12 0.12 0.36 -0.12 -0.12 -0.37 11 1 -0.00 -0.00 0.01 -0.14 -0.05 0.37 0.14 0.06 -0.38 12 1 0.00 -0.00 0.00 0.11 -0.12 0.34 -0.11 0.12 -0.35 13 8 -0.00 -0.00 0.00 0.01 -0.02 0.02 -0.01 0.02 -0.02 14 8 -0.00 -0.00 0.00 -0.01 0.03 0.02 0.01 -0.03 -0.02 15 7 -0.00 -0.00 0.07 -0.00 0.00 -0.02 -0.00 0.00 0.00 16 1 -0.26 -0.27 -0.14 0.07 0.06 0.03 -0.00 -0.01 -0.01 17 1 0.01 0.01 -0.25 0.00 0.00 0.06 0.00 0.01 -0.01 18 7 0.00 0.00 -0.07 -0.00 0.00 -0.02 0.00 -0.00 -0.00 19 1 -0.26 -0.27 0.14 -0.07 -0.06 0.03 -0.01 0.00 -0.00 20 1 -0.01 -0.01 0.25 0.00 0.00 0.06 -0.00 -0.01 0.01 21 1 0.26 0.27 0.14 0.07 0.06 0.03 0.00 0.01 0.01 22 1 0.26 0.27 -0.14 -0.07 -0.06 0.03 0.01 -0.00 0.00 23 6 0.00 -0.00 -0.08 0.00 0.00 0.02 0.00 -0.00 -0.00 24 1 -0.14 -0.11 0.04 0.02 0.03 -0.01 -0.01 -0.00 0.01 25 1 -0.00 0.00 0.21 -0.00 -0.00 -0.04 -0.00 -0.01 0.01 26 1 0.14 0.12 0.05 -0.03 -0.03 -0.01 -0.00 0.00 -0.01 27 6 -0.00 0.00 0.08 0.00 0.00 0.02 -0.00 0.00 0.00 28 1 -0.14 -0.12 -0.05 -0.03 -0.03 -0.01 0.00 -0.00 0.01 29 1 0.00 -0.00 -0.21 -0.00 -0.00 -0.04 0.00 0.01 -0.01 30 1 0.14 0.11 -0.04 0.02 0.03 -0.01 0.01 0.00 -0.01 46 47 48 AU AU AG Frequencies -- 1371.8391 1455.0599 1456.3968 Red. masses -- 1.2864 1.5861 1.4448 Frc consts -- 1.4264 1.9785 1.8055 IR Inten -- 24.7654 517.0457 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.01 -0.02 0.12 -0.01 0.02 -0.10 2 8 0.00 -0.01 0.01 -0.02 0.05 -0.04 0.02 -0.05 0.04 3 6 -0.00 0.00 -0.02 -0.02 0.03 -0.03 0.02 -0.03 0.02 4 1 -0.03 -0.01 0.08 -0.04 -0.42 0.16 0.03 0.44 -0.13 5 1 0.02 0.03 0.08 0.44 -0.10 0.12 -0.43 0.10 -0.12 6 1 0.02 -0.03 0.08 -0.05 0.07 -0.18 0.07 -0.07 0.20 7 6 0.00 -0.00 -0.01 0.01 -0.02 0.12 0.01 -0.02 0.10 8 8 -0.00 0.01 0.01 0.01 -0.03 -0.03 -0.01 0.02 0.02 9 6 -0.00 0.00 -0.02 -0.02 0.03 -0.03 -0.02 0.03 -0.02 10 1 0.02 0.03 0.08 0.44 -0.10 0.12 0.43 -0.10 0.12 11 1 -0.03 -0.01 0.08 -0.04 -0.42 0.16 -0.03 -0.44 0.13 12 1 0.02 -0.03 0.08 -0.05 0.07 -0.18 -0.07 0.07 -0.20 13 8 0.00 -0.01 0.01 -0.02 0.05 -0.04 -0.02 0.05 -0.04 14 8 -0.00 0.01 0.01 0.01 -0.03 -0.03 0.01 -0.02 -0.02 15 7 -0.00 -0.00 0.07 -0.00 0.00 -0.00 -0.00 0.01 -0.00 16 1 -0.25 -0.26 -0.14 -0.03 -0.01 -0.01 -0.01 -0.03 -0.02 17 1 0.01 0.01 -0.23 0.01 0.02 -0.02 -0.01 -0.01 0.00 18 7 -0.00 -0.00 0.07 -0.00 0.00 -0.00 0.00 -0.01 0.00 19 1 0.25 0.26 -0.14 0.02 -0.01 0.02 -0.01 0.02 -0.02 20 1 0.01 0.01 -0.23 0.01 0.02 -0.02 0.01 0.01 -0.00 21 1 -0.25 -0.26 -0.14 -0.03 -0.01 -0.01 0.01 0.03 0.02 22 1 0.25 0.26 -0.14 0.02 -0.01 0.02 0.01 -0.02 0.02 23 6 0.00 -0.00 -0.07 0.01 0.01 -0.00 0.01 0.01 0.00 24 1 -0.12 -0.15 0.04 -0.03 -0.03 0.03 -0.01 -0.05 0.02 25 1 -0.01 -0.00 0.17 -0.04 -0.05 0.02 -0.02 -0.03 -0.03 26 1 0.12 0.15 0.04 -0.01 -0.07 -0.03 -0.03 -0.02 -0.03 27 6 0.00 -0.00 -0.07 0.01 0.01 -0.00 -0.01 -0.01 -0.00 28 1 0.12 0.15 0.04 -0.01 -0.07 -0.03 0.03 0.02 0.03 29 1 -0.01 -0.00 0.17 -0.04 -0.05 0.02 0.02 0.03 0.03 30 1 -0.12 -0.15 0.04 -0.03 -0.03 0.03 0.01 0.05 -0.02 49 50 51 AU AG AU Frequencies -- 1467.1414 1470.0045 1473.1122 Red. masses -- 1.3140 1.2242 1.2426 Frc consts -- 1.6664 1.5586 1.5887 IR Inten -- 192.8868 0.0000 186.8298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.06 -0.01 0.01 0.04 -0.01 0.00 0.07 2 8 -0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.02 -0.01 3 6 -0.00 -0.01 -0.02 -0.00 -0.02 -0.02 -0.02 -0.03 -0.03 4 1 -0.05 0.11 0.09 -0.05 0.19 0.07 -0.11 0.37 0.17 5 1 0.01 -0.01 -0.03 -0.07 0.00 -0.05 -0.04 -0.07 -0.18 6 1 0.13 0.05 0.04 0.15 0.04 0.09 0.38 0.17 0.13 7 6 -0.02 0.02 0.06 0.01 -0.01 -0.04 -0.01 0.00 0.07 8 8 0.01 -0.03 -0.02 0.01 -0.02 -0.01 0.01 -0.03 -0.02 9 6 -0.00 -0.01 -0.02 0.00 0.02 0.02 -0.02 -0.03 -0.03 10 1 0.01 -0.01 -0.03 0.07 -0.00 0.05 -0.04 -0.07 -0.18 11 1 -0.05 0.11 0.09 0.05 -0.19 -0.07 -0.11 0.37 0.17 12 1 0.13 0.05 0.04 -0.15 -0.04 -0.09 0.38 0.17 0.13 13 8 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.02 -0.01 14 8 0.01 -0.03 -0.02 -0.01 0.02 0.01 0.01 -0.03 -0.02 15 7 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 16 1 -0.00 0.04 0.06 -0.03 0.02 0.02 -0.01 -0.01 -0.01 17 1 -0.01 -0.03 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.01 18 7 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 19 1 0.03 0.04 -0.06 0.01 -0.03 0.02 0.01 -0.02 0.02 20 1 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.01 21 1 -0.00 0.04 0.06 0.03 -0.02 -0.02 -0.01 -0.01 -0.01 22 1 0.03 0.04 -0.06 -0.01 0.03 -0.02 0.01 -0.02 0.02 23 6 -0.04 -0.07 0.00 -0.03 -0.07 0.00 0.01 0.03 -0.00 24 1 0.10 0.34 -0.17 0.10 0.31 -0.16 -0.05 -0.13 0.08 25 1 0.21 0.28 0.00 0.21 0.27 -0.03 -0.09 -0.12 0.02 26 1 0.09 0.34 0.17 0.07 0.36 0.16 -0.03 -0.17 -0.07 27 6 -0.04 -0.07 0.00 0.03 0.07 -0.00 0.01 0.03 -0.00 28 1 0.09 0.34 0.17 -0.07 -0.36 -0.16 -0.03 -0.17 -0.07 29 1 0.21 0.28 0.00 -0.21 -0.27 0.03 -0.09 -0.12 0.02 30 1 0.10 0.34 -0.17 -0.10 -0.31 0.16 -0.05 -0.13 0.08 52 53 54 AG AU AG Frequencies -- 1473.2813 1483.8870 1485.1034 Red. masses -- 1.3053 1.4847 1.6828 Frc consts -- 1.6693 1.9261 2.1867 IR Inten -- 0.0000 367.9811 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.08 0.01 0.02 0.11 0.01 0.02 0.13 2 8 -0.01 0.02 -0.02 -0.02 0.03 -0.03 -0.02 0.03 -0.03 3 6 -0.02 -0.03 -0.03 0.04 0.00 -0.05 0.03 0.00 -0.05 4 1 -0.12 0.30 0.21 0.05 0.06 -0.16 0.05 0.04 -0.15 5 1 0.06 -0.10 -0.17 -0.35 0.25 0.20 -0.33 0.25 0.21 6 1 0.39 0.21 0.07 -0.25 -0.32 0.21 -0.24 -0.32 0.20 7 6 0.02 -0.01 -0.08 0.01 0.02 0.11 -0.01 -0.02 -0.13 8 8 0.02 -0.03 -0.03 0.02 -0.04 -0.03 0.02 -0.05 -0.04 9 6 0.02 0.03 0.03 0.04 0.00 -0.05 -0.03 -0.00 0.05 10 1 -0.06 0.10 0.17 -0.35 0.25 0.20 0.33 -0.25 -0.21 11 1 0.12 -0.30 -0.21 0.05 0.06 -0.16 -0.05 -0.04 0.15 12 1 -0.39 -0.21 -0.07 -0.25 -0.32 0.21 0.24 0.32 -0.20 13 8 0.01 -0.02 0.02 -0.02 0.03 -0.03 0.02 -0.03 0.03 14 8 -0.02 0.03 0.03 0.02 -0.04 -0.03 -0.02 0.05 0.04 15 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 16 1 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.02 0.03 17 1 0.01 0.01 -0.00 -0.01 -0.01 -0.02 0.02 0.02 -0.00 18 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 19 1 -0.02 -0.01 0.00 0.02 -0.01 0.00 -0.02 -0.04 0.02 20 1 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 -0.02 -0.02 0.00 21 1 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.02 -0.03 22 1 0.02 0.01 -0.00 0.02 -0.01 0.00 0.02 0.04 -0.02 23 6 0.01 0.04 0.00 0.00 0.01 -0.00 0.00 0.02 0.00 24 1 -0.02 -0.18 0.07 -0.02 -0.01 0.02 0.04 -0.11 0.01 25 1 -0.11 -0.14 -0.03 -0.03 -0.04 0.04 -0.06 -0.08 -0.06 26 1 -0.03 -0.15 -0.07 0.01 -0.08 -0.02 -0.01 -0.03 -0.02 27 6 -0.01 -0.04 -0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.00 28 1 0.03 0.15 0.07 0.01 -0.08 -0.02 0.01 0.03 0.02 29 1 0.11 0.14 0.03 -0.03 -0.04 0.04 0.06 0.08 0.06 30 1 0.02 0.18 -0.07 -0.02 -0.01 0.02 -0.04 0.11 -0.01 55 56 57 AU AG AG Frequencies -- 1496.8444 1498.7459 1507.7291 Red. masses -- 1.0406 1.0560 1.0450 Frc consts -- 1.3737 1.3976 1.3996 IR Inten -- 5.4139 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.01 -0.02 0.01 -0.00 0.00 -0.01 2 8 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 4 1 0.00 -0.00 0.00 -0.00 0.06 -0.01 0.00 -0.01 0.00 5 1 0.01 -0.01 -0.01 -0.05 0.02 -0.01 0.01 -0.01 -0.00 6 1 0.01 0.01 -0.01 0.02 -0.02 0.05 0.00 0.01 -0.01 7 6 -0.00 -0.00 -0.01 -0.01 0.02 -0.01 0.00 -0.00 0.01 8 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 10 1 0.01 -0.01 -0.01 0.05 -0.02 0.01 -0.01 0.01 0.00 11 1 0.00 -0.00 0.00 0.00 -0.06 0.01 -0.00 0.01 -0.00 12 1 0.01 0.01 -0.01 -0.02 0.02 -0.05 -0.00 -0.01 0.01 13 8 0.00 -0.00 0.00 0.01 -0.01 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 7 0.00 -0.00 -0.02 -0.00 -0.00 -0.02 -0.02 0.00 0.00 16 1 0.05 0.02 0.00 0.08 0.05 0.02 0.03 -0.00 0.05 17 1 -0.00 -0.00 0.05 0.00 0.00 0.06 0.02 0.06 -0.00 18 7 0.00 -0.00 -0.02 0.00 0.00 0.02 0.02 -0.00 -0.00 19 1 -0.05 -0.02 0.00 0.07 0.04 -0.01 -0.04 -0.01 0.05 20 1 -0.00 -0.00 0.05 -0.00 -0.00 -0.06 -0.02 -0.06 0.00 21 1 0.05 0.02 0.00 -0.08 -0.05 -0.02 -0.03 0.00 -0.05 22 1 -0.05 -0.02 0.00 -0.07 -0.04 0.01 0.04 0.01 -0.05 23 6 -0.00 -0.00 -0.03 -0.00 -0.00 -0.03 -0.02 0.02 0.00 24 1 -0.18 0.32 0.02 -0.15 0.32 0.01 0.36 -0.01 -0.23 25 1 -0.01 0.01 0.48 -0.02 -0.00 0.46 -0.22 -0.29 -0.02 26 1 0.19 -0.30 0.05 0.20 -0.30 0.06 0.34 0.02 0.24 27 6 -0.00 -0.00 -0.03 0.00 0.00 0.03 0.02 -0.02 -0.00 28 1 0.19 -0.30 0.05 -0.20 0.30 -0.06 -0.34 -0.02 -0.24 29 1 -0.01 0.01 0.48 0.02 0.00 -0.46 0.22 0.29 0.02 30 1 -0.18 0.32 0.02 0.15 -0.32 -0.01 -0.36 0.01 0.23 58 59 60 AU AG AU Frequencies -- 1509.6005 1615.2044 1630.3934 Red. masses -- 1.0342 6.0258 2.5959 Frc consts -- 1.3886 9.2624 4.0656 IR Inten -- 26.6174 0.0000 847.7170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.16 0.37 -0.02 -0.09 0.21 -0.01 2 8 0.00 0.00 0.00 0.05 -0.14 0.06 0.03 -0.08 0.04 3 6 -0.00 -0.00 0.00 0.01 -0.02 0.01 0.01 -0.01 0.00 4 1 -0.00 0.00 0.00 -0.00 -0.16 0.07 -0.00 -0.08 0.04 5 1 0.00 -0.00 -0.00 0.14 -0.01 0.16 0.07 -0.00 0.08 6 1 0.00 0.00 -0.00 -0.09 0.05 -0.25 -0.05 0.03 -0.14 7 6 -0.00 -0.00 0.00 0.16 -0.37 0.02 -0.09 0.21 -0.01 8 8 0.00 0.00 -0.00 0.05 -0.12 -0.05 0.03 -0.07 -0.03 9 6 -0.00 -0.00 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.00 10 1 0.00 -0.00 -0.00 -0.14 0.01 -0.16 0.07 -0.00 0.08 11 1 -0.00 0.00 0.00 0.00 0.16 -0.07 -0.00 -0.08 0.04 12 1 0.00 0.00 -0.00 0.09 -0.05 0.25 -0.05 0.03 -0.14 13 8 0.00 0.00 0.00 -0.05 0.14 -0.06 0.03 -0.08 0.04 14 8 0.00 0.00 -0.00 -0.05 0.12 0.05 0.03 -0.07 -0.03 15 7 -0.02 0.00 -0.00 0.00 0.00 -0.06 -0.00 -0.00 -0.00 16 1 0.00 -0.01 0.02 -0.06 -0.10 0.14 0.24 0.10 0.30 17 1 0.04 0.08 0.00 -0.01 -0.01 0.10 -0.10 -0.14 0.02 18 7 -0.02 0.00 -0.00 -0.00 -0.00 0.06 -0.00 -0.00 -0.00 19 1 0.00 -0.01 -0.01 -0.06 -0.08 -0.13 0.23 0.13 -0.30 20 1 0.04 0.08 0.00 0.01 0.01 -0.10 -0.10 -0.14 0.02 21 1 0.00 -0.01 0.02 0.06 0.10 -0.14 0.24 0.10 0.30 22 1 0.00 -0.01 -0.01 0.06 0.08 0.13 0.23 0.13 -0.30 23 6 -0.02 0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.03 -0.00 24 1 0.35 -0.01 -0.22 -0.05 0.14 -0.00 -0.01 -0.13 0.04 25 1 -0.23 -0.30 -0.01 -0.00 0.00 0.16 -0.06 -0.03 -0.00 26 1 0.34 -0.00 0.24 0.05 -0.14 0.00 -0.01 -0.12 -0.04 27 6 -0.02 0.02 -0.00 -0.00 0.00 0.00 -0.01 0.03 -0.00 28 1 0.34 -0.00 0.24 -0.05 0.14 -0.00 -0.01 -0.12 -0.04 29 1 -0.23 -0.30 -0.01 0.00 -0.00 -0.16 -0.06 -0.03 -0.00 30 1 0.35 -0.01 -0.22 0.05 -0.14 0.00 -0.01 -0.13 0.04 61 62 63 AU AG AU Frequencies -- 1653.9371 1662.2102 1711.9287 Red. masses -- 1.1459 1.1219 1.3359 Frc consts -- 1.8469 1.8263 2.3067 IR Inten -- 52.0559 0.0000 472.9704 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.00 -0.00 0.00 -0.02 0.04 -0.09 0.00 2 8 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.02 0.03 -0.02 3 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 4 1 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 5 1 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.02 -0.00 -0.03 6 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.02 -0.01 0.04 7 6 0.01 -0.02 -0.00 0.00 -0.00 0.02 0.04 -0.09 0.00 8 8 -0.01 0.00 0.01 -0.00 -0.00 0.01 -0.02 0.03 0.01 9 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 10 1 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.02 -0.00 -0.03 11 1 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 12 1 0.00 -0.00 0.01 0.00 -0.00 0.00 0.02 -0.01 0.04 13 8 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.02 0.03 -0.02 14 8 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.02 0.03 0.01 15 7 -0.00 -0.07 0.00 -0.01 -0.06 -0.00 -0.03 0.01 -0.00 16 1 -0.05 0.45 0.10 0.06 0.45 0.18 0.42 -0.07 0.26 17 1 0.20 0.20 -0.01 0.14 0.14 -0.01 -0.14 -0.16 0.09 18 7 -0.00 -0.07 0.00 0.01 0.06 0.00 -0.03 0.01 -0.00 19 1 -0.04 0.42 -0.10 -0.07 -0.42 0.18 0.33 0.10 -0.25 20 1 0.20 0.20 -0.01 -0.14 -0.14 0.01 -0.14 -0.16 0.09 21 1 -0.05 0.45 0.10 -0.06 -0.45 -0.18 0.42 -0.07 0.26 22 1 -0.04 0.42 -0.10 0.07 0.42 -0.18 0.33 0.10 -0.25 23 6 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 24 1 -0.01 -0.04 0.02 -0.03 -0.04 0.02 -0.00 -0.03 -0.00 25 1 -0.01 0.01 0.00 0.01 0.03 0.00 -0.00 0.01 -0.00 26 1 -0.01 -0.04 -0.02 -0.03 -0.04 -0.02 -0.00 -0.00 0.00 27 6 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 28 1 -0.01 -0.04 -0.02 0.03 0.04 0.02 -0.00 -0.00 0.00 29 1 -0.01 0.01 0.00 -0.01 -0.03 -0.00 -0.00 0.01 -0.00 30 1 -0.01 -0.04 0.02 0.03 0.04 -0.02 -0.00 -0.03 -0.00 64 65 66 AG AG AU Frequencies -- 1713.2198 1726.7532 1734.1963 Red. masses -- 1.0239 1.0359 1.0323 Frc consts -- 1.7706 1.8198 1.8292 IR Inten -- 0.0000 0.0000 52.5295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 2 8 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -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 -0.01 7 6 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 9 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 13 8 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 14 8 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 15 7 0.01 -0.01 0.01 0.02 -0.02 -0.00 0.01 -0.00 -0.02 16 1 -0.33 0.36 -0.11 -0.26 -0.05 -0.23 0.13 -0.35 -0.02 17 1 0.07 0.08 -0.35 0.17 0.19 0.15 0.03 0.04 0.37 18 7 -0.01 0.01 -0.01 -0.02 0.02 0.00 0.01 -0.00 -0.02 19 1 -0.05 0.31 -0.09 0.43 -0.22 -0.23 -0.27 0.37 0.07 20 1 -0.07 -0.08 0.35 -0.17 -0.19 -0.15 0.03 0.04 0.37 21 1 0.33 -0.36 0.11 0.26 0.05 0.23 0.13 -0.35 -0.02 22 1 0.05 -0.31 0.09 -0.43 0.22 0.23 -0.27 0.37 0.07 23 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 -0.00 -0.01 24 1 0.02 0.05 -0.00 0.02 -0.01 -0.01 -0.01 -0.04 -0.00 25 1 -0.01 -0.02 0.01 -0.03 -0.05 -0.00 0.00 -0.00 -0.02 26 1 0.00 -0.05 0.01 0.03 0.02 0.01 0.01 0.05 -0.00 27 6 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.01 28 1 -0.00 0.05 -0.01 -0.03 -0.02 -0.01 0.01 0.05 -0.00 29 1 0.01 0.02 -0.01 0.03 0.05 0.00 0.00 -0.00 -0.02 30 1 -0.02 -0.05 0.00 -0.02 0.01 0.01 -0.01 -0.04 -0.00 67 68 69 AG AU AU Frequencies -- 2574.2575 2653.6760 2683.9599 Red. masses -- 1.1720 1.1218 1.0815 Frc consts -- 4.5758 4.6543 4.5902 IR Inten -- 0.0000 5622.7779 2543.3717 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.00 2 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 7 6 -0.01 0.03 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.00 8 8 -0.01 0.01 0.01 -0.00 0.00 0.01 0.00 -0.01 -0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 13 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 14 8 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.00 15 7 0.00 0.00 -0.07 0.02 0.01 -0.06 -0.04 -0.02 -0.02 16 1 -0.29 -0.12 0.44 -0.36 -0.13 0.52 0.18 0.07 -0.22 17 1 0.00 -0.00 0.01 0.01 -0.01 0.00 -0.03 0.03 0.00 18 7 -0.00 -0.00 0.07 0.02 0.01 -0.06 -0.04 -0.02 -0.02 19 1 -0.23 -0.10 -0.37 0.14 0.05 0.24 0.36 0.14 0.51 20 1 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.00 21 1 0.29 0.12 -0.44 -0.36 -0.13 0.52 0.18 0.07 -0.22 22 1 0.23 0.10 0.37 0.14 0.05 0.24 0.36 0.14 0.51 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 1 0.00 0.01 -0.01 0.00 0.01 0.01 -0.01 0.02 -0.02 25 1 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.00 26 1 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 0.01 0.02 27 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 28 1 -0.00 0.01 0.01 0.00 -0.02 -0.01 -0.01 0.01 0.02 29 1 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 -0.00 0.00 30 1 -0.00 -0.01 0.01 0.00 0.01 0.01 -0.01 0.02 -0.02 70 71 72 AG AU AG Frequencies -- 2706.0206 3057.8921 3057.8989 Red. masses -- 1.0617 1.0363 1.0363 Frc consts -- 4.5806 5.7095 5.7095 IR Inten -- 0.0000 14.5276 0.0000 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 0.00 -0.03 -0.01 0.00 -0.03 4 1 -0.00 -0.00 0.00 0.46 0.04 0.14 0.46 0.04 0.14 5 1 0.00 0.00 0.00 -0.14 -0.34 0.12 -0.14 -0.34 0.12 6 1 0.00 -0.00 0.00 -0.18 0.26 0.12 -0.18 0.26 0.12 7 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 0.00 0.00 -0.00 -0.01 0.00 -0.03 0.01 -0.00 0.03 10 1 -0.00 -0.00 -0.00 -0.14 -0.34 0.12 0.14 0.34 -0.12 11 1 0.00 0.00 -0.00 0.46 0.04 0.14 -0.46 -0.04 -0.14 12 1 -0.00 0.00 -0.00 -0.18 0.26 0.12 0.18 -0.26 -0.12 13 8 -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 7 0.04 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 -0.26 -0.09 0.36 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 0.03 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 18 7 -0.04 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.30 0.11 0.43 0.00 0.00 0.01 0.00 0.00 0.00 20 1 -0.03 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 1 0.26 0.09 -0.36 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 -0.30 -0.11 -0.43 0.00 0.00 0.01 -0.00 -0.00 -0.00 23 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 1 0.01 -0.01 0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 25 1 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 1 0.01 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 1 -0.01 0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 29 1 0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 -0.01 0.01 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 73 74 75 AU AG AG Frequencies -- 3090.5338 3090.8745 3132.6010 Red. masses -- 1.0333 1.0334 1.0993 Frc consts -- 5.8152 5.8166 6.3558 IR Inten -- 17.0049 0.0000 0.0000 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 -0.06 -0.03 0.01 4 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.46 0.04 0.15 5 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.16 0.42 -0.16 6 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.08 -0.13 -0.06 7 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.06 0.03 -0.01 10 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.16 -0.42 0.16 11 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.46 -0.04 -0.15 12 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.08 0.13 0.06 13 8 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 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 1 0.01 0.00 -0.02 0.01 0.00 -0.02 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 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 19 1 0.01 0.00 0.02 -0.01 -0.00 -0.02 -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 0.01 0.00 -0.02 -0.01 -0.00 0.02 -0.00 -0.00 0.00 22 1 0.01 0.00 0.02 0.01 0.00 0.02 0.00 0.00 0.00 23 6 -0.02 -0.03 0.00 -0.02 -0.03 0.00 -0.00 0.00 0.00 24 1 0.23 0.08 0.37 0.23 0.08 0.37 -0.00 -0.00 -0.00 25 1 -0.27 0.19 -0.01 -0.27 0.19 -0.01 0.00 -0.00 0.00 26 1 0.25 0.08 -0.36 0.25 0.08 -0.36 0.00 0.00 -0.00 27 6 -0.02 -0.03 0.00 0.02 0.03 -0.00 0.00 -0.00 -0.00 28 1 0.25 0.08 -0.36 -0.25 -0.08 0.36 -0.00 -0.00 0.00 29 1 -0.27 0.19 -0.01 0.27 -0.19 0.01 -0.00 0.00 -0.00 30 1 0.23 0.08 0.37 -0.23 -0.08 -0.37 0.00 0.00 0.00 76 77 78 AU AG AU Frequencies -- 3132.6136 3164.3121 3164.3260 Red. masses -- 1.0993 1.1052 1.1052 Frc consts -- 6.3558 6.5200 6.5200 IR Inten -- 36.1756 0.0000 45.0630 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 -0.06 -0.03 0.01 0.03 -0.06 -0.01 0.03 -0.06 -0.01 4 1 0.46 0.04 0.15 -0.13 -0.02 -0.04 -0.13 -0.02 -0.04 5 1 0.16 0.42 -0.16 0.13 0.30 -0.12 0.13 0.30 -0.12 6 1 0.08 -0.13 -0.06 -0.32 0.45 0.22 -0.32 0.45 0.22 7 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 6 -0.06 -0.03 0.01 -0.03 0.06 0.01 0.03 -0.06 -0.01 10 1 0.16 0.42 -0.16 -0.13 -0.30 0.12 0.13 0.30 -0.12 11 1 0.46 0.04 0.15 0.13 0.02 0.04 -0.13 -0.02 -0.04 12 1 0.08 -0.13 -0.06 0.32 -0.45 -0.22 -0.32 0.45 0.22 13 8 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 7 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 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 -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 6 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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 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 29 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 AG AU AU Frequencies -- 3178.0168 3178.0569 3196.8825 Red. masses -- 1.1077 1.1077 1.1049 Frc consts -- 6.5917 6.5919 6.6530 IR Inten -- 0.0000 25.3963 14.5752 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 -0.00 0.00 0.00 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 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 8 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 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 17 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 18 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 19 1 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 21 1 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 22 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 6 0.00 -0.00 -0.07 0.00 -0.00 -0.07 -0.06 0.02 -0.00 24 1 0.26 0.09 0.41 0.26 0.09 0.41 0.12 0.05 0.20 25 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.51 -0.36 0.02 26 1 -0.28 -0.09 0.40 -0.28 -0.09 0.40 0.11 0.04 -0.18 27 6 -0.00 0.00 0.07 0.00 -0.00 -0.07 -0.06 0.02 -0.00 28 1 0.28 0.09 -0.40 -0.28 -0.09 0.40 0.11 0.04 -0.18 29 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.51 -0.36 0.02 30 1 -0.26 -0.09 -0.41 0.26 0.09 0.41 0.12 0.05 0.20 82 83 84 AG AU AG Frequencies -- 3197.0817 3564.2446 3564.5026 Red. masses -- 1.1049 1.0737 1.0738 Frc consts -- 6.6539 8.0368 8.0386 IR Inten -- 0.0000 94.9604 0.0000 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 -0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 8 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 7 0.00 -0.00 0.00 -0.04 0.03 -0.00 -0.04 0.03 -0.00 16 1 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.01 17 1 -0.02 0.01 -0.00 0.56 -0.42 0.01 0.56 -0.42 0.01 18 7 -0.00 0.00 -0.00 -0.04 0.03 -0.00 0.04 -0.03 0.00 19 1 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 20 1 0.02 -0.01 0.00 0.56 -0.42 0.01 -0.56 0.42 -0.01 21 1 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.01 22 1 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 23 6 -0.06 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 1 0.12 0.05 0.20 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.51 -0.36 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 26 1 0.11 0.04 -0.18 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 0.06 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 -0.11 -0.04 0.18 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 1 -0.51 0.36 -0.02 0.01 -0.01 0.00 -0.01 0.01 -0.00 30 1 -0.12 -0.05 -0.20 0.00 0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 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 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 7 and mass 14.00307 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 7 and mass 14.00307 Atom 19 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 182.12666 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1279.526084487.709604976.60483 X -0.00130 0.99908 0.04277 Y 0.00035 -0.04277 0.99908 Z 1.00000 0.00131 -0.00029 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06769 0.01930 0.01740 Rotational constants (GHZ): 1.41048 0.40215 0.36265 Zero-point vibrational energy 684215.2 (Joules/Mol) 163.53135 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.38 51.95 55.51 75.14 83.70 (Kelvin) 90.36 96.65 118.83 133.69 140.22 173.75 174.60 198.70 222.91 241.64 267.30 333.09 359.33 378.77 486.00 682.38 692.04 839.31 855.63 902.13 906.78 962.49 971.38 1353.59 1357.23 1434.33 1449.69 1482.65 1483.84 1521.02 1523.06 1527.85 1532.05 1539.67 1541.44 1902.83 1910.11 1962.08 1968.01 1969.37 1973.77 2093.51 2095.43 2110.89 2115.01 2119.48 2119.72 2134.98 2136.73 2153.63 2156.36 2169.29 2171.98 2323.92 2345.77 2379.65 2391.55 2463.08 2464.94 2484.41 2495.12 3703.78 3818.05 3861.62 3893.36 4399.62 4399.63 4446.59 4447.08 4507.11 4507.13 4552.74 4552.76 4572.46 4572.52 4599.60 4599.89 5128.15 5128.52 Zero-point correction= 0.260604 (Hartree/Particle) Thermal correction to Energy= 0.279173 Thermal correction to Enthalpy= 0.280117 Thermal correction to Gibbs Free Energy= 0.210405 Sum of electronic and zero-point Energies= -649.687363 Sum of electronic and thermal Energies= -649.668794 Sum of electronic and thermal Enthalpies= -649.667849 Sum of electronic and thermal Free Energies= -649.737562 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 175.184 58.633 146.723 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.505 Rotational 0.889 2.981 31.725 Vibrational 173.406 52.671 73.493 Vibration 1 0.593 1.984 5.913 Vibration 2 0.594 1.982 5.462 Vibration 3 0.594 1.981 5.331 Vibration 4 0.596 1.977 4.731 Vibration 5 0.596 1.974 4.518 Vibration 6 0.597 1.972 4.367 Vibration 7 0.598 1.970 4.234 Vibration 8 0.600 1.961 3.828 Vibration 9 0.602 1.954 3.598 Vibration 10 0.603 1.951 3.505 Vibration 11 0.609 1.932 3.088 Vibration 12 0.609 1.931 3.079 Vibration 13 0.614 1.915 2.830 Vibration 14 0.620 1.897 2.611 Vibration 15 0.625 1.882 2.458 Vibration 16 0.632 1.859 2.269 Vibration 17 0.653 1.793 1.867 Vibration 18 0.663 1.763 1.732 Vibration 19 0.670 1.740 1.640 Vibration 20 0.718 1.600 1.223 Vibration 21 0.831 1.307 0.726 Vibration 22 0.837 1.292 0.707 Vibration 23 0.940 1.067 0.479 Vibration 24 0.952 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.166226D-96 -96.779301 -222.842575 Total V=0 0.123033D+24 23.090020 53.166737 Vib (Bot) 0.899158-111 -111.046164 -255.693242 Vib (Bot) 1 0.719933D+01 0.857292 1.973987 Vib (Bot) 2 0.573148D+01 0.758266 1.745973 Vib (Bot) 3 0.536357D+01 0.729454 1.679629 Vib (Bot) 4 0.395728D+01 0.597397 1.375557 Vib (Bot) 5 0.355028D+01 0.550263 1.267027 Vib (Bot) 6 0.328707D+01 0.516809 1.189997 Vib (Bot) 7 0.307123D+01 0.487312 1.122077 Vib (Bot) 8 0.249257D+01 0.396647 0.913313 Vib (Bot) 9 0.221151D+01 0.344689 0.793677 Vib (Bot) 10 0.210684D+01 0.323631 0.745188 Vib (Bot) 11 0.169191D+01 0.228377 0.525858 Vib (Bot) 12 0.168348D+01 0.226207 0.520861 Vib (Bot) 13 0.147307D+01 0.168222 0.387345 Vib (Bot) 14 0.130689D+01 0.116240 0.267653 Vib (Bot) 15 0.120073D+01 0.079446 0.182931 Vib (Bot) 16 0.107891D+01 0.032985 0.075950 Vib (Bot) 17 0.850207D+00 -0.070476 -0.162276 Vib (Bot) 18 0.781582D+00 -0.107026 -0.246435 Vib (Bot) 19 0.736606D+00 -0.132765 -0.305703 Vib (Bot) 20 0.550472D+00 -0.259265 -0.596979 Vib (Bot) 21 0.354356D+00 -0.450560 -1.037453 Vib (Bot) 22 0.347417D+00 -0.459149 -1.057228 Vib (Bot) 23 0.260344D+00 -0.584453 -1.345752 Vib (Bot) 24 0.252455D+00 -0.597815 -1.376521 Vib (V=0) 0.665514D+09 8.823157 20.316070 Vib (V=0) 1 0.771667D+01 0.887430 2.043383 Vib (V=0) 2 0.625324D+01 0.796105 1.833100 Vib (V=0) 3 0.588682D+01 0.769881 1.772716 Vib (V=0) 4 0.448874D+01 0.652125 1.501573 Vib (V=0) 5 0.408532D+01 0.611226 1.407399 Vib (V=0) 6 0.382488D+01 0.582618 1.341528 Vib (V=0) 7 0.361166D+01 0.557707 1.284168 Vib (V=0) 8 0.304222D+01 0.483191 1.112588 Vib (V=0) 9 0.276733D+01 0.442061 1.017883 Vib (V=0) 10 0.266536D+01 0.425755 0.980338 Vib (V=0) 11 0.226424D+01 0.354923 0.817241 Vib (V=0) 12 0.225616D+01 0.353370 0.813664 Vib (V=0) 13 0.205561D+01 0.312941 0.720572 Vib (V=0) 14 0.189927D+01 0.278588 0.641472 Vib (V=0) 15 0.180068D+01 0.255435 0.588162 Vib (V=0) 16 0.168914D+01 0.227665 0.524217 Vib (V=0) 17 0.148633D+01 0.172116 0.396311 Vib (V=0) 18 0.142783D+01 0.154677 0.356156 Vib (V=0) 19 0.139027D+01 0.143100 0.329501 Vib (V=0) 20 0.124365D+01 0.094699 0.218053 Vib (V=0) 21 0.111284D+01 0.046431 0.106912 Vib (V=0) 22 0.110885D+01 0.044873 0.103324 Vib (V=0) 23 0.106372D+01 0.026827 0.061771 Vib (V=0) 24 0.106012D+01 0.025355 0.058382 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.966082D+08 7.985014 18.386175 Rotational 0.191359D+07 6.281849 14.464492 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000220 0.000002450 0.000000013 2 8 -0.000000258 0.000001992 -0.000000977 3 6 0.000000191 0.000003968 -0.000000973 4 1 0.000001516 0.000001854 0.000000319 5 1 -0.000000119 0.000000307 0.000000684 6 1 -0.000000490 0.000002442 -0.000000004 7 6 -0.000000220 -0.000002450 -0.000000013 8 8 0.000000839 0.000002429 0.000000946 9 6 -0.000000191 -0.000003968 0.000000973 10 1 0.000000119 -0.000000307 -0.000000684 11 1 -0.000001516 -0.000001854 -0.000000319 12 1 0.000000490 -0.000002442 0.000000004 13 8 0.000000258 -0.000001992 0.000000977 14 8 -0.000000839 -0.000002429 -0.000000946 15 7 0.000000280 0.000000863 0.000000302 16 1 0.000000191 0.000000489 0.000000235 17 1 0.000000208 0.000000465 0.000000297 18 7 -0.000000280 -0.000000863 -0.000000302 19 1 -0.000000080 0.000000107 -0.000000201 20 1 -0.000000208 -0.000000465 -0.000000297 21 1 -0.000000191 -0.000000489 -0.000000235 22 1 0.000000080 -0.000000107 0.000000201 23 6 -0.000000384 0.000000949 -0.000000937 24 1 -0.000000161 0.000000805 -0.000000468 25 1 -0.000000232 0.000000241 -0.000000548 26 1 -0.000000220 0.000000206 -0.000000474 27 6 0.000000384 -0.000000949 0.000000937 28 1 0.000000220 -0.000000206 0.000000474 29 1 0.000000232 -0.000000241 0.000000548 30 1 0.000000161 -0.000000805 0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003968 RMS 0.000001086 Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.115309D+03 0.170871D+02 0.190120D+02 aniso 0.380430D+02 0.563739D+01 0.627244D+01 xx 0.101957D+03 0.151085D+02 0.168105D+02 yx -0.729440D+01 -0.108092D+01 -0.120268D+01 yy 0.104815D+03 0.155319D+02 0.172816D+02 zx 0.606476D+00 0.898705D-01 0.999944D-01 zy -0.545004D+00 -0.807612D-01 -0.898590D-01 zz 0.139156D+03 0.206209D+02 0.229438D+02 ---------------------------------------------------------------------- 1\1\GINC-AX4\Freq\RwB97XD\6-311G(d,p)\C6H18N2O4\ROOT\03-Aug-2018\0\\# opt=(calcall,cartesian) freq wb97xd/6-311g(d,p) scrf=(cpcm,solvent=p-x ylene) integral=(acc2e=14,grid=ultrafine) scf=conver=10\\Title Card Re quired\\0,1\C,0.0182596887,-0.0041092845,-2.8810757542\O,0.4607289843, -1.0297467263,-2.30400851\C,-0.0126633933,0.0048889835,-4.39965097\H,- 1.0505259488,-0.0859107191,-4.7316393694\H,0.3656195695,0.9584385128,- 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Job cpu time: 0 days 15 hours 51 minutes 0.0 seconds. Elapsed time: 0 days 0 hours 17 minutes 15.6 seconds. File lengths (MBytes): RWF= 244 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 3 06:29:19 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=101,11=2,14=-4,25=1,27=14,30=1,70=2,71=2,74=-58,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=10,38=6,87=14,98=1/2; 8/6=4,10=90,11=11,87=14/1; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/8=1,10=1,25=1,87=14/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 No Z-Matrix found in chk file; cartesian coordinates used. C 0.018259688688 -0.004109284479 -2.881075754162 O 0.460728984277 -1.029746726297 -2.304008510047 C -0.012663393323 0.004888983527 -4.399650970039 H -1.050525948760 -0.085910719076 -4.731639369398 H 0.365619569549 0.958438512756 -4.772074465339 H 0.567111767221 -0.820169107739 -4.811188643394 C -0.018259688688 0.004109284479 2.881075754162 O -0.420712137121 1.019988561803 -2.294042792164 C 0.012663393323 -0.004888983527 4.399650970039 H -0.365619569549 -0.958438512756 4.772074465339 H 1.050525948760 0.085910719076 4.731639369398 H -0.567111767221 0.820169107739 4.811188643394 O -0.460728984277 1.029746726297 2.304008510047 O 0.420712137121 -1.019988561803 2.294042792164 N -1.663941077715 0.555426271835 -0.008353557044 H -1.089788409724 0.765222010465 -0.886047837182 H -2.468710544545 1.175926942144 -0.018552427690 N 1.663941077715 -0.555426271835 0.008353557044 H 1.106180274367 -0.772161159662 -0.876456479275 H 2.468710544545 -1.175926942144 0.018552427690 H 1.089788409724 -0.765222010465 0.886047837182 H -1.106180274367 0.772161159662 0.876456479275 C -2.093085653771 -0.858657096249 -0.005981432561 H -2.661341175344 -1.070378392322 -0.910294748668 H -1.207522407942 -1.488350515224 0.020610894099 H -2.700882588306 -1.055458754297 0.875724406444 C 2.093085653771 0.858657096249 0.005981432561 H 2.700882588306 1.055458754297 -0.875724406444 H 1.207522407942 1.488350515224 -0.020610894099 H 2.661341175344 1.070378392322 0.910294748668 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 0.018260 -0.004109 -2.881076 2 8 0 0.460729 -1.029747 -2.304009 3 6 0 -0.012663 0.004889 -4.399651 4 1 0 -1.050526 -0.085911 -4.731639 5 1 0 0.365620 0.958439 -4.772074 6 1 0 0.567112 -0.820169 -4.811189 7 6 0 -0.018260 0.004109 2.881076 8 8 0 -0.420712 1.019989 -2.294043 9 6 0 0.012663 -0.004889 4.399651 10 1 0 -0.365620 -0.958439 4.772074 11 1 0 1.050526 0.085911 4.731639 12 1 0 -0.567112 0.820169 4.811189 13 8 0 -0.460729 1.029747 2.304009 14 8 0 0.420712 -1.019989 2.294043 15 7 0 -1.663941 0.555426 -0.008354 16 1 0 -1.089788 0.765222 -0.886048 17 1 0 -2.468711 1.175927 -0.018552 18 7 0 1.663941 -0.555426 0.008354 19 1 0 1.106180 -0.772161 -0.876456 20 1 0 2.468711 -1.175927 0.018552 21 1 0 1.089788 -0.765222 0.886048 22 1 0 -1.106180 0.772161 0.876456 23 6 0 -2.093086 -0.858657 -0.005981 24 1 0 -2.661341 -1.070378 -0.910295 25 1 0 -1.207522 -1.488351 0.020611 26 1 0 -2.700883 -1.055459 0.875724 27 6 0 2.093086 0.858657 0.005981 28 1 0 2.700883 1.055459 -0.875724 29 1 0 1.207522 1.488351 -0.020611 30 1 0 2.661341 1.070378 0.910295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.257266 0.000000 3 C 1.518917 2.384594 0.000000 4 H 2.138593 3.011330 1.093444 0.000000 5 H 2.150124 3.170690 1.091354 1.760048 0.000000 6 H 2.166224 2.518172 1.089139 1.778262 1.790412 7 C 5.762273 5.308803 7.280729 7.682910 7.721970 8 O 1.259397 2.231245 2.372871 2.749828 2.600528 9 C 7.280729 6.796333 8.799344 9.193335 9.228929 10 H 7.721970 7.124527 9.228929 9.568228 9.762167 11 H 7.682910 7.147929 9.193335 9.695235 9.568228 12 H 7.758416 7.423252 9.263458 9.597929 9.629540 13 O 5.308803 5.130733 6.796333 7.147929 7.124527 14 O 5.289218 4.598236 6.785553 7.238595 7.338067 15 N 3.375709 3.506712 4.723696 4.805936 5.193705 16 H 2.408273 2.763445 3.752827 3.938850 4.154124 17 H 3.971341 4.320870 5.157279 5.081011 5.538655 18 N 3.370611 2.649475 4.749259 5.482363 5.179760 19 H 2.406652 1.587722 3.777369 4.470431 4.326574 20 H 3.973123 3.073703 5.203082 6.011446 5.650541 21 H 3.989823 3.262231 5.454089 6.049861 5.959008 22 H 3.998251 3.977114 5.442591 5.673634 5.840102 23 C 3.667997 3.439792 4.937429 4.900603 5.662394 24 H 3.493017 3.419271 4.510798 4.262227 5.309608 25 H 3.482140 2.897798 4.816240 4.957355 5.606370 26 H 4.755273 4.484100 6.015018 5.925051 6.734749 27 C 3.658465 3.400987 4.957085 5.763641 5.081723 28 H 3.512917 3.377331 4.570020 5.499443 4.543612 29 H 3.438610 3.480290 4.781789 5.456269 4.854484 30 H 4.744986 4.425490 6.039958 6.851743 6.129616 6 7 8 9 10 6 H 0.000000 7 C 7.758416 0.000000 8 O 3.270780 5.289218 0.000000 9 C 9.263458 1.518917 6.785553 0.000000 10 H 9.629540 2.150124 7.338067 1.091354 0.000000 11 H 9.597929 2.138593 7.238595 1.093444 1.760048 12 H 9.826867 2.166224 7.109548 1.089139 1.790412 13 O 7.423252 1.257266 4.598236 2.384594 3.170690 14 O 7.109548 1.259397 5.091172 2.372871 2.600528 15 N 5.471479 3.370611 2.643069 4.749259 5.179760 16 H 4.545934 3.989823 1.579563 5.454089 5.959008 17 H 6.014148 3.973123 3.065366 5.203082 5.650541 18 N 4.949860 3.375709 3.482634 4.723696 5.193705 19 H 3.971778 3.998251 2.748227 5.442591 5.840102 20 H 5.202792 3.971341 4.303360 5.157279 5.538655 21 H 5.721426 2.408273 3.947349 3.752827 4.154124 22 H 6.138789 2.406652 3.253206 3.777369 4.326574 23 C 5.492554 3.658465 3.400201 4.957085 5.081723 24 H 5.069762 4.744986 3.362263 6.039958 6.129616 25 H 5.190576 3.438610 3.502636 4.781789 4.854484 26 H 6.563241 3.512917 4.422000 4.570020 4.543612 27 C 5.324677 3.667997 3.411058 4.937429 5.662394 28 H 4.853745 4.755273 3.428883 6.015018 6.734749 29 H 5.356214 3.482140 2.835314 4.816240 5.606370 30 H 6.379290 3.493017 4.446276 4.510798 5.309608 11 12 13 14 15 11 H 0.000000 12 H 1.778262 0.000000 13 O 3.011330 2.518172 0.000000 14 O 2.749828 3.270780 2.231245 0.000000 15 N 5.482363 4.949860 2.649475 3.482634 0.000000 16 H 6.049861 5.721426 3.262231 3.947349 1.069585 17 H 6.011446 5.202792 3.073703 4.303360 1.016257 18 N 4.805936 5.471479 3.506712 2.643069 3.508429 19 H 5.673634 6.138789 3.977114 3.253206 3.192125 20 H 5.081011 6.014148 4.320870 3.065366 4.480750 21 H 3.938850 4.545934 2.763445 1.579563 3.182309 22 H 4.470431 3.971778 1.587722 2.748227 1.068157 23 C 5.763641 5.324677 3.400987 3.411058 1.477769 24 H 6.851743 6.379290 4.425490 4.446276 2.109869 25 H 5.456269 5.356214 3.480290 2.835314 2.094321 26 H 5.499443 4.853745 3.377331 3.428883 2.109927 27 C 4.900603 5.492554 3.439792 3.400201 3.769271 28 H 5.925051 6.563241 4.484100 4.422000 4.478175 29 H 4.957355 5.190576 2.897798 3.502636 3.019238 30 H 4.262227 5.069762 3.419271 3.362263 4.451647 16 17 18 19 20 16 H 0.000000 17 H 1.680075 0.000000 18 N 3.182309 4.480750 0.000000 19 H 2.680656 4.160636 1.068157 0.000000 20 H 4.153225 5.469069 1.016257 1.679451 0.000000 21 H 3.198927 4.153225 1.069585 1.762594 1.680075 22 H 1.762594 1.679451 3.192125 3.217480 4.160636 23 C 2.101929 2.069006 3.769271 3.316702 4.572882 24 H 2.416567 2.424500 4.451647 3.779457 5.214530 25 H 2.431970 2.947966 3.019238 2.582804 3.689485 26 H 3.002390 2.415102 4.478175 4.200491 5.241560 27 C 3.306831 4.572882 1.477769 2.100535 2.069006 28 H 3.801780 5.241560 2.109927 2.425545 2.415102 29 H 2.559206 3.689485 2.094321 2.419226 2.947966 30 H 4.170245 5.214530 2.109869 3.000993 2.424500 21 22 23 24 25 21 H 0.000000 22 H 2.680656 0.000000 23 C 3.306831 2.100535 0.000000 24 H 4.170245 3.000993 1.088817 0.000000 25 H 2.559206 2.419226 1.086942 1.776197 0.000000 26 H 3.801780 2.425545 1.088831 1.786519 1.774469 27 C 2.101929 3.316702 4.524748 5.212036 4.050021 28 H 3.002390 4.200491 5.234732 5.768347 4.748685 29 H 2.431970 2.582804 4.050021 4.723001 3.833391 30 H 2.416567 3.779457 5.212036 6.018998 4.723001 26 27 28 29 30 26 H 0.000000 27 C 5.234732 0.000000 28 H 6.058268 1.088831 0.000000 29 H 4.748685 1.086942 1.774469 0.000000 30 H 5.768347 1.088817 1.786519 1.776197 0.000000 Stoichiometry C6H18N2O4 Framework group CI[X(C6H18N2O4)] Deg. of freedom 42 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018260 -0.004109 -2.881076 2 8 0 0.460729 -1.029747 -2.304009 3 6 0 -0.012663 0.004889 -4.399651 4 1 0 -1.050526 -0.085911 -4.731639 5 1 0 0.365620 0.958439 -4.772074 6 1 0 0.567112 -0.820169 -4.811189 7 6 0 -0.018260 0.004109 2.881076 8 8 0 -0.420712 1.019989 -2.294043 9 6 0 0.012663 -0.004889 4.399651 10 1 0 -0.365620 -0.958439 4.772074 11 1 0 1.050526 0.085911 4.731639 12 1 0 -0.567112 0.820169 4.811189 13 8 0 -0.460729 1.029747 2.304009 14 8 0 0.420712 -1.019989 2.294043 15 7 0 -1.663941 0.555426 -0.008354 16 1 0 -1.089788 0.765222 -0.886048 17 1 0 -2.468711 1.175927 -0.018552 18 7 0 1.663941 -0.555426 0.008354 19 1 0 1.106180 -0.772161 -0.876456 20 1 0 2.468711 -1.175927 0.018552 21 1 0 1.089788 -0.765222 0.886048 22 1 0 -1.106180 0.772161 0.876456 23 6 0 -2.093086 -0.858657 -0.005981 24 1 0 -2.661341 -1.070378 -0.910295 25 1 0 -1.207522 -1.488351 0.020611 26 1 0 -2.700883 -1.055459 0.875724 27 6 0 2.093086 0.858657 0.005981 28 1 0 2.700883 1.055459 -0.875724 29 1 0 1.207522 1.488351 -0.020611 30 1 0 2.661341 1.070378 0.910295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4104763 0.4021520 0.3626451 Standard basis: 6-311G(d,p) (5D, 7F) There are 168 symmetry adapted cartesian basis functions of AG symmetry. There are 168 symmetry adapted cartesian basis functions of AU symmetry. There are 162 symmetry adapted basis functions of AG symmetry. There are 162 symmetry adapted basis functions of AU symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 798.8883829305 Hartrees. NAtoms= 30 NActive= 30 NUniq= 15 SFac= 4.00D+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 = 798.8682952617 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ 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= 30. 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 : p-Xylene, Eps= 2.270500 Eps(inf)= 2.237418 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 324 RedAO= T EigKep= 2.64D-03 NBF= 162 162 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 162 162 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) Virtual (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 14546412. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2189. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2197 1466. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2189. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 2188 330. Error on total polarization charges = 0.00553 SCF Done: E(RwB97XD) = -649.947966730 A.U. after 1 cycles NFock= 1 Conv=0.25D-10 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 324 NBasis= 324 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 324 NOA= 50 NOB= 50 NVA= 274 NVB= 274 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) 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=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2705, EpsInf= 2.2374) 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 symmetry-blocked form, NReq=4158275646. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 48. 48 vectors produced by pass 0 Test12= 2.85D-14 2.08D-09 XBig12= 3.77D+01 1.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.85D-14 2.08D-09 XBig12= 5.93D+00 4.40D-01. 48 vectors produced by pass 2 Test12= 2.85D-14 2.08D-09 XBig12= 2.83D-01 5.99D-02. 48 vectors produced by pass 3 Test12= 2.85D-14 2.08D-09 XBig12= 8.87D-03 1.22D-02. 48 vectors produced by pass 4 Test12= 2.85D-14 2.08D-09 XBig12= 1.66D-04 2.28D-03. 48 vectors produced by pass 5 Test12= 2.85D-14 2.08D-09 XBig12= 2.17D-06 2.28D-04. 44 vectors produced by pass 6 Test12= 2.85D-14 2.08D-09 XBig12= 2.00D-08 1.27D-05. 14 vectors produced by pass 7 Test12= 2.85D-14 2.08D-09 XBig12= 1.67D-10 1.00D-06. 3 vectors produced by pass 8 Test12= 2.85D-14 2.08D-09 XBig12= 1.37D-12 1.08D-07. 3 vectors produced by pass 9 Test12= 2.85D-14 2.08D-09 XBig12= 1.16D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 352 with 48 vectors. Isotropic polarizability for W= 0.000000 115.31 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) Virtual (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.19163 -19.19163 -19.19004 -19.19004 -14.49434 Alpha occ. eigenvalues -- -14.49433 -10.37691 -10.37691 -10.32681 -10.32681 Alpha occ. eigenvalues -- -10.26454 -10.26454 -1.14463 -1.14319 -1.06615 Alpha occ. eigenvalues -- -1.06051 -1.04833 -1.04105 -0.81497 -0.81496 Alpha occ. eigenvalues -- -0.80437 -0.80078 -0.65602 -0.65461 -0.64445 Alpha occ. eigenvalues -- -0.63370 -0.59901 -0.58036 -0.56747 -0.55466 Alpha occ. eigenvalues -- -0.53188 -0.52617 -0.52330 -0.52260 -0.52244 Alpha occ. eigenvalues -- -0.52061 -0.48881 -0.48869 -0.48493 -0.48279 Alpha occ. eigenvalues -- -0.46254 -0.45692 -0.44369 -0.43928 -0.35239 Alpha occ. eigenvalues -- -0.34573 -0.34054 -0.33314 -0.33003 -0.32801 Alpha virt. eigenvalues -- 0.10571 0.11116 0.12256 0.12894 0.14321 Alpha virt. eigenvalues -- 0.14520 0.14834 0.16838 0.18092 0.18601 Alpha virt. eigenvalues -- 0.19014 0.20468 0.20730 0.20933 0.22262 Alpha virt. eigenvalues -- 0.23122 0.23312 0.24667 0.27418 0.29772 Alpha virt. eigenvalues -- 0.29902 0.30556 0.31067 0.31621 0.34749 Alpha virt. eigenvalues -- 0.35899 0.36322 0.36833 0.37351 0.38269 Alpha virt. eigenvalues -- 0.39796 0.40617 0.41037 0.41340 0.41735 Alpha virt. eigenvalues -- 0.41917 0.42900 0.45269 0.46902 0.49446 Alpha virt. eigenvalues -- 0.50081 0.51452 0.54230 0.56880 0.57812 Alpha virt. eigenvalues -- 0.58580 0.59676 0.61947 0.62849 0.63251 Alpha virt. eigenvalues -- 0.64618 0.64880 0.66322 0.66472 0.66746 Alpha virt. eigenvalues -- 0.67120 0.67333 0.67773 0.68005 0.69441 Alpha virt. eigenvalues -- 0.70017 0.70865 0.71003 0.71693 0.75441 Alpha virt. eigenvalues -- 0.76005 0.77655 0.78288 0.80794 0.81828 Alpha virt. eigenvalues -- 0.82556 0.84174 0.88348 0.89877 0.91016 Alpha virt. eigenvalues -- 0.94568 0.96778 0.97280 0.97443 1.00780 Alpha virt. eigenvalues -- 1.00791 1.03296 1.04793 1.07054 1.08182 Alpha virt. eigenvalues -- 1.09218 1.10747 1.11757 1.16417 1.16466 Alpha virt. eigenvalues -- 1.19579 1.24860 1.25962 1.28629 1.32200 Alpha virt. eigenvalues -- 1.33234 1.35172 1.38665 1.39853 1.40723 Alpha virt. eigenvalues -- 1.42624 1.44637 1.45863 1.48122 1.52018 Alpha virt. eigenvalues -- 1.52060 1.52779 1.53470 1.54147 1.54487 Alpha virt. eigenvalues -- 1.56281 1.57194 1.57590 1.57673 1.58357 Alpha virt. eigenvalues -- 1.59553 1.59817 1.60697 1.61309 1.61317 Alpha virt. eigenvalues -- 1.61804 1.63037 1.63607 1.63888 1.65319 Alpha virt. eigenvalues -- 1.65932 1.68147 1.69211 1.75433 1.77553 Alpha virt. eigenvalues -- 1.78366 1.78820 1.82350 1.83488 1.84368 Alpha virt. eigenvalues -- 1.90115 1.90246 1.90737 1.91955 1.92392 Alpha virt. eigenvalues -- 1.92765 1.93716 1.95004 1.96807 1.97348 Alpha virt. eigenvalues -- 2.02305 2.02858 2.05381 2.06033 2.07645 Alpha virt. eigenvalues -- 2.08076 2.09214 2.14867 2.15303 2.15622 Alpha virt. eigenvalues -- 2.18603 2.23605 2.25578 2.26357 2.26670 Alpha virt. eigenvalues -- 2.27189 2.29075 2.30535 2.31205 2.39076 Alpha virt. eigenvalues -- 2.41727 2.42975 2.45811 2.46485 2.46871 Alpha virt. eigenvalues -- 2.47067 2.47323 2.52369 2.53315 2.53466 Alpha virt. eigenvalues -- 2.54332 2.54435 2.55265 2.56764 2.58292 Alpha virt. eigenvalues -- 2.58676 2.59558 2.61720 2.61806 2.63858 Alpha virt. eigenvalues -- 2.64200 2.68406 2.70186 2.70327 2.71474 Alpha virt. eigenvalues -- 2.75258 2.76895 2.78533 2.81075 2.81633 Alpha virt. eigenvalues -- 2.83086 2.83272 2.83867 2.84356 2.88579 Alpha virt. eigenvalues -- 2.90956 2.92474 2.92615 2.94093 2.98886 Alpha virt. eigenvalues -- 3.00093 3.01343 3.03999 3.07273 3.08120 Alpha virt. eigenvalues -- 3.08911 3.15028 3.16278 3.18307 3.25518 Alpha virt. eigenvalues -- 3.25805 3.26816 3.27345 3.29872 3.32898 Alpha virt. eigenvalues -- 3.39781 3.39836 3.48395 3.48949 3.51052 Alpha virt. eigenvalues -- 3.51176 3.52579 3.55849 3.60642 3.61709 Alpha virt. eigenvalues -- 3.75218 3.75246 3.88448 3.88704 3.88950 Alpha virt. eigenvalues -- 3.88993 3.89989 3.90123 3.95943 3.96019 Alpha virt. eigenvalues -- 4.11671 4.13356 4.28090 4.28344 4.76967 Alpha virt. eigenvalues -- 4.77246 4.77330 4.78413 4.88442 4.89069 Alpha virt. eigenvalues -- 5.05197 5.06049 5.08859 5.11214 5.22398 Alpha virt. eigenvalues -- 5.25093 5.30233 5.31648 5.68095 5.69259 Alpha virt. eigenvalues -- 5.92400 5.92489 23.92715 23.92779 23.99824 Alpha virt. eigenvalues -- 24.00481 24.06383 24.06415 35.65736 35.68324 Alpha virt. eigenvalues -- 50.09700 50.10485 50.16039 50.16176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.527916 0.487316 0.329462 -0.023169 -0.031216 -0.034991 2 O 0.487316 8.138170 -0.085892 0.000941 0.002566 0.011391 3 C 0.329462 -0.085892 4.996486 0.390078 0.391776 0.384060 4 H -0.023169 0.000941 0.390078 0.536064 -0.019475 -0.018218 5 H -0.031216 0.002566 0.391776 -0.019475 0.540133 -0.020255 6 H -0.034991 0.011391 0.384060 -0.018218 -0.020255 0.548372 7 C -0.000033 -0.000004 -0.000000 0.000000 0.000000 0.000000 8 O 0.469350 -0.098277 -0.087071 0.001979 0.006449 0.004976 9 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 13 O -0.000004 0.000001 -0.000000 0.000000 0.000000 0.000000 14 O -0.000005 -0.000007 -0.000000 -0.000000 0.000000 0.000000 15 N 0.001187 -0.000988 -0.000541 0.000085 0.000016 0.000031 16 H -0.021256 0.004192 0.003833 -0.000299 -0.000004 -0.000279 17 H 0.000063 -0.000035 -0.000004 0.000006 -0.000002 -0.000000 18 N 0.002001 -0.058135 -0.000611 0.000007 0.000062 0.000072 19 H -0.021226 0.108658 0.004609 -0.000130 -0.000510 -0.000080 20 H 0.000061 0.001054 -0.000013 0.000001 -0.000002 0.000005 21 H 0.000805 -0.000915 -0.000029 0.000002 0.000002 -0.000001 22 H 0.000773 -0.000643 -0.000033 0.000003 -0.000003 0.000002 23 C 0.001845 0.003044 0.000224 -0.000071 -0.000004 -0.000019 24 H 0.000583 -0.000809 -0.000153 0.000052 -0.000001 0.000014 25 H -0.000105 0.007235 0.000185 -0.000058 0.000008 -0.000020 26 H 0.000080 0.000207 0.000006 -0.000004 -0.000000 -0.000000 27 C 0.001516 0.001734 0.000203 -0.000001 -0.000020 -0.000049 28 H 0.000515 0.001495 -0.000105 0.000007 -0.000024 0.000022 29 H 0.000170 -0.000559 0.000139 -0.000007 0.000013 -0.000028 30 H 0.000084 -0.000086 0.000005 -0.000000 -0.000000 -0.000002 7 8 9 10 11 12 1 C -0.000033 0.469350 -0.000000 0.000000 0.000000 0.000000 2 O -0.000004 -0.098277 -0.000000 0.000000 0.000000 0.000000 3 C -0.000000 -0.087071 -0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.001979 0.000000 -0.000000 0.000000 0.000000 5 H 0.000000 0.006449 0.000000 -0.000000 -0.000000 -0.000000 6 H 0.000000 0.004976 0.000000 -0.000000 0.000000 -0.000000 7 C 4.527916 -0.000005 0.329462 -0.031216 -0.023169 -0.034991 8 O -0.000005 8.162669 -0.000000 0.000000 -0.000000 0.000000 9 C 0.329462 -0.000000 4.996486 0.391776 0.390078 0.384060 10 H -0.031216 0.000000 0.391776 0.540133 -0.019475 -0.020255 11 H -0.023169 -0.000000 0.390078 -0.019475 0.536064 -0.018218 12 H -0.034991 0.000000 0.384060 -0.020255 -0.018218 0.548372 13 O 0.487316 -0.000007 -0.085892 0.002566 0.000941 0.011391 14 O 0.469350 0.000001 -0.087071 0.006449 0.001979 0.004976 15 N 0.002001 -0.058030 -0.000611 0.000062 0.000007 0.000072 16 H 0.000805 0.108511 -0.000029 0.000002 0.000002 -0.000001 17 H 0.000061 0.001185 -0.000013 -0.000002 0.000001 0.000005 18 N 0.001187 -0.000911 -0.000541 0.000016 0.000085 0.000031 19 H 0.000773 0.004879 -0.000033 -0.000003 0.000003 0.000002 20 H 0.000063 -0.000044 -0.000004 -0.000002 0.000006 -0.000000 21 H -0.021256 -0.000668 0.003833 -0.000004 -0.000299 -0.000279 22 H -0.021226 -0.000817 0.004609 -0.000510 -0.000130 -0.000080 23 C 0.001516 0.001272 0.000203 -0.000020 -0.000001 -0.000049 24 H 0.000084 0.001438 0.000005 -0.000000 -0.000000 -0.000002 25 H 0.000170 -0.000636 0.000139 0.000013 -0.000007 -0.000028 26 H 0.000515 -0.000095 -0.000105 -0.000024 0.000007 0.000022 27 C 0.001845 0.002028 0.000224 -0.000004 -0.000071 -0.000019 28 H 0.000080 -0.000910 0.000006 -0.000000 -0.000004 -0.000000 29 H -0.000105 0.008501 0.000185 0.000008 -0.000058 -0.000020 30 H 0.000583 0.000221 -0.000153 -0.000001 0.000052 0.000014 13 14 15 16 17 18 1 C -0.000004 -0.000005 0.001187 -0.021256 0.000063 0.002001 2 O 0.000001 -0.000007 -0.000988 0.004192 -0.000035 -0.058135 3 C -0.000000 -0.000000 -0.000541 0.003833 -0.000004 -0.000611 4 H 0.000000 -0.000000 0.000085 -0.000299 0.000006 0.000007 5 H 0.000000 0.000000 0.000016 -0.000004 -0.000002 0.000062 6 H 0.000000 0.000000 0.000031 -0.000279 -0.000000 0.000072 7 C 0.487316 0.469350 0.002001 0.000805 0.000061 0.001187 8 O -0.000007 0.000001 -0.058030 0.108511 0.001185 -0.000911 9 C -0.085892 -0.087071 -0.000611 -0.000029 -0.000013 -0.000541 10 H 0.002566 0.006449 0.000062 0.000002 -0.000002 0.000016 11 H 0.000941 0.001979 0.000007 0.000002 0.000001 0.000085 12 H 0.011391 0.004976 0.000072 -0.000001 0.000005 0.000031 13 O 8.138170 -0.098277 -0.058135 -0.000915 0.001054 -0.000988 14 O -0.098277 8.162669 -0.000911 -0.000668 -0.000044 -0.058030 15 N -0.058135 -0.000911 6.402832 0.288654 0.362797 0.002344 16 H -0.000915 -0.000668 0.288654 0.368660 -0.013322 -0.001535 17 H 0.001054 -0.000044 0.362797 -0.013322 0.421974 -0.000022 18 N -0.000988 -0.058030 0.002344 -0.001535 -0.000022 6.402832 19 H -0.000643 -0.000817 -0.001875 0.003602 0.000044 0.285757 20 H -0.000035 0.001185 -0.000022 0.000033 -0.000000 0.362797 21 H 0.004192 0.108511 -0.001535 -0.000332 0.000033 0.288654 22 H 0.108658 0.004879 0.285757 -0.015365 -0.013215 -0.001875 23 C 0.001734 0.002028 0.256942 -0.023353 -0.026900 -0.001727 24 H -0.000086 0.000221 -0.023808 -0.005254 -0.004270 0.000009 25 H -0.000559 0.008501 -0.028440 -0.005082 0.005580 0.001164 26 H 0.001495 -0.000910 -0.023842 0.004996 -0.004568 0.000005 27 C 0.003044 0.001272 -0.001727 0.000622 0.000030 0.256942 28 H 0.000207 -0.000095 0.000005 -0.000004 -0.000000 -0.023842 29 H 0.007235 -0.000636 0.001164 0.001077 -0.000126 -0.028440 30 H -0.000809 0.001438 0.000009 0.000032 0.000000 -0.023808 19 20 21 22 23 24 1 C -0.021226 0.000061 0.000805 0.000773 0.001845 0.000583 2 O 0.108658 0.001054 -0.000915 -0.000643 0.003044 -0.000809 3 C 0.004609 -0.000013 -0.000029 -0.000033 0.000224 -0.000153 4 H -0.000130 0.000001 0.000002 0.000003 -0.000071 0.000052 5 H -0.000510 -0.000002 0.000002 -0.000003 -0.000004 -0.000001 6 H -0.000080 0.000005 -0.000001 0.000002 -0.000019 0.000014 7 C 0.000773 0.000063 -0.021256 -0.021226 0.001516 0.000084 8 O 0.004879 -0.000044 -0.000668 -0.000817 0.001272 0.001438 9 C -0.000033 -0.000004 0.003833 0.004609 0.000203 0.000005 10 H -0.000003 -0.000002 -0.000004 -0.000510 -0.000020 -0.000000 11 H 0.000003 0.000006 -0.000299 -0.000130 -0.000001 -0.000000 12 H 0.000002 -0.000000 -0.000279 -0.000080 -0.000049 -0.000002 13 O -0.000643 -0.000035 0.004192 0.108658 0.001734 -0.000086 14 O -0.000817 0.001185 0.108511 0.004879 0.002028 0.000221 15 N -0.001875 -0.000022 -0.001535 0.285757 0.256942 -0.023808 16 H 0.003602 0.000033 -0.000332 -0.015365 -0.023353 -0.005254 17 H 0.000044 -0.000000 0.000033 -0.013215 -0.026900 -0.004270 18 N 0.285757 0.362797 0.288654 -0.001875 -0.001727 0.000009 19 H 0.373866 -0.013215 -0.015365 -0.000397 0.000963 -0.000046 20 H -0.013215 0.421974 -0.013322 0.000044 0.000030 0.000000 21 H -0.015365 -0.013322 0.368660 0.003602 0.000622 0.000032 22 H -0.000397 0.000044 0.003602 0.373866 -0.023239 0.005103 23 C 0.000963 0.000030 0.000622 -0.023239 4.833546 0.405388 24 H -0.000046 0.000000 0.000032 0.005103 0.405388 0.515146 25 H 0.001124 -0.000126 0.001077 -0.004870 0.407256 -0.020153 26 H 0.000059 -0.000000 -0.000004 -0.005119 0.406315 -0.025442 27 C -0.023239 -0.026900 -0.023353 0.000963 0.000117 -0.000012 28 H -0.005119 -0.004568 0.004996 0.000059 -0.000016 0.000001 29 H -0.004870 0.005580 -0.005082 0.001124 -0.000086 -0.000023 30 H 0.005103 -0.004270 -0.005254 -0.000046 -0.000012 -0.000001 25 26 27 28 29 30 1 C -0.000105 0.000080 0.001516 0.000515 0.000170 0.000084 2 O 0.007235 0.000207 0.001734 0.001495 -0.000559 -0.000086 3 C 0.000185 0.000006 0.000203 -0.000105 0.000139 0.000005 4 H -0.000058 -0.000004 -0.000001 0.000007 -0.000007 -0.000000 5 H 0.000008 -0.000000 -0.000020 -0.000024 0.000013 -0.000000 6 H -0.000020 -0.000000 -0.000049 0.000022 -0.000028 -0.000002 7 C 0.000170 0.000515 0.001845 0.000080 -0.000105 0.000583 8 O -0.000636 -0.000095 0.002028 -0.000910 0.008501 0.000221 9 C 0.000139 -0.000105 0.000224 0.000006 0.000185 -0.000153 10 H 0.000013 -0.000024 -0.000004 -0.000000 0.000008 -0.000001 11 H -0.000007 0.000007 -0.000071 -0.000004 -0.000058 0.000052 12 H -0.000028 0.000022 -0.000019 -0.000000 -0.000020 0.000014 13 O -0.000559 0.001495 0.003044 0.000207 0.007235 -0.000809 14 O 0.008501 -0.000910 0.001272 -0.000095 -0.000636 0.001438 15 N -0.028440 -0.023842 -0.001727 0.000005 0.001164 0.000009 16 H -0.005082 0.004996 0.000622 -0.000004 0.001077 0.000032 17 H 0.005580 -0.004568 0.000030 -0.000000 -0.000126 0.000000 18 N 0.001164 0.000005 0.256942 -0.023842 -0.028440 -0.023808 19 H 0.001124 0.000059 -0.023239 -0.005119 -0.004870 0.005103 20 H -0.000126 -0.000000 -0.026900 -0.004568 0.005580 -0.004270 21 H 0.001077 -0.000004 -0.023353 0.004996 -0.005082 -0.005254 22 H -0.004870 -0.005119 0.000963 0.000059 0.001124 -0.000046 23 C 0.407256 0.406315 0.000117 -0.000016 -0.000086 -0.000012 24 H -0.020153 -0.025442 -0.000012 0.000001 -0.000023 -0.000001 25 H 0.492781 -0.020539 -0.000086 -0.000023 0.000644 -0.000023 26 H -0.020539 0.515008 -0.000016 -0.000001 -0.000023 0.000001 27 C -0.000086 -0.000016 4.833546 0.406315 0.407256 0.405388 28 H -0.000023 -0.000001 0.406315 0.515008 -0.020539 -0.025442 29 H 0.000644 -0.000023 0.407256 -0.020539 0.492781 -0.020153 30 H -0.000023 0.000001 0.405388 -0.025442 -0.020153 0.515146 Mulliken charges: 1 1 C 0.308280 2 O -0.521656 3 C -0.326614 4 H 0.132209 5 H 0.130490 6 H 0.124996 7 C 0.308280 8 O -0.525989 9 C -0.326614 10 H 0.130490 11 H 0.132209 12 H 0.124996 13 O -0.521656 14 O -0.525989 15 N -0.403499 16 H 0.302677 17 H 0.269693 18 N -0.403499 19 H 0.298124 20 H 0.269693 21 H 0.302677 22 H 0.298124 23 C -0.247548 24 H 0.151982 25 H 0.154880 26 H 0.151975 27 C -0.247548 28 H 0.151975 29 H 0.154880 30 H 0.151982 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.308280 2 O -0.521656 3 C 0.061081 7 C 0.308280 8 O -0.525989 9 C 0.061081 13 O -0.521656 14 O -0.525989 15 N 0.466994 18 N 0.466994 23 C 0.211289 27 C 0.211289 APT charges: 1 1 C 1.379206 2 O -1.180414 3 C -0.088592 4 H 0.006889 5 H 0.006091 6 H -0.004971 7 C 1.379206 8 O -1.196738 9 C -0.088592 10 H 0.006091 11 H 0.006889 12 H -0.004971 13 O -1.180414 14 O -1.196738 15 N -0.690704 16 H 0.618660 17 H 0.210743 18 N -0.690704 19 H 0.612347 20 H 0.210743 21 H 0.618660 22 H 0.612347 23 C 0.237585 24 H 0.017480 25 H 0.054748 26 H 0.017672 27 C 0.237585 28 H 0.017672 29 H 0.054748 30 H 0.017480 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.379206 2 O -1.180414 3 C -0.080584 7 C 1.379206 8 O -1.196738 9 C -0.080584 13 O -1.180414 14 O -1.196738 15 N 0.751046 18 N 0.751046 23 C 0.327485 27 C 0.327485 Electronic spatial extent (au): = 3226.9211 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3167 YY= -81.5499 ZZ= -87.3311 XY= 0.7483 XZ= 0.9993 YZ= -0.4138 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.7492 YY= -7.4840 ZZ= -13.2652 XY= 0.7483 XZ= 0.9993 YZ= -0.4138 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -592.7189 YYYY= -356.4801 ZZZZ= -3024.1140 XXXY= -35.7155 XXXZ= 7.6739 YYYX= -14.0920 YYYZ= -2.9386 ZZZX= 12.0615 ZZZY= -7.2634 XXYY= -150.0951 XXZZ= -625.2756 YYZZ= -638.3119 XXYZ= 1.0522 YYXZ= -4.9415 ZZXY= 32.2454 N-N= 7.988682952617D+02 E-N=-3.122203778393D+03 KE= 6.477236582130D+02 Symmetry AG KE= 3.237917868074D+02 Symmetry AU KE= 3.239318714056D+02 Exact polarizability: 101.957 -7.294 104.815 0.606 -0.545 139.156 Approx polarizability: 96.042 -11.050 112.918 0.463 -0.500 111.800 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.5279 -0.0013 -0.0012 -0.0011 6.6282 9.6321 Low frequencies --- 28.7608 36.3291 38.5798 Diagonal vibrational polarizability: 172.2865095 219.5722781 181.8131586 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 AU AG AU Frequencies -- 28.7608 36.1098 38.5798 Red. masses -- 2.4070 1.0681 1.1935 Frc consts -- 0.0012 0.0008 0.0010 IR Inten -- 1.7993 0.0000 4.3067 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.00 2 8 -0.03 0.01 -0.03 -0.01 -0.01 -0.00 -0.00 -0.02 0.01 3 6 0.11 0.15 -0.00 0.02 0.02 0.00 -0.03 -0.04 0.00 4 1 0.12 0.44 -0.09 -0.00 0.45 -0.03 -0.06 0.38 0.00 5 1 0.38 0.08 0.10 0.41 -0.12 0.04 0.35 -0.19 -0.00 6 1 -0.05 0.04 -0.02 -0.27 -0.19 -0.01 -0.34 -0.26 0.00 7 6 0.01 0.04 0.00 0.01 0.01 -0.00 -0.01 -0.03 0.00 8 8 -0.02 0.01 0.04 -0.02 -0.02 0.00 0.02 -0.01 -0.01 9 6 0.11 0.15 -0.00 -0.02 -0.02 -0.00 -0.03 -0.04 0.00 10 1 0.38 0.08 0.10 -0.41 0.12 -0.04 0.35 -0.19 -0.00 11 1 0.12 0.44 -0.09 0.00 -0.45 0.03 -0.06 0.38 0.00 12 1 -0.05 0.04 -0.02 0.27 0.19 0.01 -0.34 -0.26 0.00 13 8 -0.03 0.01 -0.03 0.01 0.01 0.00 -0.00 -0.02 0.01 14 8 -0.02 0.01 0.04 0.02 0.02 -0.00 0.02 -0.01 -0.01 15 7 -0.05 -0.09 -0.00 -0.00 -0.01 0.01 0.02 0.04 -0.00 16 1 -0.05 -0.06 0.00 -0.01 -0.01 0.00 0.02 0.03 -0.00 17 1 -0.07 -0.11 -0.00 -0.01 -0.02 0.01 0.02 0.05 -0.01 18 7 -0.05 -0.09 -0.00 0.00 0.01 -0.01 0.02 0.04 -0.00 19 1 -0.06 -0.07 -0.00 0.00 0.00 -0.00 0.01 0.03 0.00 20 1 -0.07 -0.11 -0.00 0.01 0.02 -0.01 0.02 0.05 -0.01 21 1 -0.05 -0.06 0.00 0.01 0.01 -0.00 0.02 0.03 -0.00 22 1 -0.06 -0.07 -0.00 -0.00 -0.00 0.00 0.01 0.03 0.00 23 6 -0.01 -0.10 -0.00 0.01 -0.02 0.01 -0.00 0.04 -0.00 24 1 -0.00 -0.12 -0.00 0.00 -0.02 0.02 0.01 0.05 -0.01 25 1 0.01 -0.08 0.01 0.01 -0.01 0.01 -0.01 0.03 0.01 26 1 -0.01 -0.12 -0.00 0.01 -0.02 0.02 -0.01 0.05 -0.01 27 6 -0.01 -0.10 -0.00 -0.01 0.02 -0.01 -0.00 0.04 -0.00 28 1 -0.01 -0.12 -0.00 -0.01 0.02 -0.02 -0.01 0.05 -0.01 29 1 0.01 -0.08 0.01 -0.01 0.01 -0.01 -0.01 0.03 0.01 30 1 -0.00 -0.12 -0.00 -0.00 0.02 -0.02 0.01 0.05 -0.01 4 5 6 AG AU AU Frequencies -- 52.2270 58.1773 62.8017 Red. masses -- 3.5351 4.8682 3.4113 Frc consts -- 0.0057 0.0097 0.0079 IR Inten -- 0.0000 4.4252 7.4469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.00 -0.01 0.03 0.03 0.03 -0.04 0.01 2 8 -0.14 0.00 0.06 -0.18 -0.05 0.01 -0.12 -0.08 0.05 3 6 0.20 0.03 -0.00 -0.12 0.03 0.03 0.20 -0.03 0.01 4 1 0.27 -0.11 -0.18 -0.14 -0.02 0.12 0.24 -0.14 -0.11 5 1 0.13 0.09 0.07 -0.18 0.03 -0.01 0.14 0.01 0.05 6 1 0.38 0.12 0.08 -0.13 0.03 -0.00 0.32 0.02 0.07 7 6 0.05 -0.01 -0.00 -0.01 0.03 0.03 0.03 -0.04 0.01 8 8 -0.14 0.00 -0.06 0.22 0.11 0.06 0.05 -0.01 -0.02 9 6 -0.20 -0.03 0.00 -0.12 0.03 0.03 0.20 -0.03 0.01 10 1 -0.13 -0.09 -0.07 -0.18 0.03 -0.01 0.14 0.01 0.05 11 1 -0.27 0.11 0.18 -0.14 -0.02 0.12 0.24 -0.14 -0.11 12 1 -0.38 -0.12 -0.08 -0.13 0.03 -0.00 0.32 0.02 0.07 13 8 0.14 -0.00 -0.06 -0.18 -0.05 0.01 -0.12 -0.08 0.05 14 8 0.14 -0.00 0.06 0.22 0.11 0.06 0.05 -0.01 -0.02 15 7 -0.00 0.01 0.01 0.02 -0.05 -0.06 -0.04 0.07 -0.03 16 1 -0.07 -0.00 -0.05 0.10 -0.01 0.00 0.01 0.02 -0.01 17 1 -0.01 0.00 0.07 -0.00 -0.08 -0.14 0.00 0.12 -0.07 18 7 0.00 -0.01 -0.01 0.02 -0.05 -0.06 -0.04 0.07 -0.03 19 1 -0.06 -0.02 0.05 -0.07 -0.03 -0.01 -0.07 0.03 0.01 20 1 0.01 -0.00 -0.07 -0.00 -0.08 -0.14 0.00 0.12 -0.07 21 1 0.07 0.00 0.05 0.10 -0.01 0.00 0.01 0.02 -0.01 22 1 0.06 0.02 -0.05 -0.07 -0.03 -0.01 -0.07 0.03 0.01 23 6 0.00 0.01 0.08 0.07 -0.06 -0.07 -0.12 0.09 -0.02 24 1 -0.10 -0.01 0.15 0.29 -0.15 -0.19 -0.01 0.08 -0.09 25 1 0.01 0.01 -0.02 0.09 -0.03 0.17 -0.15 0.05 0.13 26 1 0.11 0.02 0.16 -0.12 -0.03 -0.20 -0.25 0.17 -0.09 27 6 -0.00 -0.01 -0.08 0.07 -0.06 -0.07 -0.12 0.09 -0.02 28 1 -0.11 -0.02 -0.16 -0.12 -0.03 -0.20 -0.25 0.17 -0.09 29 1 -0.01 -0.01 0.02 0.09 -0.03 0.17 -0.15 0.05 0.13 30 1 0.10 0.01 -0.15 0.29 -0.15 -0.19 -0.01 0.08 -0.09 7 8 9 AG AG AG Frequencies -- 67.1784 82.5893 92.9222 Red. masses -- 4.1995 7.4168 5.2893 Frc consts -- 0.0112 0.0298 0.0269 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.04 0.03 -0.02 0.16 0.01 -0.01 -0.06 2 8 0.12 -0.07 -0.14 -0.14 -0.12 0.12 -0.13 -0.08 -0.07 3 6 0.05 0.10 -0.04 0.02 0.05 0.17 0.01 0.02 -0.06 4 1 0.06 0.02 -0.04 0.03 -0.02 0.17 0.01 -0.01 -0.05 5 1 -0.05 0.18 0.05 -0.05 0.09 0.21 -0.02 0.04 -0.04 6 1 0.14 0.20 -0.12 0.07 0.11 0.13 0.03 0.04 -0.07 7 6 -0.06 0.04 0.04 -0.03 0.02 -0.16 -0.01 0.01 0.06 8 8 0.00 -0.12 0.06 0.19 0.02 0.22 0.14 0.03 -0.03 9 6 -0.05 -0.10 0.04 -0.02 -0.05 -0.17 -0.01 -0.02 0.06 10 1 0.05 -0.18 -0.05 0.05 -0.09 -0.21 0.02 -0.04 0.04 11 1 -0.06 -0.02 0.04 -0.03 0.02 -0.17 -0.01 0.01 0.05 12 1 -0.14 -0.20 0.12 -0.07 -0.11 -0.13 -0.03 -0.04 0.07 13 8 -0.12 0.07 0.14 0.14 0.12 -0.12 0.13 0.08 0.07 14 8 -0.00 0.12 -0.06 -0.19 -0.02 -0.22 -0.14 -0.03 0.03 15 7 0.01 0.02 0.09 -0.11 -0.10 0.04 0.21 -0.06 0.02 16 1 0.03 -0.07 0.08 -0.08 -0.09 0.07 0.19 -0.03 0.01 17 1 0.03 0.04 0.00 -0.12 -0.11 0.03 0.19 -0.09 0.01 18 7 -0.01 -0.02 -0.09 0.11 0.10 -0.04 -0.21 0.06 -0.02 19 1 0.02 -0.08 -0.09 0.08 0.04 -0.01 -0.18 0.02 -0.03 20 1 -0.03 -0.04 -0.00 0.12 0.11 -0.03 -0.19 0.09 -0.01 21 1 -0.03 0.07 -0.08 0.08 0.09 -0.07 -0.19 0.03 -0.01 22 1 -0.02 0.08 0.09 -0.08 -0.04 0.01 0.18 -0.02 0.03 23 6 -0.03 0.04 0.20 -0.08 -0.11 0.07 0.24 -0.07 0.02 24 1 0.05 -0.05 0.17 -0.15 -0.12 0.12 0.20 -0.06 0.04 25 1 -0.05 0.01 0.36 -0.07 -0.09 0.01 0.24 -0.07 -0.04 26 1 -0.12 0.15 0.16 -0.01 -0.12 0.12 0.29 -0.09 0.05 27 6 0.03 -0.04 -0.20 0.08 0.11 -0.07 -0.24 0.07 -0.02 28 1 0.12 -0.15 -0.16 0.01 0.12 -0.12 -0.29 0.09 -0.05 29 1 0.05 -0.01 -0.36 0.07 0.09 -0.01 -0.24 0.07 0.04 30 1 -0.05 0.05 -0.17 0.15 0.12 -0.12 -0.20 0.06 -0.04 10 11 12 AU AU AG Frequencies -- 97.4575 120.7636 121.3518 Red. masses -- 3.3244 1.4807 1.2541 Frc consts -- 0.0186 0.0127 0.0109 IR Inten -- 23.3646 8.5869 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.02 -0.02 0.01 -0.02 -0.00 0.02 0.00 2 8 0.12 -0.04 -0.11 -0.01 0.04 0.01 -0.02 0.03 0.03 3 6 -0.07 0.07 -0.01 0.01 -0.03 -0.02 0.00 -0.01 0.00 4 1 -0.10 0.08 0.07 0.02 -0.02 -0.04 0.00 -0.01 0.00 5 1 -0.12 0.11 0.02 0.03 -0.04 -0.04 0.02 -0.03 -0.02 6 1 -0.09 0.11 -0.12 0.02 -0.04 0.02 -0.01 -0.04 0.03 7 6 0.06 -0.02 -0.02 -0.02 0.01 -0.02 0.00 -0.02 -0.00 8 8 0.09 -0.06 0.08 -0.06 0.01 -0.05 0.01 0.04 -0.02 9 6 -0.07 0.07 -0.01 0.01 -0.03 -0.02 -0.00 0.01 -0.00 10 1 -0.12 0.11 0.02 0.03 -0.04 -0.04 -0.02 0.03 0.02 11 1 -0.10 0.08 0.07 0.02 -0.02 -0.04 -0.00 0.01 -0.00 12 1 -0.09 0.11 -0.12 0.02 -0.04 0.02 0.01 0.04 -0.03 13 8 0.12 -0.04 -0.11 -0.01 0.04 0.01 0.02 -0.03 -0.03 14 8 0.09 -0.06 0.08 -0.06 0.01 -0.05 -0.01 -0.04 0.02 15 7 -0.05 0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.02 -0.02 16 1 0.00 -0.06 0.01 0.05 -0.05 -0.00 0.04 -0.05 -0.01 17 1 -0.01 0.07 -0.07 0.02 -0.03 -0.09 0.02 -0.01 -0.09 18 7 -0.05 0.02 -0.01 0.03 -0.02 -0.01 -0.01 0.02 0.02 19 1 -0.04 0.01 -0.02 -0.01 0.04 0.00 0.01 -0.00 0.01 20 1 -0.01 0.07 -0.07 0.02 -0.03 -0.09 -0.02 0.01 0.09 21 1 0.00 -0.06 0.01 0.05 -0.05 -0.00 -0.04 0.05 0.01 22 1 -0.04 0.01 -0.02 -0.01 0.04 0.00 -0.01 0.00 -0.01 23 6 -0.13 0.04 0.07 0.04 -0.02 0.08 -0.01 -0.01 0.05 24 1 0.06 -0.04 -0.03 0.33 -0.17 -0.07 0.29 -0.15 -0.11 25 1 -0.17 -0.00 0.36 0.03 -0.01 0.48 -0.04 -0.03 0.47 26 1 -0.34 0.18 -0.05 -0.25 0.12 -0.09 -0.32 0.14 -0.13 27 6 -0.13 0.04 0.07 0.04 -0.02 0.08 0.01 0.01 -0.05 28 1 -0.34 0.18 -0.05 -0.25 0.12 -0.09 0.32 -0.14 0.13 29 1 -0.17 -0.00 0.36 0.03 -0.01 0.48 0.04 0.03 -0.47 30 1 0.06 -0.04 -0.03 0.33 -0.17 -0.07 -0.29 0.15 0.11 13 14 15 AU AG AG Frequencies -- 138.1057 154.9292 167.9475 Red. masses -- 2.2944 2.6811 2.7371 Frc consts -- 0.0258 0.0379 0.0455 IR Inten -- 8.6721 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.04 0.05 0.06 0.00 0.00 -0.00 0.05 2 8 -0.07 -0.02 -0.04 0.07 0.09 0.05 0.02 0.00 0.04 3 6 0.00 -0.00 -0.05 -0.01 -0.06 0.00 0.00 0.00 0.06 4 1 0.00 -0.01 -0.05 -0.03 -0.03 0.05 0.00 0.01 0.05 5 1 -0.00 -0.00 -0.05 0.02 -0.11 -0.09 0.00 0.01 0.06 6 1 0.00 -0.00 -0.04 -0.07 -0.12 0.05 0.00 0.01 0.05 7 6 -0.00 0.00 -0.04 -0.05 -0.06 -0.00 -0.00 0.00 -0.05 8 8 0.06 0.03 -0.04 0.06 0.09 -0.04 -0.02 -0.01 0.05 9 6 0.00 -0.00 -0.05 0.01 0.06 -0.00 -0.00 -0.00 -0.06 10 1 -0.00 -0.00 -0.05 -0.02 0.11 0.09 -0.00 -0.01 -0.06 11 1 0.00 -0.01 -0.05 0.03 0.03 -0.05 -0.00 -0.01 -0.05 12 1 0.00 -0.00 -0.04 0.07 0.12 -0.05 -0.00 -0.01 -0.05 13 8 -0.07 -0.02 -0.04 -0.07 -0.09 -0.05 -0.02 -0.00 -0.04 14 8 0.06 0.03 -0.04 -0.06 -0.09 0.04 0.02 0.01 -0.05 15 7 0.00 -0.00 -0.03 -0.00 0.01 -0.01 -0.08 0.13 0.01 16 1 -0.03 -0.07 -0.06 -0.04 -0.02 -0.03 -0.09 0.17 0.01 17 1 0.00 -0.00 -0.05 -0.01 -0.00 0.00 -0.18 -0.01 -0.00 18 7 0.00 -0.00 -0.03 0.00 -0.01 0.01 0.08 -0.13 -0.01 19 1 0.03 0.06 -0.06 -0.03 -0.04 0.02 0.09 -0.18 -0.01 20 1 0.00 -0.00 -0.05 0.01 0.00 -0.00 0.18 0.01 0.00 21 1 -0.03 -0.07 -0.06 0.04 0.02 0.03 0.09 -0.17 -0.01 22 1 0.03 0.06 -0.06 0.03 0.04 -0.02 -0.09 0.18 0.01 23 6 0.00 -0.00 0.19 0.02 0.00 0.16 0.19 0.05 0.01 24 1 -0.25 -0.08 0.37 -0.24 -0.06 0.34 0.34 -0.09 -0.05 25 1 0.01 -0.00 -0.00 0.03 0.02 -0.05 0.31 0.22 0.13 26 1 0.25 0.08 0.38 0.27 0.04 0.35 0.13 -0.04 -0.05 27 6 0.00 -0.00 0.19 -0.02 -0.00 -0.16 -0.19 -0.05 -0.01 28 1 0.25 0.08 0.38 -0.27 -0.04 -0.35 -0.13 0.04 0.05 29 1 0.01 -0.00 -0.00 -0.03 -0.02 0.05 -0.31 -0.22 -0.13 30 1 -0.25 -0.08 0.37 0.24 0.06 -0.34 -0.34 0.09 0.05 16 17 18 AU AU AG Frequencies -- 185.7839 231.5061 249.7437 Red. masses -- 3.0778 3.6942 2.6676 Frc consts -- 0.0626 0.1167 0.0980 IR Inten -- 16.0410 124.7920 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.00 -0.07 -0.05 -0.00 0.01 0.03 -0.00 2 8 -0.02 -0.08 -0.04 -0.08 -0.07 -0.04 0.02 0.02 0.01 3 6 0.01 0.04 -0.00 -0.03 0.13 -0.00 0.05 -0.08 -0.00 4 1 0.02 0.03 -0.03 -0.02 0.13 -0.04 0.06 -0.09 -0.04 5 1 -0.02 0.08 0.07 -0.07 0.20 0.15 0.08 -0.12 -0.07 6 1 0.04 0.09 -0.05 0.02 0.21 -0.11 0.05 -0.12 0.09 7 6 -0.02 -0.06 -0.00 -0.07 -0.05 -0.00 -0.01 -0.03 0.00 8 8 -0.03 -0.08 0.04 -0.08 -0.07 0.03 0.02 0.02 -0.01 9 6 0.01 0.04 -0.00 -0.03 0.13 -0.00 -0.05 0.08 0.00 10 1 -0.02 0.08 0.07 -0.07 0.20 0.15 -0.08 0.12 0.07 11 1 0.02 0.03 -0.03 -0.02 0.13 -0.04 -0.06 0.09 0.04 12 1 0.04 0.09 -0.05 0.02 0.21 -0.11 -0.05 0.12 -0.09 13 8 -0.02 -0.08 -0.04 -0.08 -0.07 -0.04 -0.02 -0.02 -0.01 14 8 -0.03 -0.08 0.04 -0.08 -0.07 0.03 -0.02 -0.02 0.01 15 7 -0.10 0.12 -0.00 0.22 -0.01 0.01 0.00 -0.00 0.23 16 1 -0.11 0.15 0.00 0.21 -0.07 -0.03 -0.05 0.09 0.27 17 1 -0.21 -0.02 -0.01 0.30 0.10 0.01 0.00 0.00 0.33 18 7 -0.10 0.12 -0.00 0.22 -0.01 0.01 -0.00 0.00 -0.23 19 1 -0.12 0.16 -0.00 0.21 -0.07 0.04 -0.05 0.10 -0.27 20 1 -0.21 -0.02 -0.01 0.30 0.10 0.01 -0.00 -0.00 -0.33 21 1 -0.11 0.15 0.00 0.21 -0.07 -0.03 0.05 -0.09 -0.27 22 1 -0.12 0.16 -0.00 0.21 -0.07 0.04 0.05 -0.10 0.27 23 6 0.18 0.04 0.01 0.02 0.07 -0.00 -0.01 -0.00 -0.02 24 1 0.26 -0.10 -0.00 -0.02 0.15 -0.00 0.10 0.13 -0.12 25 1 0.31 0.22 0.06 -0.08 -0.07 -0.01 -0.01 -0.01 -0.01 26 1 0.19 -0.07 -0.00 -0.01 0.14 -0.00 -0.11 -0.13 -0.12 27 6 0.18 0.04 0.01 0.02 0.07 -0.00 0.01 0.00 0.02 28 1 0.19 -0.07 -0.00 -0.01 0.14 -0.00 0.11 0.13 0.12 29 1 0.31 0.22 0.06 -0.08 -0.07 -0.01 0.01 0.01 0.01 30 1 0.26 -0.10 -0.00 -0.02 0.15 -0.00 -0.10 -0.13 0.12 19 20 21 AG AU AG Frequencies -- 263.2596 337.7895 474.2810 Red. masses -- 4.8551 3.3323 3.0794 Frc consts -- 0.1983 0.2240 0.4081 IR Inten -- 0.0000 408.1486 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.12 0.00 0.00 -0.06 -0.06 0.08 0.00 2 8 0.10 0.05 0.11 -0.04 -0.02 -0.07 -0.02 0.03 -0.15 3 6 0.00 -0.00 0.14 -0.00 -0.00 -0.09 0.04 -0.10 -0.01 4 1 0.00 0.01 0.13 0.00 -0.01 -0.10 0.10 -0.19 -0.14 5 1 0.01 0.00 0.15 0.00 -0.01 -0.11 0.14 -0.23 -0.23 6 1 0.01 0.00 0.14 -0.00 -0.01 -0.09 0.09 -0.24 0.33 7 6 0.00 0.00 -0.12 0.00 0.00 -0.06 0.06 -0.08 -0.00 8 8 -0.11 -0.04 0.11 0.05 0.02 -0.06 -0.02 0.02 0.16 9 6 -0.00 0.00 -0.14 -0.00 -0.00 -0.09 -0.04 0.10 0.01 10 1 -0.01 -0.00 -0.15 0.00 -0.01 -0.11 -0.14 0.23 0.23 11 1 -0.00 -0.01 -0.13 0.00 -0.01 -0.10 -0.10 0.19 0.14 12 1 -0.01 -0.00 -0.14 -0.00 -0.01 -0.09 -0.09 0.24 -0.33 13 8 -0.10 -0.05 -0.11 -0.04 -0.02 -0.07 0.02 -0.03 0.15 14 8 0.11 0.04 -0.11 0.05 0.02 -0.06 0.02 -0.02 -0.16 15 7 0.24 -0.03 0.00 -0.00 0.00 0.25 -0.00 0.00 -0.04 16 1 0.25 -0.07 -0.02 -0.06 0.08 0.27 0.09 -0.04 -0.02 17 1 0.33 0.08 -0.01 -0.01 0.00 0.37 0.00 -0.00 -0.18 18 7 -0.24 0.03 -0.00 -0.00 0.00 0.25 0.00 -0.00 0.04 19 1 -0.23 0.07 -0.04 0.05 -0.08 0.27 0.09 -0.04 0.02 20 1 -0.33 -0.08 0.01 -0.01 0.00 0.37 -0.00 0.00 0.18 21 1 -0.25 0.07 0.02 -0.06 0.08 0.27 -0.09 0.04 0.02 22 1 0.23 -0.07 0.04 0.05 -0.08 0.27 -0.09 0.04 -0.02 23 6 0.03 0.06 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 24 1 -0.02 0.14 0.00 0.11 0.14 -0.09 -0.02 -0.01 0.01 25 1 -0.08 -0.10 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.02 26 1 -0.00 0.14 -0.00 -0.10 -0.14 -0.10 0.02 0.01 0.01 27 6 -0.03 -0.06 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 28 1 0.00 -0.14 0.00 -0.10 -0.14 -0.10 -0.02 -0.01 -0.01 29 1 0.08 0.10 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 30 1 0.02 -0.14 -0.00 0.11 0.14 -0.09 0.02 0.01 -0.01 22 23 24 AU AG AU Frequencies -- 480.9900 583.3468 594.6942 Red. masses -- 3.4323 1.0729 1.1565 Frc consts -- 0.4679 0.2151 0.2410 IR Inten -- 23.3160 0.0000 20.8450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.00 0.02 0.00 0.00 0.01 0.00 0.02 2 8 -0.02 0.02 -0.17 0.00 -0.00 -0.02 -0.00 -0.03 -0.02 3 6 0.05 -0.10 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.04 4 1 0.11 -0.20 -0.17 -0.01 -0.01 0.04 -0.00 -0.00 0.07 5 1 0.15 -0.23 -0.23 -0.00 -0.02 -0.04 -0.00 -0.01 0.03 6 1 0.10 -0.24 0.35 -0.02 -0.02 0.01 -0.01 -0.01 0.05 7 6 -0.07 0.08 0.00 -0.02 -0.00 -0.00 0.01 0.00 0.02 8 8 -0.02 0.02 0.18 0.00 -0.00 0.02 -0.01 0.02 -0.02 9 6 0.05 -0.10 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.04 10 1 0.15 -0.23 -0.23 0.00 0.02 0.04 -0.00 -0.01 0.03 11 1 0.11 -0.20 -0.17 0.01 0.01 -0.04 -0.00 -0.00 0.07 12 1 0.10 -0.24 0.35 0.02 0.02 -0.01 -0.01 -0.01 0.05 13 8 -0.02 0.02 -0.17 -0.00 0.00 0.02 -0.00 -0.03 -0.02 14 8 -0.02 0.02 0.18 -0.00 0.00 -0.02 -0.01 0.02 -0.02 15 7 0.03 0.00 -0.00 0.00 -0.00 -0.03 0.00 0.00 -0.03 16 1 0.05 -0.02 -0.00 -0.27 0.11 -0.20 -0.27 0.11 -0.19 17 1 0.05 0.02 -0.02 -0.00 0.00 0.49 -0.00 0.00 0.49 18 7 0.03 0.00 -0.00 -0.00 0.00 0.03 0.00 0.00 -0.03 19 1 0.03 -0.01 0.01 -0.28 0.11 0.19 0.27 -0.11 -0.18 20 1 0.05 0.02 -0.02 0.00 -0.00 -0.49 -0.00 0.00 0.49 21 1 0.05 -0.02 -0.00 0.27 -0.11 0.20 -0.27 0.11 -0.19 22 1 0.03 -0.01 0.01 0.28 -0.11 -0.19 0.27 -0.11 -0.18 23 6 0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 -0.00 0.02 0.00 0.03 -0.04 -0.01 0.04 -0.05 -0.01 25 1 -0.00 -0.00 -0.01 -0.00 -0.00 0.07 -0.00 0.00 0.08 26 1 0.01 0.02 0.00 -0.03 0.04 -0.01 -0.04 0.05 -0.01 27 6 0.01 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 0.02 0.00 0.03 -0.04 0.01 -0.04 0.05 -0.01 29 1 -0.00 -0.00 -0.01 0.00 0.00 -0.07 -0.00 0.00 0.08 30 1 -0.00 0.02 0.00 -0.03 0.04 0.01 0.04 -0.05 -0.01 25 26 27 AG AU AG Frequencies -- 627.0087 630.2444 668.9649 Red. masses -- 2.3874 2.3585 5.8723 Frc consts -- 0.5530 0.5519 1.5483 IR Inten -- 0.0000 38.8013 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.08 0.01 0.19 0.09 0.00 -0.07 -0.03 0.07 2 8 -0.06 -0.04 -0.03 -0.06 -0.04 -0.03 0.07 -0.12 -0.18 3 6 0.03 0.01 0.04 0.03 0.01 0.03 0.00 -0.01 0.27 4 1 -0.12 -0.04 0.50 -0.12 -0.04 0.48 0.05 0.01 0.13 5 1 -0.13 -0.07 -0.30 -0.12 -0.07 -0.32 0.04 0.03 0.42 6 1 -0.20 -0.11 -0.04 -0.20 -0.12 -0.04 0.08 0.02 0.31 7 6 -0.19 -0.08 -0.01 0.19 0.09 0.00 0.07 0.03 -0.07 8 8 -0.08 -0.01 -0.02 -0.08 -0.02 -0.01 -0.02 0.15 -0.16 9 6 -0.03 -0.01 -0.04 0.03 0.01 0.03 -0.00 0.01 -0.27 10 1 0.13 0.07 0.30 -0.12 -0.07 -0.32 -0.04 -0.03 -0.42 11 1 0.12 0.04 -0.50 -0.12 -0.04 0.48 -0.05 -0.01 -0.13 12 1 0.20 0.11 0.04 -0.20 -0.12 -0.04 -0.08 -0.02 -0.31 13 8 0.06 0.04 0.03 -0.06 -0.04 -0.03 -0.07 0.12 0.18 14 8 0.08 0.01 0.02 -0.08 -0.02 -0.01 0.02 -0.15 0.16 15 7 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.00 16 1 0.03 -0.04 0.02 0.05 -0.04 0.03 -0.03 0.07 0.00 17 1 -0.00 -0.00 -0.08 0.01 0.01 -0.09 -0.02 -0.03 0.00 18 7 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 0.01 0.00 19 1 0.04 -0.05 -0.01 -0.05 -0.00 0.05 0.03 -0.05 -0.01 20 1 0.00 0.00 0.08 0.01 0.01 -0.09 0.02 0.03 -0.00 21 1 -0.03 0.04 -0.02 0.05 -0.04 0.03 0.03 -0.07 -0.00 22 1 -0.04 0.05 0.01 -0.05 -0.00 0.05 -0.03 0.05 0.01 23 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.02 -0.00 24 1 0.00 0.02 -0.01 0.00 0.01 0.00 -0.03 0.00 0.00 25 1 -0.00 -0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.05 0.00 26 1 -0.01 -0.02 -0.01 0.02 -0.00 0.00 -0.02 0.01 0.00 27 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 28 1 0.01 0.02 0.01 0.02 -0.00 0.00 0.02 -0.01 -0.00 29 1 0.00 0.01 0.02 0.01 0.01 -0.01 0.03 0.05 -0.00 30 1 -0.00 -0.02 0.01 0.00 0.01 0.00 0.03 -0.00 -0.00 28 29 30 AU AG AU Frequencies -- 675.1425 940.7917 943.3243 Red. masses -- 3.9959 4.7782 5.5604 Frc consts -- 1.0731 2.4917 2.9153 IR Inten -- 155.4659 0.0000 40.9708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.05 -0.01 -0.00 -0.18 -0.01 -0.00 -0.20 2 8 0.06 -0.09 -0.14 -0.08 0.18 -0.04 -0.09 0.20 -0.04 3 6 0.00 -0.01 0.21 0.02 -0.02 0.19 0.02 -0.02 0.21 4 1 0.03 0.01 0.11 -0.01 0.03 0.28 -0.02 0.03 0.31 5 1 0.03 0.02 0.32 -0.02 0.03 0.31 -0.02 0.04 0.34 6 1 0.06 0.02 0.24 0.01 -0.01 0.19 0.01 -0.01 0.21 7 6 -0.06 -0.02 0.05 0.01 0.00 0.18 -0.01 -0.00 -0.20 8 8 -0.02 0.11 -0.13 0.08 -0.17 -0.03 0.09 -0.18 -0.03 9 6 0.00 -0.01 0.21 -0.02 0.02 -0.19 0.02 -0.02 0.21 10 1 0.03 0.02 0.32 0.02 -0.03 -0.31 -0.02 0.04 0.34 11 1 0.03 0.01 0.11 0.01 -0.03 -0.28 -0.02 0.03 0.31 12 1 0.06 0.02 0.24 -0.01 0.01 -0.19 0.01 -0.01 0.21 13 8 0.06 -0.09 -0.14 0.08 -0.18 0.04 -0.09 0.20 -0.04 14 8 -0.02 0.11 -0.13 -0.08 0.17 0.03 0.09 -0.18 -0.03 15 7 -0.00 -0.00 0.03 -0.02 0.00 0.00 0.00 0.00 0.02 16 1 0.17 -0.02 0.15 0.04 -0.13 0.00 -0.06 -0.10 -0.06 17 1 0.00 -0.00 -0.32 0.10 0.16 -0.00 -0.01 -0.01 0.05 18 7 -0.00 -0.00 0.03 0.02 -0.00 -0.00 0.00 0.00 0.02 19 1 -0.16 0.03 0.14 -0.04 0.13 0.00 0.05 0.11 -0.05 20 1 0.00 -0.00 -0.32 -0.10 -0.16 0.00 -0.01 -0.01 0.05 21 1 0.17 -0.02 0.15 -0.04 0.13 -0.00 -0.06 -0.10 -0.06 22 1 -0.16 0.03 0.14 0.04 -0.13 -0.00 0.05 0.11 -0.05 23 6 -0.00 -0.00 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.02 24 1 -0.02 0.02 0.01 0.05 -0.10 -0.01 0.05 0.11 -0.04 25 1 -0.00 -0.00 -0.03 0.10 0.17 -0.00 -0.01 -0.01 -0.06 26 1 0.02 -0.02 0.01 0.05 -0.11 0.02 -0.05 -0.10 -0.04 27 6 -0.00 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 0.02 28 1 0.02 -0.02 0.01 -0.05 0.11 -0.02 -0.05 -0.10 -0.04 29 1 -0.00 -0.00 -0.03 -0.10 -0.17 0.00 -0.01 -0.01 -0.06 30 1 -0.02 0.02 0.01 -0.05 0.10 0.01 0.05 0.11 -0.04 31 32 33 AU AG AG Frequencies -- 996.9069 1007.5872 1030.4962 Red. masses -- 1.0585 1.1149 1.4790 Frc consts -- 0.6198 0.6669 0.9254 IR Inten -- 40.5473 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.00 0.00 0.02 0.00 -0.00 -0.01 2 8 -0.00 0.00 0.00 0.01 -0.03 0.00 0.01 -0.02 0.03 3 6 -0.01 0.00 0.00 -0.00 0.01 -0.02 -0.05 0.11 0.02 4 1 0.00 -0.00 -0.03 0.00 -0.01 -0.03 0.03 -0.17 -0.15 5 1 0.01 -0.00 0.00 0.01 -0.01 -0.04 0.11 -0.10 -0.34 6 1 0.01 0.00 0.03 0.00 -0.00 0.00 0.02 -0.10 0.52 7 6 0.00 0.01 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.01 8 8 0.00 -0.00 -0.00 -0.01 0.02 -0.00 0.02 -0.04 -0.04 9 6 -0.01 0.00 0.00 0.00 -0.01 0.02 0.05 -0.11 -0.02 10 1 0.01 -0.00 0.00 -0.01 0.01 0.04 -0.11 0.10 0.34 11 1 0.00 -0.00 -0.03 -0.00 0.01 0.03 -0.03 0.17 0.15 12 1 0.01 0.00 0.03 -0.00 0.00 -0.00 -0.02 0.10 -0.52 13 8 -0.00 0.00 0.00 -0.01 0.03 -0.00 -0.01 0.02 -0.03 14 8 0.00 -0.00 -0.00 0.01 -0.02 0.00 -0.02 0.04 0.04 15 7 -0.02 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 16 1 0.08 -0.15 0.03 0.08 -0.14 0.02 0.01 0.03 0.02 17 1 0.25 0.34 0.01 0.26 0.35 0.01 -0.01 -0.02 0.02 18 7 -0.02 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 19 1 0.09 -0.15 -0.03 -0.08 0.14 0.02 0.01 0.02 -0.02 20 1 0.25 0.34 0.01 -0.26 -0.35 -0.01 0.01 0.02 -0.02 21 1 0.08 -0.15 0.03 -0.08 0.14 -0.02 -0.01 -0.03 -0.02 22 1 0.09 -0.15 -0.03 0.08 -0.14 -0.02 -0.01 -0.02 0.02 23 6 -0.04 0.00 -0.00 -0.05 -0.00 -0.00 0.00 -0.00 -0.01 24 1 0.10 -0.22 -0.03 0.09 -0.23 -0.03 -0.02 -0.03 0.01 25 1 0.18 0.31 -0.00 0.18 0.31 0.00 -0.01 -0.02 0.02 26 1 0.09 -0.23 0.04 0.09 -0.24 0.04 0.01 0.05 0.01 27 6 -0.04 0.00 -0.00 0.05 0.00 0.00 -0.00 0.00 0.01 28 1 0.09 -0.23 0.04 -0.09 0.24 -0.04 -0.01 -0.05 -0.01 29 1 0.18 0.31 -0.00 -0.18 -0.31 -0.00 0.01 0.02 -0.02 30 1 0.10 -0.22 -0.03 -0.09 0.23 0.03 0.02 0.03 -0.01 34 35 36 AU AU AG Frequencies -- 1031.3228 1057.1613 1058.5812 Red. masses -- 1.4911 4.3585 4.7276 Frc consts -- 0.9344 2.8699 3.1213 IR Inten -- 23.6953 18.1063 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.04 0.01 -0.00 -0.00 -0.00 0.00 2 8 0.01 -0.02 0.03 -0.00 -0.00 0.01 0.00 -0.02 -0.00 3 6 -0.05 0.11 0.02 -0.04 0.00 0.00 0.00 0.00 -0.00 4 1 0.03 -0.17 -0.15 0.02 -0.01 -0.16 -0.00 -0.00 0.01 5 1 0.11 -0.10 -0.34 0.07 -0.02 0.05 -0.00 -0.00 -0.02 6 1 0.02 -0.10 0.52 0.06 0.02 0.11 -0.01 -0.01 0.00 7 6 0.00 -0.00 -0.01 0.04 0.01 -0.00 0.00 0.00 -0.00 8 8 0.02 -0.04 -0.04 0.00 -0.01 -0.01 -0.00 0.02 -0.00 9 6 -0.05 0.11 0.02 -0.04 0.00 0.00 -0.00 -0.00 0.00 10 1 0.11 -0.10 -0.34 0.07 -0.02 0.05 0.00 0.00 0.02 11 1 0.03 -0.17 -0.15 0.02 -0.01 -0.16 0.00 0.00 -0.01 12 1 0.02 -0.10 0.52 0.06 0.02 0.11 0.01 0.01 -0.00 13 8 0.01 -0.02 0.03 -0.00 -0.00 0.01 -0.00 0.02 0.00 14 8 0.02 -0.04 -0.04 0.00 -0.01 -0.01 0.00 -0.02 0.00 15 7 0.00 0.01 0.00 -0.08 -0.24 0.00 -0.08 -0.26 0.00 16 1 -0.00 0.02 0.00 -0.06 -0.20 0.03 -0.05 -0.21 0.04 17 1 -0.02 -0.01 0.00 -0.05 -0.21 0.00 -0.01 -0.18 0.01 18 7 0.00 0.01 0.00 -0.08 -0.24 0.00 0.08 0.26 -0.00 19 1 0.00 0.02 -0.00 -0.05 -0.20 -0.03 0.06 0.24 0.02 20 1 -0.02 -0.01 0.00 -0.05 -0.21 0.00 0.01 0.18 -0.01 21 1 -0.00 0.02 0.00 -0.06 -0.20 0.03 0.05 0.21 -0.04 22 1 0.00 0.02 -0.00 -0.05 -0.20 -0.03 -0.06 -0.24 -0.02 23 6 -0.00 -0.02 0.00 0.07 0.26 0.00 0.07 0.28 -0.01 24 1 -0.01 0.01 0.00 0.09 0.21 0.01 0.09 0.17 0.01 25 1 -0.02 -0.04 -0.00 0.06 0.26 -0.00 0.09 0.32 0.01 26 1 -0.01 0.01 -0.00 0.08 0.21 -0.01 0.11 0.21 0.01 27 6 -0.00 -0.02 0.00 0.07 0.26 0.00 -0.07 -0.28 0.01 28 1 -0.01 0.01 -0.00 0.08 0.21 -0.01 -0.11 -0.21 -0.01 29 1 -0.02 -0.04 -0.00 0.06 0.26 -0.00 -0.09 -0.32 -0.01 30 1 -0.01 0.01 0.00 0.09 0.21 0.01 -0.09 -0.17 -0.01 37 38 39 AG AU AU Frequencies -- 1061.9111 1064.8272 1070.1253 Red. masses -- 1.2090 1.1339 2.0013 Frc consts -- 0.8033 0.7575 1.3503 IR Inten -- 0.0000 128.1328 14.3656 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.00 0.00 0.00 0.01 0.15 0.06 -0.00 2 8 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.01 -0.01 3 6 -0.05 -0.01 0.00 -0.00 0.00 -0.01 -0.11 -0.05 0.01 4 1 0.02 0.01 -0.19 0.00 -0.00 -0.02 0.04 0.08 -0.46 5 1 0.07 -0.01 0.11 0.00 -0.00 -0.01 0.17 -0.01 0.37 6 1 0.08 0.04 0.09 0.00 0.00 -0.01 0.21 0.13 0.09 7 6 -0.05 -0.02 0.00 0.00 0.00 0.01 0.15 0.06 -0.00 8 8 -0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.03 -0.01 0.00 9 6 0.05 0.01 -0.00 -0.00 0.00 -0.01 -0.11 -0.05 0.01 10 1 -0.07 0.01 -0.11 0.00 -0.00 -0.01 0.17 -0.01 0.37 11 1 -0.02 -0.01 0.19 0.00 -0.00 -0.02 0.04 0.08 -0.46 12 1 -0.08 -0.04 -0.09 0.00 0.00 -0.01 0.21 0.13 0.09 13 8 0.01 -0.00 -0.00 0.00 -0.02 0.00 -0.03 -0.01 -0.01 14 8 0.00 0.00 0.00 -0.00 0.02 0.00 -0.03 -0.01 0.00 15 7 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 0.03 0.00 16 1 -0.11 -0.18 -0.14 -0.13 -0.19 -0.15 0.00 0.03 -0.00 17 1 0.00 -0.01 -0.09 0.00 0.00 -0.12 -0.01 0.01 0.00 18 7 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.03 0.00 19 1 -0.11 -0.18 0.14 0.13 0.20 -0.15 -0.00 0.02 0.01 20 1 -0.00 0.01 0.09 0.00 0.00 -0.12 -0.01 0.01 0.00 21 1 0.11 0.18 0.14 -0.13 -0.19 -0.15 0.00 0.03 -0.00 22 1 0.11 0.18 -0.14 0.13 0.20 -0.15 -0.00 0.02 0.01 23 6 0.00 0.01 0.06 -0.00 -0.00 0.07 -0.01 -0.03 -0.00 24 1 0.14 0.32 -0.10 0.16 0.33 -0.11 -0.02 -0.02 0.00 25 1 0.00 0.00 -0.17 0.00 -0.01 -0.19 -0.02 -0.06 0.00 26 1 -0.14 -0.31 -0.11 -0.15 -0.33 -0.12 -0.01 -0.00 0.00 27 6 -0.00 -0.01 -0.06 -0.00 -0.00 0.07 -0.01 -0.03 -0.00 28 1 0.14 0.31 0.11 -0.15 -0.33 -0.12 -0.01 -0.00 0.00 29 1 -0.00 -0.00 0.17 0.00 -0.01 -0.19 -0.02 -0.06 0.00 30 1 -0.14 -0.32 0.10 0.16 0.33 -0.11 -0.02 -0.02 0.00 40 41 42 AG AU AG Frequencies -- 1071.3518 1322.5340 1327.5953 Red. masses -- 1.7197 1.3667 1.3584 Frc consts -- 1.1629 1.4085 1.4106 IR Inten -- 0.0000 29.3349 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.06 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 2 8 -0.03 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 -0.09 -0.05 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 0.04 0.07 -0.38 0.00 0.01 0.00 0.00 -0.00 -0.01 5 1 0.14 -0.01 0.32 -0.01 0.00 0.00 -0.00 -0.00 -0.01 6 1 0.17 0.11 0.06 -0.00 0.00 -0.01 -0.00 0.00 -0.01 7 6 -0.12 -0.06 0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 8 8 -0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 0.09 0.05 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 -0.14 0.01 -0.32 -0.01 0.00 0.00 0.00 0.00 0.01 11 1 -0.04 -0.07 0.38 0.00 0.01 0.00 -0.00 0.00 0.01 12 1 -0.17 -0.11 -0.06 -0.00 0.00 -0.01 0.00 -0.00 0.01 13 8 0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 14 8 0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 15 7 -0.00 0.00 0.00 -0.08 0.00 -0.00 -0.08 0.00 -0.00 16 1 0.06 0.10 0.08 0.08 -0.13 0.10 0.07 -0.13 0.09 17 1 -0.00 -0.00 0.07 0.23 0.40 0.01 0.24 0.41 0.01 18 7 0.00 -0.00 -0.00 -0.08 0.00 -0.00 0.08 -0.00 0.00 19 1 0.07 0.10 -0.08 0.08 -0.13 -0.10 -0.07 0.13 0.08 20 1 0.00 0.00 -0.07 0.23 0.40 0.01 -0.24 -0.41 -0.01 21 1 -0.06 -0.10 -0.08 0.08 -0.13 0.10 -0.07 0.13 -0.09 22 1 -0.07 -0.10 0.08 0.08 -0.13 -0.10 0.07 -0.13 -0.08 23 6 0.00 -0.00 -0.04 0.09 -0.03 0.00 0.09 -0.03 0.00 24 1 -0.09 -0.19 0.06 -0.13 0.22 0.08 -0.12 0.21 0.08 25 1 -0.00 0.00 0.11 -0.07 -0.25 0.00 -0.07 -0.26 0.00 26 1 0.09 0.20 0.07 -0.12 0.22 -0.09 -0.12 0.21 -0.09 27 6 -0.00 0.00 0.04 0.09 -0.03 0.00 -0.09 0.03 -0.00 28 1 -0.09 -0.20 -0.07 -0.12 0.22 -0.09 0.12 -0.21 0.09 29 1 0.00 -0.00 -0.11 -0.07 -0.25 0.00 0.07 0.26 -0.00 30 1 0.09 0.19 -0.06 -0.13 0.22 0.08 0.12 -0.21 -0.08 43 44 45 AG AU AG Frequencies -- 1363.7162 1367.8361 1368.7809 Red. masses -- 1.2698 1.3244 1.3250 Frc consts -- 1.3914 1.4600 1.4626 IR Inten -- 0.0000 14.1633 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.00 -0.00 -0.05 -0.00 -0.00 -0.05 2 8 0.00 0.00 -0.00 0.01 -0.02 0.02 0.01 -0.02 0.02 3 6 -0.00 0.00 0.00 -0.01 0.00 -0.09 -0.01 0.00 -0.09 4 1 0.00 0.00 -0.01 -0.14 -0.05 0.37 -0.14 -0.06 0.38 5 1 -0.00 -0.00 -0.01 0.12 0.12 0.36 0.12 0.12 0.37 6 1 -0.00 0.00 -0.00 0.11 -0.12 0.34 0.11 -0.12 0.35 7 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.05 0.00 0.00 0.05 8 8 0.00 0.00 -0.00 -0.01 0.03 0.02 -0.01 0.03 0.02 9 6 0.00 -0.00 -0.00 -0.01 0.00 -0.09 0.01 -0.00 0.09 10 1 0.00 0.00 0.01 0.12 0.12 0.36 -0.12 -0.12 -0.37 11 1 -0.00 -0.00 0.01 -0.14 -0.05 0.37 0.14 0.06 -0.38 12 1 0.00 -0.00 0.00 0.11 -0.12 0.34 -0.11 0.12 -0.35 13 8 -0.00 -0.00 0.00 0.01 -0.02 0.02 -0.01 0.02 -0.02 14 8 -0.00 -0.00 0.00 -0.01 0.03 0.02 0.01 -0.03 -0.02 15 7 -0.00 -0.00 0.07 -0.00 0.00 -0.02 -0.00 0.00 0.00 16 1 -0.26 -0.27 -0.14 0.07 0.06 0.03 -0.00 -0.01 -0.01 17 1 0.01 0.01 -0.25 0.00 0.00 0.06 0.00 0.01 -0.01 18 7 0.00 0.00 -0.07 -0.00 0.00 -0.02 0.00 -0.00 -0.00 19 1 -0.26 -0.27 0.14 -0.07 -0.06 0.03 -0.01 0.00 -0.00 20 1 -0.01 -0.01 0.25 0.00 0.00 0.06 -0.00 -0.01 0.01 21 1 0.26 0.27 0.14 0.07 0.06 0.03 0.00 0.01 0.01 22 1 0.26 0.27 -0.14 -0.07 -0.06 0.03 0.01 -0.00 0.00 23 6 0.00 -0.00 -0.08 0.00 0.00 0.02 0.00 -0.00 -0.00 24 1 -0.14 -0.11 0.04 0.02 0.03 -0.01 -0.01 -0.00 0.01 25 1 -0.00 0.00 0.21 -0.00 -0.00 -0.04 -0.00 -0.01 0.01 26 1 0.14 0.12 0.05 -0.03 -0.03 -0.01 -0.00 0.00 -0.01 27 6 -0.00 0.00 0.08 0.00 0.00 0.02 -0.00 0.00 0.00 28 1 -0.14 -0.12 -0.05 -0.03 -0.03 -0.01 0.00 -0.00 0.01 29 1 0.00 -0.00 -0.21 -0.00 -0.00 -0.04 0.00 0.01 -0.01 30 1 0.14 0.11 -0.04 0.02 0.03 -0.01 0.01 0.00 -0.01 46 47 48 AU AU AG Frequencies -- 1371.8391 1455.0599 1456.3968 Red. masses -- 1.2864 1.5861 1.4448 Frc consts -- 1.4264 1.9785 1.8055 IR Inten -- 24.7654 517.0457 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.01 -0.02 0.12 -0.01 0.02 -0.10 2 8 0.00 -0.01 0.01 -0.02 0.05 -0.04 0.02 -0.05 0.04 3 6 -0.00 0.00 -0.02 -0.02 0.03 -0.03 0.02 -0.03 0.02 4 1 -0.03 -0.01 0.08 -0.04 -0.42 0.16 0.03 0.44 -0.13 5 1 0.02 0.03 0.08 0.44 -0.10 0.12 -0.43 0.10 -0.12 6 1 0.02 -0.03 0.08 -0.05 0.07 -0.18 0.07 -0.07 0.20 7 6 0.00 -0.00 -0.01 0.01 -0.02 0.12 0.01 -0.02 0.10 8 8 -0.00 0.01 0.01 0.01 -0.03 -0.03 -0.01 0.02 0.02 9 6 -0.00 0.00 -0.02 -0.02 0.03 -0.03 -0.02 0.03 -0.02 10 1 0.02 0.03 0.08 0.44 -0.10 0.12 0.43 -0.10 0.12 11 1 -0.03 -0.01 0.08 -0.04 -0.42 0.16 -0.03 -0.44 0.13 12 1 0.02 -0.03 0.08 -0.05 0.07 -0.18 -0.07 0.07 -0.20 13 8 0.00 -0.01 0.01 -0.02 0.05 -0.04 -0.02 0.05 -0.04 14 8 -0.00 0.01 0.01 0.01 -0.03 -0.03 0.01 -0.02 -0.02 15 7 -0.00 -0.00 0.07 -0.00 0.00 -0.00 -0.00 0.01 -0.00 16 1 -0.25 -0.26 -0.14 -0.03 -0.01 -0.01 -0.01 -0.03 -0.02 17 1 0.01 0.01 -0.23 0.01 0.02 -0.02 -0.01 -0.01 0.00 18 7 -0.00 -0.00 0.07 -0.00 0.00 -0.00 0.00 -0.01 0.00 19 1 0.25 0.26 -0.14 0.02 -0.01 0.02 -0.01 0.02 -0.02 20 1 0.01 0.01 -0.23 0.01 0.02 -0.02 0.01 0.01 -0.00 21 1 -0.25 -0.26 -0.14 -0.03 -0.01 -0.01 0.01 0.03 0.02 22 1 0.25 0.26 -0.14 0.02 -0.01 0.02 0.01 -0.02 0.02 23 6 0.00 -0.00 -0.07 0.01 0.01 -0.00 0.01 0.01 0.00 24 1 -0.12 -0.15 0.04 -0.03 -0.03 0.03 -0.01 -0.05 0.02 25 1 -0.01 -0.00 0.17 -0.04 -0.05 0.02 -0.02 -0.03 -0.03 26 1 0.12 0.15 0.04 -0.01 -0.07 -0.03 -0.03 -0.02 -0.03 27 6 0.00 -0.00 -0.07 0.01 0.01 -0.00 -0.01 -0.01 -0.00 28 1 0.12 0.15 0.04 -0.01 -0.07 -0.03 0.03 0.02 0.03 29 1 -0.01 -0.00 0.17 -0.04 -0.05 0.02 0.02 0.03 0.03 30 1 -0.12 -0.15 0.04 -0.03 -0.03 0.03 0.01 0.05 -0.02 49 50 51 AU AG AU Frequencies -- 1467.1414 1470.0046 1473.1122 Red. masses -- 1.3140 1.2242 1.2426 Frc consts -- 1.6664 1.5586 1.5887 IR Inten -- 192.8868 0.0000 186.8298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.06 -0.01 0.01 0.04 -0.01 0.00 0.07 2 8 -0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.02 -0.01 3 6 -0.00 -0.01 -0.02 -0.00 -0.02 -0.02 -0.02 -0.03 -0.03 4 1 -0.05 0.11 0.09 -0.05 0.19 0.07 -0.11 0.37 0.17 5 1 0.01 -0.01 -0.03 -0.07 0.00 -0.05 -0.04 -0.07 -0.18 6 1 0.13 0.05 0.04 0.15 0.04 0.09 0.38 0.17 0.13 7 6 -0.02 0.02 0.06 0.01 -0.01 -0.04 -0.01 0.00 0.07 8 8 0.01 -0.03 -0.02 0.01 -0.02 -0.01 0.01 -0.03 -0.02 9 6 -0.00 -0.01 -0.02 0.00 0.02 0.02 -0.02 -0.03 -0.03 10 1 0.01 -0.01 -0.03 0.07 -0.00 0.05 -0.04 -0.07 -0.18 11 1 -0.05 0.11 0.09 0.05 -0.19 -0.07 -0.11 0.37 0.17 12 1 0.13 0.05 0.04 -0.15 -0.04 -0.09 0.38 0.17 0.13 13 8 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.02 -0.01 14 8 0.01 -0.03 -0.02 -0.01 0.02 0.01 0.01 -0.03 -0.02 15 7 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 16 1 -0.00 0.04 0.06 -0.03 0.02 0.02 -0.01 -0.01 -0.01 17 1 -0.01 -0.03 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.01 18 7 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 19 1 0.03 0.04 -0.06 0.01 -0.03 0.02 0.01 -0.02 0.02 20 1 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.01 21 1 -0.00 0.04 0.06 0.03 -0.02 -0.02 -0.01 -0.01 -0.01 22 1 0.03 0.04 -0.06 -0.01 0.03 -0.02 0.01 -0.02 0.02 23 6 -0.04 -0.07 0.00 -0.03 -0.07 0.00 0.01 0.03 -0.00 24 1 0.10 0.34 -0.17 0.10 0.31 -0.16 -0.05 -0.13 0.08 25 1 0.21 0.28 0.00 0.21 0.27 -0.03 -0.09 -0.12 0.02 26 1 0.09 0.34 0.17 0.07 0.36 0.16 -0.03 -0.17 -0.07 27 6 -0.04 -0.07 0.00 0.03 0.07 -0.00 0.01 0.03 -0.00 28 1 0.09 0.34 0.17 -0.07 -0.36 -0.16 -0.03 -0.17 -0.07 29 1 0.21 0.28 0.00 -0.21 -0.27 0.03 -0.09 -0.12 0.02 30 1 0.10 0.34 -0.17 -0.10 -0.31 0.16 -0.05 -0.13 0.08 52 53 54 AG AU AG Frequencies -- 1473.2813 1483.8870 1485.1034 Red. masses -- 1.3053 1.4847 1.6828 Frc consts -- 1.6693 1.9261 2.1867 IR Inten -- 0.0000 367.9811 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.08 0.01 0.02 0.11 0.01 0.02 0.13 2 8 -0.01 0.02 -0.02 -0.02 0.03 -0.03 -0.02 0.03 -0.03 3 6 -0.02 -0.03 -0.03 0.04 0.00 -0.05 0.03 0.00 -0.05 4 1 -0.12 0.30 0.21 0.05 0.06 -0.16 0.05 0.04 -0.15 5 1 0.06 -0.10 -0.17 -0.35 0.25 0.20 -0.33 0.25 0.21 6 1 0.39 0.21 0.07 -0.25 -0.32 0.21 -0.24 -0.32 0.20 7 6 0.02 -0.01 -0.08 0.01 0.02 0.11 -0.01 -0.02 -0.13 8 8 0.02 -0.03 -0.03 0.02 -0.04 -0.03 0.02 -0.05 -0.04 9 6 0.02 0.03 0.03 0.04 0.00 -0.05 -0.03 -0.00 0.05 10 1 -0.06 0.10 0.17 -0.35 0.25 0.20 0.33 -0.25 -0.21 11 1 0.12 -0.30 -0.21 0.05 0.06 -0.16 -0.05 -0.04 0.15 12 1 -0.39 -0.21 -0.07 -0.25 -0.32 0.21 0.24 0.32 -0.20 13 8 0.01 -0.02 0.02 -0.02 0.03 -0.03 0.02 -0.03 0.03 14 8 -0.02 0.03 0.03 0.02 -0.04 -0.03 -0.02 0.05 0.04 15 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 16 1 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.02 0.03 17 1 0.01 0.01 -0.00 -0.01 -0.01 -0.02 0.02 0.02 -0.00 18 7 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 19 1 -0.02 -0.01 0.00 0.02 -0.01 0.00 -0.02 -0.04 0.02 20 1 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 -0.02 -0.02 0.00 21 1 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.02 -0.03 22 1 0.02 0.01 -0.00 0.02 -0.01 0.00 0.02 0.04 -0.02 23 6 0.01 0.04 0.00 0.00 0.01 -0.00 0.00 0.02 0.00 24 1 -0.02 -0.18 0.07 -0.02 -0.01 0.02 0.04 -0.11 0.01 25 1 -0.11 -0.14 -0.03 -0.03 -0.04 0.04 -0.06 -0.08 -0.06 26 1 -0.03 -0.15 -0.07 0.01 -0.08 -0.02 -0.01 -0.03 -0.02 27 6 -0.01 -0.04 -0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.00 28 1 0.03 0.15 0.07 0.01 -0.08 -0.02 0.01 0.03 0.02 29 1 0.11 0.14 0.03 -0.03 -0.04 0.04 0.06 0.08 0.06 30 1 0.02 0.18 -0.07 -0.02 -0.01 0.02 -0.04 0.11 -0.01 55 56 57 AU AG AG Frequencies -- 1496.8444 1498.7459 1507.7291 Red. masses -- 1.0406 1.0560 1.0450 Frc consts -- 1.3737 1.3976 1.3996 IR Inten -- 5.4139 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.01 -0.02 0.01 -0.00 0.00 -0.01 2 8 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 4 1 0.00 -0.00 0.00 -0.00 0.06 -0.01 0.00 -0.01 0.00 5 1 0.01 -0.01 -0.01 -0.05 0.02 -0.01 0.01 -0.01 -0.00 6 1 0.01 0.01 -0.01 0.02 -0.02 0.05 0.00 0.01 -0.01 7 6 -0.00 -0.00 -0.01 -0.01 0.02 -0.01 0.00 -0.00 0.01 8 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 10 1 0.01 -0.01 -0.01 0.05 -0.02 0.01 -0.01 0.01 0.00 11 1 0.00 -0.00 0.00 0.00 -0.06 0.01 -0.00 0.01 -0.00 12 1 0.01 0.01 -0.01 -0.02 0.02 -0.05 -0.00 -0.01 0.01 13 8 0.00 -0.00 0.00 0.01 -0.01 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 7 0.00 -0.00 -0.02 -0.00 -0.00 -0.02 -0.02 0.00 0.00 16 1 0.05 0.02 0.00 0.08 0.05 0.02 0.03 -0.00 0.05 17 1 -0.00 -0.00 0.05 0.00 0.00 0.06 0.02 0.06 -0.00 18 7 0.00 -0.00 -0.02 0.00 0.00 0.02 0.02 -0.00 -0.00 19 1 -0.05 -0.02 0.00 0.07 0.04 -0.01 -0.04 -0.01 0.05 20 1 -0.00 -0.00 0.05 -0.00 -0.00 -0.06 -0.02 -0.06 0.00 21 1 0.05 0.02 0.00 -0.08 -0.05 -0.02 -0.03 0.00 -0.05 22 1 -0.05 -0.02 0.00 -0.07 -0.04 0.01 0.04 0.01 -0.05 23 6 -0.00 -0.00 -0.03 -0.00 -0.00 -0.03 -0.02 0.02 0.00 24 1 -0.18 0.32 0.02 -0.15 0.32 0.01 0.36 -0.01 -0.23 25 1 -0.01 0.01 0.48 -0.02 -0.00 0.46 -0.22 -0.29 -0.02 26 1 0.19 -0.30 0.05 0.20 -0.30 0.06 0.34 0.02 0.24 27 6 -0.00 -0.00 -0.03 0.00 0.00 0.03 0.02 -0.02 -0.00 28 1 0.19 -0.30 0.05 -0.20 0.30 -0.06 -0.34 -0.02 -0.24 29 1 -0.01 0.01 0.48 0.02 0.00 -0.46 0.22 0.29 0.02 30 1 -0.18 0.32 0.02 0.15 -0.32 -0.01 -0.36 0.01 0.23 58 59 60 AU AG AU Frequencies -- 1509.6005 1615.2044 1630.3934 Red. masses -- 1.0342 6.0258 2.5959 Frc consts -- 1.3886 9.2624 4.0656 IR Inten -- 26.6174 0.0000 847.7170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.16 0.37 -0.02 -0.09 0.21 -0.01 2 8 0.00 0.00 0.00 0.05 -0.14 0.06 0.03 -0.08 0.04 3 6 -0.00 -0.00 0.00 0.01 -0.02 0.01 0.01 -0.01 0.00 4 1 -0.00 0.00 0.00 -0.00 -0.16 0.07 -0.00 -0.08 0.04 5 1 0.00 -0.00 -0.00 0.14 -0.01 0.16 0.07 -0.00 0.08 6 1 0.00 0.00 -0.00 -0.09 0.05 -0.25 -0.05 0.03 -0.14 7 6 -0.00 -0.00 0.00 0.16 -0.37 0.02 -0.09 0.21 -0.01 8 8 0.00 0.00 -0.00 0.05 -0.12 -0.05 0.03 -0.07 -0.03 9 6 -0.00 -0.00 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.00 10 1 0.00 -0.00 -0.00 -0.14 0.01 -0.16 0.07 -0.00 0.08 11 1 -0.00 0.00 0.00 0.00 0.16 -0.07 -0.00 -0.08 0.04 12 1 0.00 0.00 -0.00 0.09 -0.05 0.25 -0.05 0.03 -0.14 13 8 0.00 0.00 0.00 -0.05 0.14 -0.06 0.03 -0.08 0.04 14 8 0.00 0.00 -0.00 -0.05 0.12 0.05 0.03 -0.07 -0.03 15 7 -0.02 0.00 -0.00 0.00 0.00 -0.06 -0.00 -0.00 -0.00 16 1 0.00 -0.01 0.02 -0.06 -0.10 0.14 0.24 0.10 0.30 17 1 0.04 0.08 0.00 -0.01 -0.01 0.10 -0.10 -0.14 0.02 18 7 -0.02 0.00 -0.00 -0.00 -0.00 0.06 -0.00 -0.00 -0.00 19 1 0.00 -0.01 -0.01 -0.06 -0.08 -0.13 0.23 0.13 -0.30 20 1 0.04 0.08 0.00 0.01 0.01 -0.10 -0.10 -0.14 0.02 21 1 0.00 -0.01 0.02 0.06 0.10 -0.14 0.24 0.10 0.30 22 1 0.00 -0.01 -0.01 0.06 0.08 0.13 0.23 0.13 -0.30 23 6 -0.02 0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.03 -0.00 24 1 0.35 -0.01 -0.22 -0.05 0.14 -0.00 -0.01 -0.13 0.04 25 1 -0.23 -0.30 -0.01 -0.00 0.00 0.16 -0.06 -0.03 -0.00 26 1 0.34 -0.00 0.24 0.05 -0.14 0.00 -0.01 -0.12 -0.04 27 6 -0.02 0.02 -0.00 -0.00 0.00 0.00 -0.01 0.03 -0.00 28 1 0.34 -0.00 0.24 -0.05 0.14 -0.00 -0.01 -0.12 -0.04 29 1 -0.23 -0.30 -0.01 0.00 -0.00 -0.16 -0.06 -0.03 -0.00 30 1 0.35 -0.01 -0.22 0.05 -0.14 0.00 -0.01 -0.13 0.04 61 62 63 AU AG AU Frequencies -- 1653.9371 1662.2102 1711.9287 Red. masses -- 1.1459 1.1219 1.3359 Frc consts -- 1.8469 1.8263 2.3067 IR Inten -- 52.0559 0.0000 472.9703 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.00 -0.00 0.00 -0.02 0.04 -0.09 0.00 2 8 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.02 0.03 -0.02 3 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 4 1 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 5 1 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.02 -0.00 -0.03 6 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.02 -0.01 0.04 7 6 0.01 -0.02 -0.00 0.00 -0.00 0.02 0.04 -0.09 0.00 8 8 -0.01 0.00 0.01 -0.00 -0.00 0.01 -0.02 0.03 0.01 9 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 10 1 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.02 -0.00 -0.03 11 1 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 12 1 0.00 -0.00 0.01 0.00 -0.00 0.00 0.02 -0.01 0.04 13 8 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.02 0.03 -0.02 14 8 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.02 0.03 0.01 15 7 -0.00 -0.07 0.00 -0.01 -0.06 -0.00 -0.03 0.01 -0.00 16 1 -0.05 0.45 0.10 0.06 0.45 0.18 0.42 -0.07 0.26 17 1 0.20 0.20 -0.01 0.14 0.14 -0.01 -0.14 -0.16 0.09 18 7 -0.00 -0.07 0.00 0.01 0.06 0.00 -0.03 0.01 -0.00 19 1 -0.04 0.42 -0.10 -0.07 -0.42 0.18 0.33 0.10 -0.25 20 1 0.20 0.20 -0.01 -0.14 -0.14 0.01 -0.14 -0.16 0.09 21 1 -0.05 0.45 0.10 -0.06 -0.45 -0.18 0.42 -0.07 0.26 22 1 -0.04 0.42 -0.10 0.07 0.42 -0.18 0.33 0.10 -0.25 23 6 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 24 1 -0.01 -0.04 0.02 -0.03 -0.04 0.02 -0.00 -0.03 -0.00 25 1 -0.01 0.01 0.00 0.01 0.03 0.00 -0.00 0.01 -0.00 26 1 -0.01 -0.04 -0.02 -0.03 -0.04 -0.02 -0.00 -0.00 0.00 27 6 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 28 1 -0.01 -0.04 -0.02 0.03 0.04 0.02 -0.00 -0.00 0.00 29 1 -0.01 0.01 0.00 -0.01 -0.03 -0.00 -0.00 0.01 -0.00 30 1 -0.01 -0.04 0.02 0.03 0.04 -0.02 -0.00 -0.03 -0.00 64 65 66 AG AG AU Frequencies -- 1713.2198 1726.7532 1734.1963 Red. masses -- 1.0239 1.0359 1.0323 Frc consts -- 1.7706 1.8198 1.8292 IR Inten -- 0.0000 0.0000 52.5294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 2 8 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -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 -0.01 7 6 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 9 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 13 8 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 14 8 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 15 7 0.01 -0.01 0.01 0.02 -0.02 -0.00 0.01 -0.00 -0.02 16 1 -0.33 0.36 -0.11 -0.26 -0.05 -0.23 0.13 -0.35 -0.02 17 1 0.07 0.08 -0.35 0.17 0.19 0.15 0.03 0.04 0.37 18 7 -0.01 0.01 -0.01 -0.02 0.02 0.00 0.01 -0.00 -0.02 19 1 -0.05 0.31 -0.09 0.43 -0.22 -0.23 -0.27 0.37 0.07 20 1 -0.07 -0.08 0.35 -0.17 -0.19 -0.15 0.03 0.04 0.37 21 1 0.33 -0.36 0.11 0.26 0.05 0.23 0.13 -0.35 -0.02 22 1 0.05 -0.31 0.09 -0.43 0.22 0.23 -0.27 0.37 0.07 23 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 -0.00 -0.01 24 1 0.02 0.05 -0.00 0.02 -0.01 -0.01 -0.01 -0.04 -0.00 25 1 -0.01 -0.02 0.01 -0.03 -0.05 -0.00 0.00 -0.00 -0.02 26 1 0.00 -0.05 0.01 0.03 0.02 0.01 0.01 0.05 -0.00 27 6 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.01 28 1 -0.00 0.05 -0.01 -0.03 -0.02 -0.01 0.01 0.05 -0.00 29 1 0.01 0.02 -0.01 0.03 0.05 0.00 0.00 -0.00 -0.02 30 1 -0.02 -0.05 0.00 -0.02 0.01 0.01 -0.01 -0.04 -0.00 67 68 69 AG AU AU Frequencies -- 2574.2575 2653.6760 2683.9599 Red. masses -- 1.1720 1.1218 1.0815 Frc consts -- 4.5758 4.6543 4.5902 IR Inten -- 0.0000 5622.7779 2543.3717 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.00 2 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 7 6 -0.01 0.03 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.00 8 8 -0.01 0.01 0.01 -0.00 0.00 0.01 0.00 -0.01 -0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 13 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 14 8 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.00 15 7 0.00 0.00 -0.07 0.02 0.01 -0.06 -0.04 -0.02 -0.02 16 1 -0.29 -0.12 0.44 -0.36 -0.13 0.52 0.18 0.07 -0.22 17 1 0.00 -0.00 0.01 0.01 -0.01 0.00 -0.03 0.03 0.00 18 7 -0.00 -0.00 0.07 0.02 0.01 -0.06 -0.04 -0.02 -0.02 19 1 -0.23 -0.10 -0.37 0.14 0.05 0.24 0.36 0.14 0.51 20 1 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.00 21 1 0.29 0.12 -0.44 -0.36 -0.13 0.52 0.18 0.07 -0.22 22 1 0.23 0.10 0.37 0.14 0.05 0.24 0.36 0.14 0.51 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 1 0.00 0.01 -0.01 0.00 0.01 0.01 -0.01 0.02 -0.02 25 1 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.00 26 1 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 0.01 0.02 27 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 28 1 -0.00 0.01 0.01 0.00 -0.02 -0.01 -0.01 0.01 0.02 29 1 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 -0.00 0.00 30 1 -0.00 -0.01 0.01 0.00 0.01 0.01 -0.01 0.02 -0.02 70 71 72 AG AU AG Frequencies -- 2706.0206 3057.8921 3057.8989 Red. masses -- 1.0617 1.0363 1.0363 Frc consts -- 4.5806 5.7095 5.7095 IR Inten -- 0.0000 14.5276 0.0000 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 0.00 -0.03 -0.01 0.00 -0.03 4 1 -0.00 -0.00 0.00 0.46 0.04 0.14 0.46 0.04 0.14 5 1 0.00 0.00 0.00 -0.14 -0.34 0.12 -0.14 -0.34 0.12 6 1 0.00 -0.00 0.00 -0.18 0.26 0.12 -0.18 0.26 0.12 7 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 0.00 0.00 -0.00 -0.01 0.00 -0.03 0.01 -0.00 0.03 10 1 -0.00 -0.00 -0.00 -0.14 -0.34 0.12 0.14 0.34 -0.12 11 1 0.00 0.00 -0.00 0.46 0.04 0.14 -0.46 -0.04 -0.14 12 1 -0.00 0.00 -0.00 -0.18 0.26 0.12 0.18 -0.26 -0.12 13 8 -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 7 0.04 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 -0.26 -0.09 0.36 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 1 0.03 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 18 7 -0.04 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.30 0.11 0.43 0.00 0.00 0.01 0.00 0.00 0.00 20 1 -0.03 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 1 0.26 0.09 -0.36 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 -0.30 -0.11 -0.43 0.00 0.00 0.01 -0.00 -0.00 -0.00 23 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 1 0.01 -0.01 0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 25 1 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 1 0.01 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 1 -0.01 0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 29 1 0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 -0.01 0.01 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 73 74 75 AU AG AG Frequencies -- 3090.5338 3090.8745 3132.6010 Red. masses -- 1.0333 1.0334 1.0993 Frc consts -- 5.8152 5.8166 6.3558 IR Inten -- 17.0049 0.0000 0.0000 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 -0.06 -0.03 0.01 4 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.46 0.04 0.15 5 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.16 0.42 -0.16 6 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.08 -0.13 -0.06 7 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.06 0.03 -0.01 10 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.16 -0.42 0.16 11 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.46 -0.04 -0.15 12 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.08 0.13 0.06 13 8 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 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 1 0.01 0.00 -0.02 0.01 0.00 -0.02 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 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 19 1 0.01 0.00 0.02 -0.01 -0.00 -0.02 -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 0.01 0.00 -0.02 -0.01 -0.00 0.02 -0.00 -0.00 0.00 22 1 0.01 0.00 0.02 0.01 0.00 0.02 0.00 0.00 0.00 23 6 -0.02 -0.03 0.00 -0.02 -0.03 0.00 -0.00 0.00 0.00 24 1 0.23 0.08 0.37 0.23 0.08 0.37 -0.00 -0.00 -0.00 25 1 -0.27 0.19 -0.01 -0.27 0.19 -0.01 0.00 -0.00 0.00 26 1 0.25 0.08 -0.36 0.25 0.08 -0.36 0.00 0.00 -0.00 27 6 -0.02 -0.03 0.00 0.02 0.03 -0.00 0.00 -0.00 -0.00 28 1 0.25 0.08 -0.36 -0.25 -0.08 0.36 -0.00 -0.00 0.00 29 1 -0.27 0.19 -0.01 0.27 -0.19 0.01 -0.00 0.00 -0.00 30 1 0.23 0.08 0.37 -0.23 -0.08 -0.37 0.00 0.00 0.00 76 77 78 AU AG AU Frequencies -- 3132.6136 3164.3121 3164.3260 Red. masses -- 1.0993 1.1052 1.1052 Frc consts -- 6.3558 6.5200 6.5200 IR Inten -- 36.1756 0.0000 45.0630 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 -0.06 -0.03 0.01 0.03 -0.06 -0.01 0.03 -0.06 -0.01 4 1 0.46 0.04 0.15 -0.13 -0.02 -0.04 -0.13 -0.02 -0.04 5 1 0.16 0.42 -0.16 0.13 0.30 -0.12 0.13 0.30 -0.12 6 1 0.08 -0.13 -0.06 -0.32 0.45 0.22 -0.32 0.45 0.22 7 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 6 -0.06 -0.03 0.01 -0.03 0.06 0.01 0.03 -0.06 -0.01 10 1 0.16 0.42 -0.16 -0.13 -0.30 0.12 0.13 0.30 -0.12 11 1 0.46 0.04 0.15 0.13 0.02 0.04 -0.13 -0.02 -0.04 12 1 0.08 -0.13 -0.06 0.32 -0.45 -0.22 -0.32 0.45 0.22 13 8 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 7 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 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 -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 6 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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 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 29 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 AG AU AU Frequencies -- 3178.0168 3178.0569 3196.8825 Red. masses -- 1.1077 1.1077 1.1049 Frc consts -- 6.5917 6.5919 6.6530 IR Inten -- 0.0000 25.3963 14.5752 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 -0.00 0.00 0.00 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 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 8 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 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 17 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 18 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 19 1 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 21 1 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 22 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 6 0.00 -0.00 -0.07 0.00 -0.00 -0.07 -0.06 0.02 -0.00 24 1 0.26 0.09 0.41 0.26 0.09 0.41 0.12 0.05 0.20 25 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.51 -0.36 0.02 26 1 -0.28 -0.09 0.40 -0.28 -0.09 0.40 0.11 0.04 -0.18 27 6 -0.00 0.00 0.07 0.00 -0.00 -0.07 -0.06 0.02 -0.00 28 1 0.28 0.09 -0.40 -0.28 -0.09 0.40 0.11 0.04 -0.18 29 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.51 -0.36 0.02 30 1 -0.26 -0.09 -0.41 0.26 0.09 0.41 0.12 0.05 0.20 82 83 84 AG AU AG Frequencies -- 3197.0817 3564.2446 3564.5026 Red. masses -- 1.1049 1.0737 1.0738 Frc consts -- 6.6539 8.0368 8.0386 IR Inten -- 0.0000 94.9604 0.0000 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 -0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 8 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 7 0.00 -0.00 0.00 -0.04 0.03 -0.00 -0.04 0.03 -0.00 16 1 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.01 17 1 -0.02 0.01 -0.00 0.56 -0.42 0.01 0.56 -0.42 0.01 18 7 -0.00 0.00 -0.00 -0.04 0.03 -0.00 0.04 -0.03 0.00 19 1 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 20 1 0.02 -0.01 0.00 0.56 -0.42 0.01 -0.56 0.42 -0.01 21 1 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.01 22 1 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 23 6 -0.06 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 1 0.12 0.05 0.20 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.51 -0.36 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 26 1 0.11 0.04 -0.18 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 0.06 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 -0.11 -0.04 0.18 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 1 -0.51 0.36 -0.02 0.01 -0.01 0.00 -0.01 0.01 -0.00 30 1 -0.12 -0.05 -0.20 0.00 0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 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 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 7 and mass 14.00307 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 7 and mass 14.00307 Atom 19 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 182.12666 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1279.526084487.709604976.60483 X -0.00130 0.99908 0.04277 Y 0.00035 -0.04277 0.99908 Z 1.00000 0.00131 -0.00029 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06769 0.01930 0.01740 Rotational constants (GHZ): 1.41048 0.40215 0.36265 Zero-point vibrational energy 684215.2 (Joules/Mol) 163.53135 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.38 51.95 55.51 75.14 83.70 (Kelvin) 90.36 96.65 118.83 133.69 140.22 173.75 174.60 198.70 222.91 241.64 267.30 333.09 359.33 378.77 486.00 682.38 692.04 839.31 855.63 902.13 906.78 962.49 971.38 1353.59 1357.23 1434.33 1449.69 1482.65 1483.84 1521.02 1523.06 1527.85 1532.05 1539.67 1541.44 1902.83 1910.11 1962.08 1968.01 1969.37 1973.77 2093.51 2095.43 2110.89 2115.01 2119.48 2119.72 2134.98 2136.73 2153.63 2156.36 2169.29 2171.98 2323.92 2345.77 2379.65 2391.55 2463.08 2464.94 2484.41 2495.12 3703.78 3818.05 3861.62 3893.36 4399.62 4399.63 4446.59 4447.08 4507.11 4507.13 4552.74 4552.76 4572.46 4572.52 4599.60 4599.89 5128.15 5128.52 Zero-point correction= 0.260604 (Hartree/Particle) Thermal correction to Energy= 0.279173 Thermal correction to Enthalpy= 0.280117 Thermal correction to Gibbs Free Energy= 0.210405 Sum of electronic and zero-point Energies= -649.687363 Sum of electronic and thermal Energies= -649.668794 Sum of electronic and thermal Enthalpies= -649.667849 Sum of electronic and thermal Free Energies= -649.737562 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 175.184 58.633 146.723 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.505 Rotational 0.889 2.981 31.725 Vibrational 173.406 52.671 73.493 Vibration 1 0.593 1.984 5.913 Vibration 2 0.594 1.982 5.462 Vibration 3 0.594 1.981 5.331 Vibration 4 0.596 1.977 4.731 Vibration 5 0.596 1.974 4.518 Vibration 6 0.597 1.972 4.367 Vibration 7 0.598 1.970 4.234 Vibration 8 0.600 1.961 3.828 Vibration 9 0.602 1.954 3.598 Vibration 10 0.603 1.951 3.505 Vibration 11 0.609 1.932 3.088 Vibration 12 0.609 1.931 3.079 Vibration 13 0.614 1.915 2.830 Vibration 14 0.620 1.897 2.611 Vibration 15 0.625 1.882 2.458 Vibration 16 0.632 1.859 2.269 Vibration 17 0.653 1.793 1.867 Vibration 18 0.663 1.763 1.732 Vibration 19 0.670 1.740 1.640 Vibration 20 0.718 1.600 1.223 Vibration 21 0.831 1.307 0.726 Vibration 22 0.837 1.292 0.707 Vibration 23 0.940 1.067 0.479 Vibration 24 0.952 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.166226D-96 -96.779300 -222.842574 Total V=0 0.123033D+24 23.090021 53.166738 Vib (Bot) 0.899159-111 -111.046163 -255.693241 Vib (Bot) 1 0.719933D+01 0.857292 1.973987 Vib (Bot) 2 0.573148D+01 0.758267 1.745973 Vib (Bot) 3 0.536357D+01 0.729454 1.679630 Vib (Bot) 4 0.395728D+01 0.597397 1.375558 Vib (Bot) 5 0.355028D+01 0.550263 1.267027 Vib (Bot) 6 0.328707D+01 0.516809 1.189997 Vib (Bot) 7 0.307123D+01 0.487312 1.122077 Vib (Bot) 8 0.249257D+01 0.396647 0.913313 Vib (Bot) 9 0.221151D+01 0.344689 0.793677 Vib (Bot) 10 0.210684D+01 0.323631 0.745188 Vib (Bot) 11 0.169191D+01 0.228377 0.525858 Vib (Bot) 12 0.168348D+01 0.226207 0.520861 Vib (Bot) 13 0.147307D+01 0.168222 0.387345 Vib (Bot) 14 0.130689D+01 0.116240 0.267653 Vib (Bot) 15 0.120073D+01 0.079446 0.182931 Vib (Bot) 16 0.107891D+01 0.032985 0.075950 Vib (Bot) 17 0.850207D+00 -0.070476 -0.162276 Vib (Bot) 18 0.781582D+00 -0.107026 -0.246435 Vib (Bot) 19 0.736606D+00 -0.132765 -0.305703 Vib (Bot) 20 0.550472D+00 -0.259265 -0.596979 Vib (Bot) 21 0.354356D+00 -0.450560 -1.037453 Vib (Bot) 22 0.347417D+00 -0.459149 -1.057229 Vib (Bot) 23 0.260344D+00 -0.584453 -1.345752 Vib (Bot) 24 0.252455D+00 -0.597815 -1.376521 Vib (V=0) 0.665515D+09 8.823158 20.316071 Vib (V=0) 1 0.771667D+01 0.887430 2.043383 Vib (V=0) 2 0.625325D+01 0.796106 1.833101 Vib (V=0) 3 0.588682D+01 0.769881 1.772717 Vib (V=0) 4 0.448874D+01 0.652125 1.501573 Vib (V=0) 5 0.408532D+01 0.611226 1.407399 Vib (V=0) 6 0.382488D+01 0.582618 1.341528 Vib (V=0) 7 0.361166D+01 0.557707 1.284168 Vib (V=0) 8 0.304222D+01 0.483191 1.112588 Vib (V=0) 9 0.276733D+01 0.442061 1.017883 Vib (V=0) 10 0.266536D+01 0.425755 0.980338 Vib (V=0) 11 0.226424D+01 0.354923 0.817241 Vib (V=0) 12 0.225616D+01 0.353370 0.813664 Vib (V=0) 13 0.205561D+01 0.312941 0.720572 Vib (V=0) 14 0.189927D+01 0.278588 0.641472 Vib (V=0) 15 0.180068D+01 0.255435 0.588162 Vib (V=0) 16 0.168914D+01 0.227665 0.524217 Vib (V=0) 17 0.148633D+01 0.172116 0.396311 Vib (V=0) 18 0.142783D+01 0.154677 0.356156 Vib (V=0) 19 0.139027D+01 0.143100 0.329501 Vib (V=0) 20 0.124365D+01 0.094699 0.218053 Vib (V=0) 21 0.111284D+01 0.046431 0.106912 Vib (V=0) 22 0.110885D+01 0.044873 0.103324 Vib (V=0) 23 0.106372D+01 0.026827 0.061771 Vib (V=0) 24 0.106012D+01 0.025355 0.058382 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.966082D+08 7.985014 18.386175 Rotational 0.191359D+07 6.281849 14.464492 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000220 0.000002450 0.000000013 2 8 -0.000000258 0.000001992 -0.000000977 3 6 0.000000191 0.000003968 -0.000000973 4 1 0.000001516 0.000001854 0.000000319 5 1 -0.000000119 0.000000307 0.000000684 6 1 -0.000000490 0.000002442 -0.000000004 7 6 -0.000000220 -0.000002450 -0.000000013 8 8 0.000000839 0.000002429 0.000000946 9 6 -0.000000191 -0.000003968 0.000000973 10 1 0.000000119 -0.000000307 -0.000000684 11 1 -0.000001516 -0.000001854 -0.000000319 12 1 0.000000490 -0.000002442 0.000000004 13 8 0.000000258 -0.000001992 0.000000977 14 8 -0.000000839 -0.000002429 -0.000000946 15 7 0.000000280 0.000000863 0.000000302 16 1 0.000000190 0.000000489 0.000000236 17 1 0.000000209 0.000000464 0.000000297 18 7 -0.000000280 -0.000000863 -0.000000302 19 1 -0.000000079 0.000000108 -0.000000200 20 1 -0.000000209 -0.000000464 -0.000000297 21 1 -0.000000190 -0.000000489 -0.000000236 22 1 0.000000079 -0.000000108 0.000000200 23 6 -0.000000384 0.000000950 -0.000000936 24 1 -0.000000161 0.000000805 -0.000000468 25 1 -0.000000232 0.000000241 -0.000000548 26 1 -0.000000220 0.000000206 -0.000000474 27 6 0.000000384 -0.000000950 0.000000936 28 1 0.000000220 -0.000000206 0.000000474 29 1 0.000000232 -0.000000241 0.000000548 30 1 0.000000161 -0.000000805 0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003968 RMS 0.000001086 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 --- 0.00005 0.00005 0.00013 0.00037 0.00037 Eigenvalues --- 0.00051 0.00052 0.00149 0.00150 0.00158 Eigenvalues --- 0.00232 0.00288 0.00297 0.00319 0.00439 Eigenvalues --- 0.00546 0.00731 0.01057 0.01472 0.01483 Eigenvalues --- 0.01703 0.01905 0.03902 0.04029 0.04070 Eigenvalues --- 0.04197 0.04368 0.04976 0.05282 0.05616 Eigenvalues --- 0.07969 0.08052 0.08220 0.09113 0.09355 Eigenvalues --- 0.09412 0.09437 0.09537 0.09550 0.09677 Eigenvalues --- 0.10372 0.10453 0.11954 0.12032 0.12136 Eigenvalues --- 0.12478 0.13404 0.13981 0.14433 0.14660 Eigenvalues --- 0.17032 0.17398 0.18085 0.18460 0.23050 Eigenvalues --- 0.23326 0.27212 0.27386 0.32444 0.32722 Eigenvalues --- 0.39756 0.40123 0.48911 0.49513 0.65228 Eigenvalues --- 0.65545 0.70813 0.71859 0.75581 0.77151 Eigenvalues --- 0.77891 0.80456 0.83227 0.84602 0.86365 Eigenvalues --- 0.88077 0.91430 0.92220 1.05780 1.07076 Eigenvalues --- 1.11471 1.11985 1.35438 1.36930 Angle between quadratic step and forces= 89.23 degrees. ClnCor: largest displacement from symmetrization is 1.73D-10 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000001 0.000001 0.000005 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.03451 0.00000 0.00000 0.00004 0.00005 0.03455 Y1 -0.00777 0.00000 0.00000 0.00004 0.00006 -0.00771 Z1 -5.44444 0.00000 0.00000 -0.00000 -0.00000 -5.44445 X2 0.87065 -0.00000 0.00000 -0.00001 -0.00002 0.87063 Y2 -1.94594 0.00000 0.00000 0.00002 0.00002 -1.94592 Z2 -4.35395 -0.00000 0.00000 -0.00001 -0.00001 -4.35396 X3 -0.02393 0.00000 0.00000 -0.00002 -0.00001 -0.02394 Y3 0.00924 0.00000 0.00000 -0.00000 0.00002 0.00926 Z3 -8.31414 -0.00000 0.00000 -0.00000 -0.00000 -8.31414 X4 -1.98521 0.00000 0.00000 0.00004 0.00005 -1.98515 Y4 -0.16235 0.00000 0.00000 -0.00098 -0.00094 -0.16329 Z4 -8.94150 0.00000 0.00000 0.00007 0.00007 -8.94144 X5 0.69092 -0.00000 0.00000 -0.00090 -0.00087 0.69005 Y5 1.81119 0.00000 0.00000 0.00031 0.00032 1.81151 Z5 -9.01791 0.00000 0.00000 -0.00008 -0.00007 -9.01798 X6 1.07169 -0.00000 0.00000 0.00065 0.00065 1.07234 Y6 -1.54989 0.00000 0.00000 0.00047 0.00048 -1.54941 Z6 -9.09183 -0.00000 0.00000 0.00000 0.00000 -9.09183 X7 -0.03451 -0.00000 0.00000 -0.00004 -0.00005 -0.03455 Y7 0.00777 -0.00000 0.00000 -0.00004 -0.00006 0.00771 Z7 5.44444 -0.00000 0.00000 0.00000 0.00000 5.44445 X8 -0.79503 0.00000 0.00000 0.00008 0.00010 -0.79493 Y8 1.92750 0.00000 0.00000 0.00006 0.00007 1.92757 Z8 -4.33511 0.00000 0.00000 0.00000 0.00001 -4.33511 X9 0.02393 -0.00000 0.00000 0.00002 0.00001 0.02394 Y9 -0.00924 -0.00000 0.00000 0.00000 -0.00002 -0.00926 Z9 8.31414 0.00000 0.00000 0.00000 0.00000 8.31414 X10 -0.69092 0.00000 0.00000 0.00090 0.00087 -0.69005 Y10 -1.81119 -0.00000 0.00000 -0.00031 -0.00032 -1.81151 Z10 9.01791 -0.00000 0.00000 0.00008 0.00007 9.01798 X11 1.98521 -0.00000 0.00000 -0.00004 -0.00005 1.98515 Y11 0.16235 -0.00000 0.00000 0.00098 0.00094 0.16329 Z11 8.94150 -0.00000 0.00000 -0.00007 -0.00007 8.94144 X12 -1.07169 0.00000 0.00000 -0.00065 -0.00065 -1.07234 Y12 1.54989 -0.00000 0.00000 -0.00047 -0.00048 1.54941 Z12 9.09183 0.00000 0.00000 -0.00000 -0.00000 9.09183 X13 -0.87065 0.00000 0.00000 0.00001 0.00002 -0.87063 Y13 1.94594 -0.00000 0.00000 -0.00002 -0.00002 1.94592 Z13 4.35395 0.00000 0.00000 0.00001 0.00001 4.35396 X14 0.79503 -0.00000 0.00000 -0.00008 -0.00010 0.79493 Y14 -1.92750 -0.00000 0.00000 -0.00006 -0.00007 -1.92757 Z14 4.33511 -0.00000 0.00000 -0.00000 -0.00001 4.33511 X15 -3.14439 0.00000 0.00000 0.00003 0.00004 -3.14435 Y15 1.04960 0.00000 0.00000 0.00009 0.00012 1.04972 Z15 -0.01579 0.00000 0.00000 -0.00001 -0.00001 -0.01580 X16 -2.05940 0.00000 0.00000 0.00005 0.00007 -2.05933 Y16 1.44606 0.00000 0.00000 0.00007 0.00009 1.44615 Z16 -1.67439 0.00000 0.00000 0.00000 0.00000 -1.67439 X17 -4.66519 0.00000 0.00000 0.00006 0.00008 -4.66511 Y17 2.22218 0.00000 0.00000 0.00012 0.00016 2.22234 Z17 -0.03506 0.00000 0.00000 -0.00002 -0.00002 -0.03508 X18 3.14439 -0.00000 0.00000 -0.00003 -0.00004 3.14435 Y18 -1.04960 -0.00000 0.00000 -0.00009 -0.00012 -1.04972 Z18 0.01579 -0.00000 0.00000 0.00001 0.00001 0.01580 X19 2.09038 -0.00000 0.00000 -0.00002 -0.00004 2.09034 Y19 -1.45917 0.00000 0.00000 -0.00005 -0.00006 -1.45924 Z19 -1.65626 -0.00000 0.00000 -0.00000 -0.00000 -1.65626 X20 4.66519 -0.00000 0.00000 -0.00006 -0.00008 4.66511 Y20 -2.22218 -0.00000 0.00000 -0.00012 -0.00016 -2.22234 Z20 0.03506 -0.00000 0.00000 0.00002 0.00002 0.03508 X21 2.05940 -0.00000 0.00000 -0.00005 -0.00007 2.05933 Y21 -1.44606 -0.00000 0.00000 -0.00007 -0.00009 -1.44615 Z21 1.67439 -0.00000 0.00000 -0.00000 -0.00000 1.67439 X22 -2.09038 0.00000 0.00000 0.00002 0.00004 -2.09034 Y22 1.45917 -0.00000 0.00000 0.00005 0.00006 1.45924 Z22 1.65626 0.00000 0.00000 0.00000 0.00000 1.65626 X23 -3.95536 -0.00000 0.00000 -0.00003 -0.00005 -3.95541 Y23 -1.62263 0.00000 0.00000 0.00010 0.00014 -1.62249 Z23 -0.01130 -0.00000 0.00000 -0.00003 -0.00004 -0.01134 X24 -5.02921 -0.00000 0.00000 -0.00002 -0.00003 -5.02924 Y24 -2.02272 0.00000 0.00000 0.00013 0.00018 -2.02254 Z24 -1.72021 -0.00000 0.00000 -0.00005 -0.00006 -1.72027 X25 -2.28189 -0.00000 0.00000 -0.00006 -0.00009 -2.28197 Y25 -2.81257 0.00000 0.00000 0.00007 0.00009 -2.81249 Z25 0.03895 -0.00000 0.00000 -0.00001 -0.00002 0.03893 X26 -5.10393 -0.00000 0.00000 -0.00006 -0.00008 -5.10401 Y26 -1.99453 0.00000 0.00000 0.00013 0.00017 -1.99436 Z26 1.65488 -0.00000 0.00000 -0.00005 -0.00006 1.65482 X27 3.95536 0.00000 0.00000 0.00003 0.00005 3.95541 Y27 1.62263 -0.00000 0.00000 -0.00010 -0.00014 1.62249 Z27 0.01130 0.00000 0.00000 0.00003 0.00004 0.01134 X28 5.10393 0.00000 0.00000 0.00006 0.00008 5.10401 Y28 1.99453 -0.00000 0.00000 -0.00013 -0.00017 1.99436 Z28 -1.65488 0.00000 0.00000 0.00005 0.00006 -1.65482 X29 2.28189 0.00000 0.00000 0.00006 0.00009 2.28197 Y29 2.81257 -0.00000 0.00000 -0.00007 -0.00009 2.81249 Z29 -0.03895 0.00000 0.00000 0.00001 0.00002 -0.03893 X30 5.02921 0.00000 0.00000 0.00002 0.00003 5.02924 Y30 2.02272 -0.00000 0.00000 -0.00013 -0.00018 2.02254 Z30 1.72021 0.00000 0.00000 0.00005 0.00006 1.72027 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000938 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-1.166717D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.115309D+03 0.170871D+02 0.190120D+02 aniso 0.380430D+02 0.563739D+01 0.627244D+01 xx 0.101957D+03 0.151085D+02 0.168105D+02 yx -0.729440D+01 -0.108092D+01 -0.120268D+01 yy 0.104815D+03 0.155319D+02 0.172816D+02 zx 0.606476D+00 0.898705D-01 0.999944D-01 zy -0.545004D+00 -0.807612D-01 -0.898590D-01 zz 0.139156D+03 0.206209D+02 0.229438D+02 ---------------------------------------------------------------------- 1\1\GINC-AX4\Freq\RwB97XD\6-311G(d,p)\C6H18N2O4\ROOT\03-Aug-2018\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Freq \\Title Card Required\\0,1\C,0.0182596887,-0.0041092845,-2.8810757542\ O,0.4607289843,-1.0297467263,-2.30400851\C,-0.0126633933,0.0048889835, -4.39965097\H,-1.0505259488,-0.0859107191,-4.7316393694\H,0.3656195695 ,0.9584385128,-4.7720744653\H,0.5671117672,-0.8201691077,-4.8111886434 \C,-0.0182596887,0.0041092845,2.8810757542\O,-0.4207121371,1.019988561 8,-2.2940427922\C,0.0126633933,-0.0048889835,4.39965097\H,-0.365619569 5,-0.9584385128,4.7720744653\H,1.0505259488,0.0859107191,4.7316393694\ H,-0.5671117672,0.8201691077,4.8111886434\O,-0.4607289843,1.0297467263 ,2.30400851\O,0.4207121371,-1.0199885618,2.2940427922\N,-1.6639410777, 0.5554262718,-0.008353557\H,-1.0897884097,0.7652220105,-0.8860478372\H ,-2.4687105445,1.1759269421,-0.0185524277\N,1.6639410777,-0.5554262718 ,0.008353557\H,1.1061802744,-0.7721611597,-0.8764564793\H,2.4687105445 ,-1.1759269421,0.0185524277\H,1.0897884097,-0.7652220105,0.8860478372\ H,-1.1061802744,0.7721611597,0.8764564793\C,-2.0930856538,-0.858657096 2,-0.0059814326\H,-2.6613411753,-1.0703783923,-0.9102947487\H,-1.20752 24079,-1.4883505152,0.0206108941\H,-2.7008825883,-1.0554587543,0.87572 44064\C,2.0930856538,0.8586570962,0.0059814326\H,2.7008825883,1.055458 7543,-0.8757244064\H,1.2075224079,1.4883505152,-0.0206108941\H,2.66134 11753,1.0703783923,0.9102947487\\Version=ES64L-G16RevA.03\State=1-AG\H F=-649.9479667\RMSD=2.468e-11\RMSF=1.086e-06\ZeroPoint=0.2606038\Therm al=0.2791731\Dipole=0.,0.,0.\DipoleDeriv=0.5959584,-0.6394951,0.038813 9,-0.8899498,1.6945761,0.0135664,0.0303711,0.0028696,1.8470827,-0.8305 996,0.2974179,-0.3278248,0.3972478,-1.2069959,0.2310529,-0.439046,0.38 31493,-1.5036479,0.0965792,0.0044687,-0.0932194,0.0311776,0.1083521,0. 0478915,-0.0420295,0.0202871,-0.4707079,-0.1088412,-0.0163743,-0.07234 95,-0.0071177,0.0984295,-0.0229943,-0.0134447,-0.0041028,0.0310783,0.0 743276,-0.0620568,0.0590872,-0.0663099,-0.0807429,0.0752826,0.0049186, 0.0166375,0.0246871,0.0234278,0.089382,0.0746218,0.0921484,-0.0424187, -0.0896489,0.030928,-0.0297567,0.004078,0.5959584,-0.6394951,0.0388139 ,-0.88995,1.6945761,0.0135664,0.0303712,0.0028696,1.8470827,-0.8535936 ,0.2834504,0.3287733,0.3746332,-1.2068761,-0.2567874,0.4342044,-0.3886 431,-1.5297446,0.0965792,0.0044687,-0.0932194,0.0311777,0.1083522,0.04 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Elapsed time: 0 days 0 hours 5 minutes 25.4 seconds. File lengths (MBytes): RWF= 244 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 3 06:34:52 2018.