Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-a03/l1.exe "/home/rzepa/ax3-run/10049053/Gau-408018.inp" -scrdir="/home/rzepa/ax3-run/10049053/" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 408019. 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 2-Aug-2018 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=880000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.525250.ax4-login/rwf ---------------------------------------------------------------------- # opt(calcall,ts,noeigentest,cartesian) freq wb97xd/6-311g(d,p) scrf=( cpcm,solvent=p-xylene) pop=always integral=(acc2e=14,grid=ultrafine) s cf=conver=10 ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=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; 1/5=1,10=4,11=1,18=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; 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; 1/5=1,10=4,11=1,18=10,26=6/3(-9); 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 -1.56337 -0.95918 -0.06527 O -1.67635 0.24652 -1.35818 H -0.81302 1.03992 -1.21707 H -1.42597 -0.23642 -2.15391 C -3.0242 -1.32877 -0.02158 H -3.30461 -1.79511 -0.96486 H -3.16374 -2.05198 0.78485 H -3.65965 -0.46304 0.15443 C 2.28374 -0.78404 0.20245 N -1.04903 -0.28796 0.9971 H -0.02897 -0.14606 0.97403 C -1.80431 0.74892 1.67202 H -1.15422 1.20833 2.41649 H -2.15296 1.53215 0.98678 H -2.67002 0.33573 2.19466 O -0.80864 -1.88182 -0.62134 H 0.21435 -1.73671 -0.48637 C 3.8007 -0.85769 0.17147 H 4.24231 -0.15523 0.87691 H 4.12736 -1.87445 0.39639 H 4.14603 -0.62137 -0.83877 O 1.66807 -1.67712 -0.43742 O 1.74273 0.15714 0.83442 H 1.1054 2.3616 -1.6862 N 0.56245 2.18928 -0.84833 H 1.13012 1.61323 -0.2214 C 0.17772 3.44792 -0.20753 H -0.48638 4.01247 -0.86432 H -0.36569 3.22925 0.71278 H 1.03755 4.07762 0.04496 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -1.563368 -0.959176 -0.065271 2 2 O 0 -1.676348 0.246519 -1.358175 3 3 H 0 -0.813021 1.039925 -1.217073 4 4 H 0 -1.425967 -0.236423 -2.153908 5 5 C 0 -3.024205 -1.328765 -0.021579 6 6 H 0 -3.304611 -1.795114 -0.964858 7 7 H 0 -3.163744 -2.051983 0.784848 8 8 H 0 -3.659654 -0.463036 0.154433 9 9 C 0 2.283740 -0.784037 0.202451 10 10 N 0 -1.049026 -0.287957 0.997096 11 11 H 0 -0.028972 -0.146064 0.974026 12 12 C 0 -1.804307 0.748916 1.672022 13 13 H 0 -1.154223 1.208333 2.416490 14 14 H 0 -2.152957 1.532153 0.986781 15 15 H 0 -2.670020 0.335729 2.194656 16 16 O 0 -0.808640 -1.881815 -0.621344 17 17 H 0 0.214347 -1.736714 -0.486371 18 18 C 0 3.800699 -0.857692 0.171473 19 19 H 0 4.242311 -0.155233 0.876912 20 20 H 0 4.127360 -1.874451 0.396390 21 21 H 0 4.146033 -0.621366 -0.838772 22 22 O 0 1.668071 -1.677116 -0.437418 23 23 O 0 1.742726 0.157135 0.834421 24 24 H 0 1.105405 2.361602 -1.686204 25 25 N 0 0.562447 2.189285 -0.848334 26 26 H 0 1.130117 1.613230 -0.221397 27 27 C 0 0.177721 3.447919 -0.207526 28 28 H 0 -0.486377 4.012470 -0.864320 29 29 H 0 -0.365685 3.229248 0.712782 30 30 H 0 1.037554 4.077620 0.044963 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563368 -0.959176 -0.065271 2 8 0 -1.676348 0.246519 -1.358175 3 1 0 -0.813021 1.039925 -1.217073 4 1 0 -1.425967 -0.236423 -2.153908 5 6 0 -3.024205 -1.328765 -0.021579 6 1 0 -3.304611 -1.795114 -0.964858 7 1 0 -3.163744 -2.051983 0.784848 8 1 0 -3.659654 -0.463036 0.154433 9 6 0 2.283740 -0.784037 0.202451 10 7 0 -1.049026 -0.287957 0.997096 11 1 0 -0.028972 -0.146064 0.974026 12 6 0 -1.804307 0.748916 1.672022 13 1 0 -1.154223 1.208333 2.416490 14 1 0 -2.152957 1.532153 0.986781 15 1 0 -2.670020 0.335729 2.194656 16 8 0 -0.808640 -1.881815 -0.621344 17 1 0 0.214347 -1.736714 -0.486371 18 6 0 3.800699 -0.857692 0.171473 19 1 0 4.242311 -0.155233 0.876912 20 1 0 4.127360 -1.874451 0.396390 21 1 0 4.146033 -0.621366 -0.838772 22 8 0 1.668071 -1.677116 -0.437418 23 8 0 1.742726 0.157135 0.834421 24 1 0 1.105405 2.361602 -1.686204 25 7 0 0.562447 2.189285 -0.848334 26 1 0 1.130117 1.613230 -0.221397 27 6 0 0.177721 3.447919 -0.207526 28 1 0 -0.486377 4.012470 -0.864320 29 1 0 -0.365685 3.229248 0.712782 30 1 0 1.037554 4.077620 0.044963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.771459 0.000000 3 H 2.426123 1.180990 0.000000 4 H 2.214420 0.963906 1.697771 0.000000 5 C 1.507498 2.466724 3.453872 2.880000 0.000000 6 H 2.130722 2.640872 3.782734 2.715264 1.088983 7 H 2.116160 3.476781 4.369609 3.866835 1.092172 8 H 2.165373 2.593252 3.499034 3.220116 1.088238 9 C 3.860387 4.379486 3.864171 4.428796 5.340524 10 N 1.357831 2.495295 2.592588 3.173888 2.454040 11 H 2.023774 2.882209 2.611938 3.426913 3.370672 12 C 2.448227 3.074227 3.068258 3.968851 2.945029 13 H 3.320336 3.930114 3.653431 4.801011 3.984706 14 H 2.767878 2.716400 2.625774 3.676996 3.156060 15 H 2.829970 3.690251 3.947687 4.559061 2.794223 16 O 1.315330 2.413637 2.981858 2.331772 2.360998 17 H 1.985488 2.875410 3.049448 2.778882 3.297070 18 C 5.370248 5.792853 5.178361 5.754251 6.843865 19 H 5.936324 6.339365 5.600853 6.428206 7.415303 20 H 5.782322 6.423398 5.958541 6.326658 7.184522 21 H 5.771454 5.909579 5.243588 5.738026 7.251243 22 O 3.331085 3.966523 3.761116 3.820341 4.723529 23 O 3.603589 4.062700 3.394081 4.373284 5.065991 24 H 4.558217 3.509890 2.376399 3.657366 5.783032 25 N 3.878799 3.007737 1.830002 3.397407 5.091588 26 H 3.727802 3.322109 2.257396 3.699916 5.094473 27 C 4.740687 3.874342 2.792703 4.464817 5.753574 28 H 5.149335 3.980240 3.011172 4.538608 5.973238 29 H 4.425235 3.860489 2.952556 4.620929 5.327523 30 H 5.669767 4.900142 3.774249 5.432765 6.762493 6 7 8 9 10 6 H 0.000000 7 H 1.774062 0.000000 8 H 1.775753 1.779916 0.000000 9 C 5.797806 5.623340 5.952250 0.000000 10 N 3.347902 2.762041 2.748838 3.461919 0.000000 11 H 4.148307 3.673569 3.735513 2.520114 1.030134 12 C 3.959310 3.237311 2.685929 4.606703 1.449510 13 H 5.007832 4.162943 3.766638 4.548747 2.065098 14 H 4.025656 3.729410 2.635094 5.065984 2.128749 15 H 3.863383 2.816468 2.404145 5.455501 2.109681 16 O 2.520990 2.748245 3.277658 3.383278 2.284188 17 H 3.551820 3.623105 4.128047 2.380012 2.428103 18 C 7.256407 7.092674 7.470804 1.519062 4.952382 19 H 7.939607 7.645638 7.940892 2.164785 5.294366 20 H 7.556023 7.303603 7.917589 2.150709 5.447273 21 H 7.543585 7.623362 7.870214 2.139800 5.519983 22 O 5.001968 4.998089 5.496265 1.259393 3.371974 23 O 5.703007 5.381088 5.480210 1.256140 2.831687 24 H 6.103021 6.619023 5.837149 3.853639 4.343021 25 N 5.553661 5.877086 5.085910 3.592721 3.484133 26 H 5.642371 5.734419 5.233931 2.693953 3.138137 27 C 6.339525 6.511460 5.491086 4.744771 4.112516 28 H 6.456050 6.831225 5.580116 5.640747 4.719652 29 H 6.057720 5.977100 4.979452 4.835943 3.594234 30 H 7.373136 7.467956 6.534011 5.021304 4.931393 11 12 13 14 15 11 H 0.000000 12 C 2.107131 0.000000 13 H 2.276243 1.089911 0.000000 14 H 2.707007 1.097530 1.773809 0.000000 15 H 2.949101 1.092396 1.763034 1.777005 0.000000 16 O 2.483127 3.629273 4.347054 4.006049 4.038823 17 H 2.173046 3.861603 4.355788 4.296487 4.450000 18 C 3.977045 6.020708 5.818919 6.467001 6.883874 19 H 4.272397 6.165328 5.775136 6.615043 7.053922 20 H 4.538291 6.610141 6.440457 7.169093 7.370416 21 H 4.576332 6.602144 6.483613 6.902721 7.521722 22 O 2.686308 4.732101 4.943273 5.189220 5.458790 23 O 1.802868 3.692320 3.464141 4.134034 4.621089 24 H 3.827796 4.727035 4.823696 4.295318 5.780923 25 N 3.020700 3.745448 3.816844 3.342587 4.810852 26 H 2.422321 3.597627 3.512919 3.499263 4.680851 27 C 3.788865 3.840020 3.698010 3.244779 4.854465 28 H 4.569698 4.338289 4.367255 3.515115 5.257761 29 H 3.402110 3.023545 2.758353 2.479828 3.984766 30 H 4.454227 4.669450 4.319819 4.188769 5.689379 16 17 18 19 20 16 O 0.000000 17 H 1.042005 0.000000 18 C 4.787838 3.750648 0.000000 19 H 5.544183 4.536972 1.089089 0.000000 20 H 5.039835 4.013715 1.091372 1.788806 0.000000 21 H 5.117108 4.101992 1.093481 1.780483 1.759601 22 O 2.491953 1.455768 2.364383 3.266543 2.604281 23 O 3.575757 2.768952 2.388436 2.519386 3.163178 24 H 4.775362 4.362313 4.591234 4.769088 5.604780 25 N 4.301774 3.957987 4.561836 4.691976 5.547242 26 H 4.016725 3.482954 3.659482 3.744262 4.639940 27 C 5.436011 5.192255 5.639849 5.538917 6.655222 28 H 5.908087 5.804048 6.570416 6.539276 7.584972 29 H 5.300855 5.141516 5.861301 5.719727 6.807004 30 H 6.274334 5.896309 5.657586 5.373979 6.715471 21 22 23 24 25 21 H 0.000000 22 O 2.723231 0.000000 23 O 3.030103 2.233299 0.000000 24 H 4.343001 4.264657 3.408725 0.000000 25 N 4.554332 4.042315 2.890390 1.013175 0.000000 26 H 3.803987 3.341023 1.900067 1.645093 1.023298 27 C 5.718833 5.342282 3.790007 2.056008 1.463834 28 H 6.552275 6.098793 4.766364 2.436109 2.103400 29 H 6.131080 5.434292 3.728012 2.944834 2.092853 30 H 5.702990 5.809237 4.060876 2.438496 2.142315 26 27 28 29 30 26 H 0.000000 27 C 2.067204 0.000000 28 H 2.963571 1.091386 0.000000 29 H 2.391993 1.090905 1.765008 0.000000 30 H 2.480470 1.095257 1.775783 1.770536 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563368 -0.959176 -0.065271 2 8 0 -1.676348 0.246519 -1.358175 3 1 0 -0.813021 1.039925 -1.217073 4 1 0 -1.425967 -0.236423 -2.153908 5 6 0 -3.024205 -1.328764 -0.021579 6 1 0 -3.304611 -1.795113 -0.964858 7 1 0 -3.163744 -2.051982 0.784848 8 1 0 -3.659654 -0.463035 0.154433 9 6 0 2.283740 -0.784037 0.202451 10 7 0 -1.049026 -0.287957 0.997096 11 1 0 -0.028972 -0.146064 0.974026 12 6 0 -1.804307 0.748916 1.672022 13 1 0 -1.154223 1.208333 2.416490 14 1 0 -2.152957 1.532154 0.986781 15 1 0 -2.670020 0.335730 2.194656 16 8 0 -0.808640 -1.881815 -0.621344 17 1 0 0.214347 -1.736714 -0.486371 18 6 0 3.800699 -0.857693 0.171473 19 1 0 4.242311 -0.155234 0.876912 20 1 0 4.127360 -1.874452 0.396390 21 1 0 4.146033 -0.621367 -0.838772 22 8 0 1.668071 -1.677116 -0.437418 23 8 0 1.742726 0.157135 0.834421 24 1 0 1.105406 2.361602 -1.686204 25 7 0 0.562448 2.189285 -0.848334 26 1 0 1.130117 1.613230 -0.221397 27 6 0 0.177722 3.447919 -0.207526 28 1 0 -0.486376 4.012470 -0.864320 29 1 0 -0.365684 3.229248 0.712782 30 1 0 1.037555 4.077620 0.044963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8784492 0.6124095 0.4472195 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 827.1709942065 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 827.1507087402 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= 1.77D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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. 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= 14270283. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2167. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1367 944. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2167. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 2137 326. Error on total polarization charges = 0.00579 SCF Done: E(RwB97XD) = -649.883784584 A.U. after 17 cycles NFock= 17 Conv=0.51D-10 -V/T= 2.0037 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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.91D+01 1.27D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 4.55D+00 3.26D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 8.79D-02 3.18D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 5.50D-04 2.83D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.53D-06 2.38D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.79D-08 1.61D-05. 81 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 8.89D-11 9.24D-07. 15 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 4.13D-13 7.51D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.87D-15 7.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 639 with 93 vectors. Isotropic polarizability for W= 0.000000 120.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28885 -19.24629 -19.18993 -19.18747 -14.43824 Alpha occ. eigenvalues -- -14.43277 -10.43192 -10.37420 -10.31344 -10.31014 Alpha occ. eigenvalues -- -10.28558 -10.26135 -1.18364 -1.14043 -1.12122 Alpha occ. eigenvalues -- -1.04780 -1.02380 -0.99800 -0.85738 -0.81153 Alpha occ. eigenvalues -- -0.80024 -0.77271 -0.69851 -0.65977 -0.62431 Alpha occ. eigenvalues -- -0.61176 -0.60105 -0.58966 -0.57591 -0.54756 Alpha occ. eigenvalues -- -0.52934 -0.52596 -0.52055 -0.51805 -0.51540 Alpha occ. eigenvalues -- -0.50756 -0.49376 -0.48727 -0.47497 -0.47314 Alpha occ. eigenvalues -- -0.46809 -0.46188 -0.43986 -0.43580 -0.39368 Alpha occ. eigenvalues -- -0.36068 -0.34552 -0.33878 -0.33157 -0.32444 Alpha virt. eigenvalues -- 0.09445 0.11742 0.12475 0.13111 0.13498 Alpha virt. eigenvalues -- 0.15109 0.16552 0.17186 0.17394 0.18884 Alpha virt. eigenvalues -- 0.19401 0.20325 0.20516 0.21037 0.22037 Alpha virt. eigenvalues -- 0.22741 0.23123 0.23960 0.25786 0.26801 Alpha virt. eigenvalues -- 0.27228 0.29298 0.30672 0.31713 0.34911 Alpha virt. eigenvalues -- 0.36342 0.38318 0.38505 0.39250 0.39776 Alpha virt. eigenvalues -- 0.40422 0.40632 0.42055 0.42896 0.44116 Alpha virt. eigenvalues -- 0.45109 0.46924 0.47860 0.50317 0.50879 Alpha virt. eigenvalues -- 0.51739 0.52463 0.53126 0.55191 0.56849 Alpha virt. eigenvalues -- 0.58081 0.58766 0.59808 0.62108 0.62818 Alpha virt. eigenvalues -- 0.64643 0.65043 0.65569 0.65972 0.66694 Alpha virt. eigenvalues -- 0.66835 0.67656 0.68214 0.68529 0.69144 Alpha virt. eigenvalues -- 0.69889 0.71219 0.72218 0.74337 0.77127 Alpha virt. eigenvalues -- 0.77279 0.78269 0.80336 0.82627 0.83917 Alpha virt. eigenvalues -- 0.85788 0.86454 0.87411 0.88556 0.91830 Alpha virt. eigenvalues -- 0.94015 0.95890 0.97956 0.99341 1.01525 Alpha virt. eigenvalues -- 1.03224 1.05513 1.07703 1.09359 1.10169 Alpha virt. eigenvalues -- 1.12894 1.14569 1.17273 1.18583 1.21004 Alpha virt. eigenvalues -- 1.22703 1.24902 1.25679 1.28029 1.29880 Alpha virt. eigenvalues -- 1.30464 1.34490 1.35054 1.40326 1.40967 Alpha virt. eigenvalues -- 1.43717 1.44420 1.46245 1.48288 1.50408 Alpha virt. eigenvalues -- 1.51293 1.52648 1.53202 1.53857 1.54733 Alpha virt. eigenvalues -- 1.55365 1.56618 1.57957 1.58249 1.59255 Alpha virt. eigenvalues -- 1.59537 1.60028 1.60960 1.61845 1.62581 Alpha virt. eigenvalues -- 1.64026 1.64284 1.65560 1.66576 1.67382 Alpha virt. eigenvalues -- 1.69017 1.69351 1.71490 1.73269 1.74645 Alpha virt. eigenvalues -- 1.77279 1.78366 1.80289 1.81765 1.83436 Alpha virt. eigenvalues -- 1.83827 1.87126 1.88013 1.89964 1.91119 Alpha virt. eigenvalues -- 1.92068 1.93664 1.93812 1.94254 1.95953 Alpha virt. eigenvalues -- 1.97612 2.00659 2.04033 2.04479 2.05623 Alpha virt. eigenvalues -- 2.06371 2.13002 2.14613 2.15192 2.16605 Alpha virt. eigenvalues -- 2.17294 2.20658 2.22000 2.23976 2.24001 Alpha virt. eigenvalues -- 2.26404 2.30784 2.34141 2.37281 2.39260 Alpha virt. eigenvalues -- 2.41636 2.43546 2.44263 2.46925 2.47135 Alpha virt. eigenvalues -- 2.47861 2.49280 2.50480 2.53123 2.53495 Alpha virt. eigenvalues -- 2.54043 2.55353 2.56713 2.57098 2.59432 Alpha virt. eigenvalues -- 2.60007 2.61832 2.61955 2.62941 2.63922 Alpha virt. eigenvalues -- 2.64677 2.65343 2.65749 2.66827 2.67737 Alpha virt. eigenvalues -- 2.71199 2.72088 2.74105 2.76260 2.77894 Alpha virt. eigenvalues -- 2.82770 2.83207 2.85419 2.86702 2.89159 Alpha virt. eigenvalues -- 2.92986 2.93751 2.94718 2.96218 2.99410 Alpha virt. eigenvalues -- 3.01905 3.04488 3.07647 3.07977 3.11186 Alpha virt. eigenvalues -- 3.16047 3.16806 3.20160 3.21891 3.22276 Alpha virt. eigenvalues -- 3.24931 3.26702 3.28908 3.35160 3.38775 Alpha virt. eigenvalues -- 3.39371 3.44507 3.45553 3.49444 3.50380 Alpha virt. eigenvalues -- 3.52684 3.61975 3.63223 3.74383 3.75579 Alpha virt. eigenvalues -- 3.83164 3.85782 3.87265 3.87602 3.89544 Alpha virt. eigenvalues -- 3.89854 3.90582 3.91898 3.95925 3.96931 Alpha virt. eigenvalues -- 4.03934 4.10114 4.13592 4.23477 4.24749 Alpha virt. eigenvalues -- 4.28694 4.81965 4.92434 4.94961 4.98438 Alpha virt. eigenvalues -- 5.01121 5.05137 5.06999 5.14928 5.20217 Alpha virt. eigenvalues -- 5.24447 5.34903 5.47714 5.59841 5.70014 Alpha virt. eigenvalues -- 5.93264 6.03704 23.84282 23.93404 24.00753 Alpha virt. eigenvalues -- 24.02530 24.06399 24.06830 35.68373 35.73428 Alpha virt. eigenvalues -- 49.99468 50.07757 50.10640 50.16338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.740683 0.041252 -0.009592 -0.007821 0.337160 -0.022939 2 O 0.041252 8.107459 0.213288 0.300896 -0.058656 0.001706 3 H -0.009592 0.213288 0.376745 -0.011797 0.004094 -0.000176 4 H -0.007821 0.300896 -0.011797 0.397425 -0.000866 0.000822 5 C 0.337160 -0.058656 0.004094 -0.000866 4.933804 0.391154 6 H -0.022939 0.001706 -0.000176 0.000822 0.391154 0.517260 7 H -0.040127 0.004351 -0.000217 -0.000313 0.402021 -0.014365 8 H -0.022331 0.000395 -0.000229 -0.000048 0.395877 -0.020162 9 C 0.005019 -0.000334 0.000899 0.000011 0.000097 -0.000005 10 N 0.391744 -0.056429 0.002258 0.003900 -0.077052 0.005931 11 H -0.032921 0.003505 0.001187 -0.000324 0.003628 -0.000062 12 C -0.056614 -0.000276 -0.000632 -0.000179 -0.007397 0.000132 13 H 0.006033 -0.000081 -0.000211 0.000032 0.000051 0.000006 14 H -0.014753 0.011066 -0.002674 -0.000411 -0.003516 0.000228 15 H -0.005934 -0.000833 0.000273 0.000003 0.004215 -0.000050 16 O 0.403450 -0.056534 0.002833 0.011244 -0.061414 0.003963 17 H -0.036593 0.005805 0.000238 0.000463 0.002541 0.000042 18 C 0.000067 -0.000002 0.000024 -0.000002 0.000001 0.000000 19 H -0.000005 0.000000 -0.000004 0.000000 -0.000000 -0.000000 20 H -0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 H -0.000013 0.000000 -0.000007 0.000001 -0.000000 -0.000000 22 O 0.002317 -0.000106 0.000231 0.000235 -0.000024 0.000016 23 O 0.000957 -0.000040 0.000091 -0.000073 -0.000001 0.000005 24 H 0.000048 0.000789 -0.004967 0.000062 0.000002 -0.000001 25 N -0.002741 -0.026927 0.118866 0.000580 -0.000003 0.000013 26 H 0.001646 0.001281 -0.010330 0.000081 0.000036 -0.000005 27 C 0.000073 0.000830 -0.008488 -0.000015 -0.000002 -0.000000 28 H 0.000022 0.000342 -0.002802 0.000025 -0.000000 -0.000000 29 H 0.000276 0.000161 -0.002660 0.000022 0.000013 -0.000001 30 H -0.000028 -0.000075 0.002003 -0.000004 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.040127 -0.022331 0.005019 0.391744 -0.032921 -0.056614 2 O 0.004351 0.000395 -0.000334 -0.056429 0.003505 -0.000276 3 H -0.000217 -0.000229 0.000899 0.002258 0.001187 -0.000632 4 H -0.000313 -0.000048 0.000011 0.003900 -0.000324 -0.000179 5 C 0.402021 0.395877 0.000097 -0.077052 0.003628 -0.007397 6 H -0.014365 -0.020162 -0.000005 0.005931 -0.000062 0.000132 7 H 0.513329 -0.019638 -0.000005 0.002127 -0.000015 -0.000809 8 H -0.019638 0.526794 -0.000001 -0.003245 -0.000216 0.002179 9 C -0.000005 -0.000001 4.522301 -0.001253 -0.009060 0.000351 10 N 0.002127 -0.003245 -0.001253 6.695363 0.330773 0.295185 11 H -0.000015 -0.000216 -0.009060 0.330773 0.408521 -0.030602 12 C -0.000809 0.002179 0.000351 0.295185 -0.030602 4.808808 13 H -0.000069 0.000498 0.000020 -0.019916 -0.010655 0.406614 14 H 0.000534 -0.000648 -0.000018 -0.045678 0.003565 0.406958 15 H -0.000097 -0.002127 -0.000006 -0.034971 0.002382 0.413474 16 O 0.000855 0.003364 0.001994 -0.060917 -0.004632 0.003162 17 H -0.000303 -0.000083 -0.016485 -0.000881 0.006930 -0.000476 18 C -0.000000 0.000000 0.335915 -0.000272 0.003789 0.000001 19 H -0.000000 -0.000000 -0.036958 0.000026 -0.000189 -0.000002 20 H 0.000000 -0.000000 -0.030986 0.000028 -0.000450 0.000000 21 H -0.000000 -0.000000 -0.023064 0.000010 -0.000056 -0.000000 22 O 0.000008 0.000013 0.474035 0.000333 -0.000144 0.000022 23 O -0.000001 0.000003 0.471078 -0.034847 0.078088 -0.000372 24 H -0.000000 0.000001 0.000295 -0.000010 0.000006 -0.000017 25 N 0.000007 -0.000024 0.001033 0.000298 0.001400 0.000775 26 H -0.000002 -0.000001 -0.007291 0.002266 -0.005014 -0.000566 27 C -0.000000 0.000002 0.000104 -0.000232 0.000075 -0.000897 28 H -0.000000 0.000003 -0.000012 0.000006 -0.000034 -0.000054 29 H -0.000002 -0.000002 0.000001 0.000086 -0.000085 0.000739 30 H 0.000000 -0.000000 0.000034 -0.000023 0.000059 0.000094 13 14 15 16 17 18 1 C 0.006033 -0.014753 -0.005934 0.403450 -0.036593 0.000067 2 O -0.000081 0.011066 -0.000833 -0.056534 0.005805 -0.000002 3 H -0.000211 -0.002674 0.000273 0.002833 0.000238 0.000024 4 H 0.000032 -0.000411 0.000003 0.011244 0.000463 -0.000002 5 C 0.000051 -0.003516 0.004215 -0.061414 0.002541 0.000001 6 H 0.000006 0.000228 -0.000050 0.003963 0.000042 0.000000 7 H -0.000069 0.000534 -0.000097 0.000855 -0.000303 -0.000000 8 H 0.000498 -0.000648 -0.002127 0.003364 -0.000083 0.000000 9 C 0.000020 -0.000018 -0.000006 0.001994 -0.016485 0.335915 10 N -0.019916 -0.045678 -0.034971 -0.060917 -0.000881 -0.000272 11 H -0.010655 0.003565 0.002382 -0.004632 0.006930 0.003789 12 C 0.406614 0.406958 0.413474 0.003162 -0.000476 0.000001 13 H 0.520069 -0.027925 -0.020588 -0.000165 -0.000002 -0.000001 14 H -0.027925 0.591051 -0.040509 0.000010 0.000077 -0.000002 15 H -0.020588 -0.040509 0.543985 0.000004 -0.000061 -0.000001 16 O -0.000165 0.000010 0.000004 7.915346 0.285241 -0.000135 17 H -0.000002 0.000077 -0.000061 0.285241 0.324460 0.002414 18 C -0.000001 -0.000002 -0.000001 -0.000135 0.002414 4.993904 19 H 0.000002 0.000000 0.000000 0.000014 -0.000236 0.386405 20 H -0.000001 0.000000 0.000000 0.000010 0.000046 0.392287 21 H 0.000000 0.000000 0.000000 0.000011 -0.000066 0.388969 22 O 0.000012 -0.000009 -0.000002 -0.054055 0.119199 -0.088587 23 O 0.001116 -0.000199 -0.000112 -0.000173 0.001960 -0.083016 24 H -0.000002 -0.000031 -0.000000 -0.000009 0.000039 0.000090 25 N -0.000043 -0.000048 0.000043 -0.000084 -0.000026 -0.000178 26 H 0.000138 -0.000381 0.000058 -0.000058 -0.000024 -0.000384 27 C -0.000160 0.000355 0.000054 -0.000001 0.000002 0.000016 28 H 0.000011 0.000218 -0.000009 0.000001 -0.000002 -0.000001 29 H 0.001240 -0.001082 0.000116 -0.000004 0.000013 0.000008 30 H -0.000025 0.000109 -0.000003 0.000000 -0.000002 -0.000006 19 20 21 22 23 24 1 C -0.000005 -0.000001 -0.000013 0.002317 0.000957 0.000048 2 O 0.000000 -0.000000 0.000000 -0.000106 -0.000040 0.000789 3 H -0.000004 -0.000000 -0.000007 0.000231 0.000091 -0.004967 4 H 0.000000 -0.000000 0.000001 0.000235 -0.000073 0.000062 5 C -0.000000 0.000000 -0.000000 -0.000024 -0.000001 0.000002 6 H -0.000000 -0.000000 -0.000000 0.000016 0.000005 -0.000001 7 H -0.000000 0.000000 -0.000000 0.000008 -0.000001 -0.000000 8 H -0.000000 -0.000000 -0.000000 0.000013 0.000003 0.000001 9 C -0.036958 -0.030986 -0.023064 0.474035 0.471078 0.000295 10 N 0.000026 0.000028 0.000010 0.000333 -0.034847 -0.000010 11 H -0.000189 -0.000450 -0.000056 -0.000144 0.078088 0.000006 12 C -0.000002 0.000000 -0.000000 0.000022 -0.000372 -0.000017 13 H 0.000002 -0.000001 0.000000 0.000012 0.001116 -0.000002 14 H 0.000000 0.000000 0.000000 -0.000009 -0.000199 -0.000031 15 H 0.000000 0.000000 0.000000 -0.000002 -0.000112 -0.000000 16 O 0.000014 0.000010 0.000011 -0.054055 -0.000173 -0.000009 17 H -0.000236 0.000046 -0.000066 0.119199 0.001960 0.000039 18 C 0.386405 0.392287 0.388969 -0.088587 -0.083016 0.000090 19 H 0.549494 -0.019990 -0.018928 0.005012 0.011484 -0.000020 20 H -0.019990 0.535144 -0.019417 0.006174 0.002813 -0.000002 21 H -0.018928 -0.019417 0.539908 0.002538 0.000624 0.000012 22 O 0.005012 0.006174 0.002538 8.136363 -0.094129 -0.000030 23 O 0.011484 0.002813 0.000624 -0.094129 8.138525 0.000052 24 H -0.000020 -0.000002 0.000012 -0.000030 0.000052 0.466110 25 N -0.000032 -0.000008 0.000152 0.000022 -0.021009 0.364558 26 H 0.000398 0.000184 -0.000619 0.000392 0.049905 -0.024124 27 C -0.000004 -0.000001 -0.000005 0.000001 0.000221 -0.035964 28 H 0.000000 -0.000000 0.000001 0.000000 -0.000061 -0.005941 29 H -0.000002 -0.000000 -0.000001 -0.000002 0.000429 0.007916 30 H 0.000005 -0.000000 0.000002 0.000001 -0.000018 -0.005292 25 26 27 28 29 30 1 C -0.002741 0.001646 0.000073 0.000022 0.000276 -0.000028 2 O -0.026927 0.001281 0.000830 0.000342 0.000161 -0.000075 3 H 0.118866 -0.010330 -0.008488 -0.002802 -0.002660 0.002003 4 H 0.000580 0.000081 -0.000015 0.000025 0.000022 -0.000004 5 C -0.000003 0.000036 -0.000002 -0.000000 0.000013 -0.000000 6 H 0.000013 -0.000005 -0.000000 -0.000000 -0.000001 0.000000 7 H 0.000007 -0.000002 -0.000000 -0.000000 -0.000002 0.000000 8 H -0.000024 -0.000001 0.000002 0.000003 -0.000002 -0.000000 9 C 0.001033 -0.007291 0.000104 -0.000012 0.000001 0.000034 10 N 0.000298 0.002266 -0.000232 0.000006 0.000086 -0.000023 11 H 0.001400 -0.005014 0.000075 -0.000034 -0.000085 0.000059 12 C 0.000775 -0.000566 -0.000897 -0.000054 0.000739 0.000094 13 H -0.000043 0.000138 -0.000160 0.000011 0.001240 -0.000025 14 H -0.000048 -0.000381 0.000355 0.000218 -0.001082 0.000109 15 H 0.000043 0.000058 0.000054 -0.000009 0.000116 -0.000003 16 O -0.000084 -0.000058 -0.000001 0.000001 -0.000004 0.000000 17 H -0.000026 -0.000024 0.000002 -0.000002 0.000013 -0.000002 18 C -0.000178 -0.000384 0.000016 -0.000001 0.000008 -0.000006 19 H -0.000032 0.000398 -0.000004 0.000000 -0.000002 0.000005 20 H -0.000008 0.000184 -0.000001 -0.000000 -0.000000 -0.000000 21 H 0.000152 -0.000619 -0.000005 0.000001 -0.000001 0.000002 22 O 0.000022 0.000392 0.000001 0.000000 -0.000002 0.000001 23 O -0.021009 0.049905 0.000221 -0.000061 0.000429 -0.000018 24 H 0.364558 -0.024124 -0.035964 -0.005941 0.007916 -0.005292 25 N 6.611371 0.334052 0.277072 -0.029853 -0.033846 -0.031720 26 H 0.334052 0.444872 -0.038100 0.007405 -0.006032 -0.006931 27 C 0.277072 -0.038100 4.786950 0.409203 0.409283 0.416780 28 H -0.029853 0.007405 0.409203 0.547826 -0.025017 -0.030162 29 H -0.033846 -0.006032 0.409283 -0.025017 0.547247 -0.030443 30 H -0.031720 -0.006931 0.416780 -0.030162 -0.030443 0.561285 Mulliken charges: 1 1 C 0.321665 2 O -0.492838 3 H 0.331754 4 H 0.306054 5 C -0.265762 6 H 0.136487 7 H 0.152730 8 H 0.139625 9 C 0.312289 10 N -0.394608 11 H 0.250548 12 C -0.239604 13 H 0.143999 14 H 0.123713 15 H 0.140696 16 O -0.393326 17 H 0.305770 18 C -0.331305 19 H 0.123528 20 H 0.134171 21 H 0.129949 22 O -0.509840 23 O -0.523297 24 H 0.236431 25 N -0.563701 26 H 0.257150 27 C -0.217152 28 H 0.128884 29 H 0.131629 30 H 0.124363 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321665 2 O 0.144970 5 C 0.163080 9 C 0.312289 10 N -0.144059 12 C 0.168805 16 O -0.087556 18 C 0.056342 22 O -0.509840 23 O -0.523297 25 N -0.070121 27 C 0.167724 APT charges: 1 1 C 1.722433 2 O -1.133711 3 H 0.715222 4 H 0.303343 5 C -0.073767 6 H 0.027913 7 H 0.013633 8 H 0.020428 9 C 1.407406 10 N -0.968534 11 H 0.441685 12 C 0.379956 13 H 0.016837 14 H -0.049952 15 H -0.025156 16 O -1.174122 17 H 0.826570 18 C -0.100451 19 H -0.006539 20 H 0.007002 21 H 0.006103 22 O -1.186628 23 O -1.198197 24 H 0.150851 25 N -0.688774 26 H 0.326391 27 C 0.328493 28 H -0.022101 29 H -0.002888 30 H -0.063444 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.722433 2 O -0.115146 5 C -0.011793 9 C 1.407406 10 N -0.526848 12 C 0.321685 16 O -0.347552 18 C -0.093886 22 O -1.186628 23 O -1.198197 25 N -0.211532 27 C 0.240060 Electronic spatial extent (au): = 2781.0187 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2420 Y= 5.0506 Z= -1.7357 Tot= 6.2476 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.5921 YY= -74.5044 ZZ= -69.8640 XY= 4.9355 XZ= -3.7168 YZ= -3.7016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0615 YY= -2.8509 ZZ= 1.7895 XY= 4.9355 XZ= -3.7168 YZ= -3.7016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.4332 YYY= 40.2881 ZZZ= -24.2476 XYY= -2.0596 XXY= -6.4264 XXZ= -1.4151 XZZ= -8.4849 YZZ= 5.6167 YYZ= -0.9882 XYZ= -11.5997 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1869.0141 YYYY= -1195.8142 ZZZZ= -372.6821 XXXY= 21.6377 XXXZ= -12.7992 YYYX= 24.8469 YYYZ= -36.3491 ZZZX= 9.6918 ZZZY= 2.1353 XXYY= -519.4609 XXZZ= -381.1408 YYZZ= -265.3934 XXYZ= -9.2670 YYXZ= 1.1717 ZZXY= 12.3445 N-N= 8.271507087402D+02 E-N=-3.178241389148D+03 KE= 6.474963223194D+02 Exact polarizability: 131.876 5.152 123.005 -0.753 8.635 106.501 Approx polarizability: 111.354 2.636 113.855 1.106 10.426 105.332 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001501481 -0.016626224 0.017934054 2 8 0.050820935 0.064689369 -0.009418822 3 1 -0.035129932 -0.033721540 -0.003864818 4 1 -0.000030316 0.000018950 0.000016733 5 6 0.000000080 0.000070046 0.000016910 6 1 0.000009165 0.000003563 0.000004082 7 1 -0.000007842 -0.000006620 -0.000001471 8 1 -0.000008451 -0.000001911 0.000001464 9 6 0.000012100 -0.000034268 -0.000259081 10 7 0.000104426 -0.000022543 0.000007031 11 1 -0.000106373 0.000015738 0.000075287 12 6 -0.000007123 -0.000016406 0.000035477 13 1 0.000007132 0.000023171 -0.000020538 14 1 0.000019879 0.000020346 -0.000012347 15 1 -0.000005501 -0.000006178 0.000013715 16 8 0.000088429 -0.000049947 -0.000133024 17 1 -0.000180248 0.000045265 0.000021119 18 6 0.000025641 -0.000029192 0.000005455 19 1 0.000040576 0.000028320 0.000054847 20 1 -0.000036024 -0.000006923 0.000025713 21 1 -0.000013807 0.000056181 0.000032544 22 8 0.000146731 -0.000008998 0.000116320 23 8 0.000008237 -0.000118617 0.000086645 24 1 -0.000032863 0.000014443 0.000122246 25 7 -0.017372829 -0.014266512 -0.004545563 26 1 0.000173018 -0.000076289 -0.000176455 27 6 0.000037119 -0.000141578 -0.000156128 28 1 -0.000027748 0.000166116 -0.000054124 29 1 -0.000024237 -0.000061224 0.000055689 30 1 -0.000011656 0.000043460 0.000017040 ------------------------------------------------------------------- Cartesian Forces: Max 0.064689369 RMS 0.010733709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04388 -0.00007 0.00007 0.00031 0.00077 Eigenvalues --- 0.00080 0.00104 0.00129 0.00148 0.00208 Eigenvalues --- 0.00257 0.00319 0.00506 0.00606 0.00627 Eigenvalues --- 0.00904 0.01006 0.01229 0.01508 0.01753 Eigenvalues --- 0.01889 0.02479 0.03178 0.03612 0.04037 Eigenvalues --- 0.04305 0.04423 0.04770 0.04947 0.05247 Eigenvalues --- 0.05426 0.06477 0.07285 0.07996 0.08168 Eigenvalues --- 0.08486 0.08584 0.09032 0.09571 0.09811 Eigenvalues --- 0.09953 0.10373 0.10687 0.10919 0.11171 Eigenvalues --- 0.11722 0.13206 0.13792 0.15038 0.15649 Eigenvalues --- 0.16164 0.17216 0.17743 0.19079 0.20234 Eigenvalues --- 0.21615 0.23260 0.24372 0.30171 0.32413 Eigenvalues --- 0.33841 0.39852 0.42604 0.51077 0.59694 Eigenvalues --- 0.60649 0.65555 0.72161 0.76982 0.77727 Eigenvalues --- 0.80066 0.82939 0.84085 0.85464 0.85702 Eigenvalues --- 0.86895 0.91708 0.92584 1.04995 1.08378 Eigenvalues --- 1.09768 1.11593 1.14838 1.38592 Eigenvectors required to have negative eigenvalues: X3 Y3 Z1 Z2 Z3 1 0.56680 0.37303 -0.27483 0.26650 0.26300 Y1 X25 Y25 Y30 Y2 1 0.24617 -0.18788 -0.16043 -0.15081 -0.14772 RFO step: Lambda0=2.627987362D-02 Lambda=-4.98304215D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 B after Tr= 0.001386 0.001933 -0.000389 Rot= 1.000000 -0.000158 0.000004 -0.000082 Ang= -0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.95434 0.00150 0.00000 0.00212 0.00380 -2.95054 Y1 -1.81258 -0.01663 0.00000 0.02081 0.02230 -1.79028 Z1 -0.12334 0.01793 0.00000 -0.00939 -0.01037 -0.13371 X2 -3.16784 0.05082 0.00000 0.12093 0.12224 -3.04559 Y2 0.46585 0.06469 0.00000 0.08496 0.08719 0.55305 Z2 -2.56658 -0.00942 0.00000 0.04805 0.04781 -2.51877 X3 -1.53639 -0.03513 0.00000 0.10724 0.10831 -1.42807 Y3 1.96517 -0.03372 0.00000 0.04212 0.04453 2.00970 Z3 -2.29993 -0.00386 0.00000 0.05432 0.05456 -2.24537 X4 -2.69469 -0.00003 0.00000 0.02313 0.02461 -2.67007 Y4 -0.44677 0.00002 0.00000 0.04557 0.04834 -0.39843 Z4 -4.07030 0.00002 0.00000 0.04155 0.04101 -4.02929 X5 -5.71492 0.00000 0.00000 0.00104 0.00284 -5.71208 Y5 -2.51100 0.00007 0.00000 0.01992 0.02094 -2.49007 Z5 -0.04078 0.00002 0.00000 -0.01842 -0.01965 -0.06043 X6 -6.24481 0.00001 0.00000 -0.00688 -0.00492 -6.24973 Y6 -3.39227 0.00000 0.00000 0.00756 0.00905 -3.38322 Z6 -1.82332 0.00000 0.00000 -0.01022 -0.01173 -1.83505 X7 -5.97861 -0.00001 0.00000 0.02290 0.02490 -5.95371 Y7 -3.87769 -0.00001 0.00000 0.01810 0.01859 -3.85910 Z7 1.48315 -0.00000 0.00000 -0.01424 -0.01590 1.46725 X8 -6.91574 -0.00001 0.00000 -0.01148 -0.00996 -6.92570 Y8 -0.87501 -0.00000 0.00000 0.00786 0.00857 -0.86644 Z8 0.29184 0.00000 0.00000 -0.00675 -0.00747 0.28436 X9 4.31564 0.00001 0.00000 0.00576 0.00738 4.32303 Y9 -1.48162 -0.00003 0.00000 0.00488 0.00740 -1.47421 Z9 0.38258 -0.00026 0.00000 -0.00488 -0.00570 0.37688 X10 -1.98237 0.00010 0.00000 -0.00313 -0.00166 -1.98403 Y10 -0.54416 -0.00002 0.00000 -0.01738 -0.01637 -0.56053 Z10 1.88424 0.00001 0.00000 0.02343 0.02285 1.90709 X11 -0.05475 -0.00011 0.00000 -0.00741 -0.00599 -0.06074 Y11 -0.27602 0.00002 0.00000 -0.00167 -0.00034 -0.27636 Z11 1.84064 0.00008 0.00000 0.00678 0.00630 1.84695 X12 -3.40965 -0.00001 0.00000 -0.00014 0.00099 -3.40866 Y12 1.41525 -0.00002 0.00000 -0.00093 -0.00056 1.41469 Z12 3.15966 0.00004 0.00000 0.00339 0.00343 3.16309 X13 -2.18117 0.00001 0.00000 -0.00142 -0.00044 -2.18161 Y13 2.28342 0.00002 0.00000 0.00174 0.00187 2.28529 Z13 4.56650 -0.00002 0.00000 0.00294 0.00326 4.56976 X14 -4.06850 0.00002 0.00000 0.00447 0.00537 -4.06313 Y14 2.89535 0.00002 0.00000 -0.00204 -0.00137 2.89398 Z14 1.86475 -0.00001 0.00000 -0.00215 -0.00165 1.86309 X15 -5.04561 -0.00001 0.00000 -0.00493 -0.00368 -5.04928 Y15 0.63444 -0.00001 0.00000 0.00890 0.00869 0.64313 Z15 4.14730 0.00001 0.00000 0.00267 0.00244 4.14974 X16 -1.52811 0.00009 0.00000 -0.01214 -0.01016 -1.53827 Y16 -3.55611 -0.00005 0.00000 0.00692 0.00898 -3.54714 Z16 -1.17417 -0.00013 0.00000 -0.01402 -0.01554 -1.18971 X17 0.40506 -0.00018 0.00000 -0.02268 -0.02075 0.38431 Y17 -3.28191 0.00005 0.00000 -0.00210 0.00019 -3.28173 Z17 -0.91911 0.00002 0.00000 -0.00694 -0.00836 -0.92747 X18 7.18228 0.00003 0.00000 0.00596 0.00761 7.18989 Y18 -1.62080 -0.00003 0.00000 0.00039 0.00340 -1.61740 Z18 0.32404 0.00001 0.00000 0.00237 0.00152 0.32556 X19 8.01681 0.00004 0.00000 0.00663 0.00805 8.02485 Y19 -0.29335 0.00003 0.00000 0.00028 0.00300 -0.29034 Z19 1.65712 0.00005 0.00000 0.00227 0.00185 1.65897 X20 7.79958 -0.00004 0.00000 0.00276 0.00472 7.80430 Y20 -3.54220 -0.00001 0.00000 -0.00051 0.00247 -3.53973 Z20 0.74907 0.00003 0.00000 0.00291 0.00146 0.75053 X21 7.83487 -0.00001 0.00000 0.00714 0.00873 7.84359 Y21 -1.17421 0.00006 0.00000 -0.00074 0.00298 -1.17123 Z21 -1.58505 0.00003 0.00000 0.00247 0.00177 -1.58328 X22 3.15220 0.00015 0.00000 0.00596 0.00787 3.16007 Y22 -3.16929 -0.00001 0.00000 -0.00118 0.00153 -3.16776 Z22 -0.82660 0.00012 0.00000 0.00717 0.00580 -0.82080 X23 3.29327 0.00001 0.00000 0.00725 0.00858 3.30185 Y23 0.29694 -0.00012 0.00000 0.01967 0.02165 0.31859 Z23 1.57683 0.00009 0.00000 -0.02212 -0.02238 1.55445 X24 2.08891 -0.00003 0.00000 -0.07576 -0.07507 2.01385 Y24 4.46278 0.00001 0.00000 -0.06314 -0.05987 4.40291 Z24 -3.18646 0.00012 0.00000 -0.00418 -0.00316 -3.18962 X25 1.06287 -0.01737 0.00000 -0.09272 -0.09198 0.97089 Y25 4.13715 -0.01427 0.00000 -0.07405 -0.07145 4.06570 Z25 -1.60312 -0.00455 0.00000 -0.01239 -0.01149 -1.61461 X26 2.13561 0.00017 0.00000 -0.05145 -0.05055 2.08506 Y26 3.04856 -0.00008 0.00000 -0.04113 -0.03872 3.00984 Z26 -0.41838 -0.00018 0.00000 -0.01121 -0.01063 -0.42901 X27 0.33584 0.00004 0.00000 -0.03315 -0.03282 0.30303 Y27 6.51562 -0.00014 0.00000 -0.04169 -0.03957 6.47605 Z27 -0.39217 -0.00016 0.00000 -0.01392 -0.01226 -0.40443 X28 -0.91912 -0.00003 0.00000 -0.01718 -0.01702 -0.93614 Y28 7.58247 0.00017 0.00000 -0.01772 -0.01542 7.56704 Z28 -1.63333 -0.00005 0.00000 -0.00830 -0.00630 -1.63963 X29 -0.69104 -0.00002 0.00000 -0.01922 -0.01884 -0.70989 Y29 6.10239 -0.00006 0.00000 -0.00905 -0.00766 6.09473 Z29 1.34696 0.00006 0.00000 0.00098 0.00252 1.34948 X30 1.96069 -0.00001 0.00000 -0.00230 -0.00217 1.95853 Y30 7.70559 0.00004 0.00000 -0.07256 -0.07032 7.63527 Z30 0.08497 0.00002 0.00000 -0.03603 -0.03398 0.05099 Item Value Threshold Converged? Maximum Force 0.064689 0.000450 NO RMS Force 0.010734 0.000300 NO Maximum Displacement 0.122245 0.001800 NO RMS Displacement 0.031583 0.001200 NO Predicted change in Energy=-7.241255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561357 -0.947373 -0.070758 2 8 0 -1.611659 0.292659 -1.332875 3 1 0 -0.755704 1.063488 -1.188201 4 1 0 -1.412942 -0.210842 -2.132207 5 6 0 -3.022702 -1.317686 -0.031976 6 1 0 -3.307217 -1.790325 -0.971068 7 1 0 -3.150566 -2.042146 0.776433 8 1 0 -3.664922 -0.458501 0.150478 9 6 0 2.287646 -0.780119 0.199434 10 7 0 -1.049906 -0.296621 1.009188 11 1 0 -0.032143 -0.146242 0.977361 12 6 0 -1.803783 0.748619 1.673835 13 1 0 -1.154458 1.209321 2.418214 14 1 0 -2.150115 1.531430 0.985906 15 1 0 -2.671966 0.340327 2.195947 16 8 0 -0.814017 -1.877065 -0.629569 17 1 0 0.203369 -1.736615 -0.490796 18 6 0 3.804726 -0.855894 0.172278 19 1 0 4.246570 -0.153643 0.877892 20 1 0 4.129858 -1.873146 0.397164 21 1 0 4.150651 -0.619790 -0.837836 22 8 0 1.672237 -1.676307 -0.434348 23 8 0 1.747265 0.168591 0.822578 24 1 0 1.065682 2.329920 -1.687874 25 7 0 0.513772 2.151476 -0.854414 26 1 0 1.103366 1.592739 -0.227021 27 6 0 0.160355 3.426977 -0.214013 28 1 0 -0.495386 4.004308 -0.867652 29 1 0 -0.375656 3.225194 0.714114 30 1 0 1.036407 4.040409 0.026980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.770071 0.000000 3 H 2.437483 1.160934 0.000000 4 H 2.194101 0.965367 1.716691 0.000000 5 C 1.508034 2.505313 3.485130 2.868345 0.000000 6 H 2.137557 2.710100 3.834268 2.726038 1.089141 7 H 2.107568 3.502674 4.386355 3.851388 1.093030 8 H 2.170928 2.642058 3.545711 3.216116 1.088088 9 C 3.862098 4.324743 3.819214 4.410780 5.342503 10 N 1.360641 2.479532 2.600956 3.163466 2.453268 11 H 2.019619 2.832790 2.583921 3.402968 3.366674 12 C 2.445151 3.047149 3.064125 3.944525 2.943667 13 H 3.318415 3.888441 3.631322 4.773888 3.984914 14 H 2.758195 2.683511 2.624898 3.647131 3.148802 15 H 2.833651 3.684985 3.955690 4.541129 2.799226 16 O 1.317238 2.416314 2.993714 2.322268 2.355486 17 H 1.978280 2.849803 3.040851 2.763091 3.285354 18 C 5.372363 5.737759 5.131515 5.740278 6.846076 19 H 5.938178 6.277382 5.547332 6.410463 7.417896 20 H 5.784974 6.375638 5.916580 6.315346 7.186920 21 H 5.772587 5.855070 5.198894 5.726797 7.252135 22 O 3.334617 3.932957 3.737602 3.814268 4.725777 23 O 3.604220 3.992961 3.333005 4.342998 5.068715 24 H 4.500784 3.382989 2.273977 3.577217 5.723803 25 N 3.810924 2.863840 1.704904 3.305379 5.021767 26 H 3.684744 3.206943 2.158730 3.635168 5.053025 27 C 4.703165 3.770390 2.715563 4.403233 5.716365 28 H 5.127424 3.903695 2.969669 4.495386 5.950572 29 H 4.408200 3.783864 2.904515 4.580813 5.310486 30 H 5.624580 4.786135 3.681084 5.360461 6.722279 6 7 8 9 10 6 H 0.000000 7 H 1.772487 0.000000 8 H 1.777519 1.778851 0.000000 9 C 5.804574 5.612467 5.961452 0.000000 10 N 3.353806 2.741132 2.757154 3.468246 0.000000 11 H 4.150361 3.655049 3.738760 2.527527 1.029305 12 C 3.962582 3.226069 2.691021 4.609847 1.450039 13 H 5.011933 4.153544 3.771828 4.552904 2.064981 14 H 4.025255 3.716883 2.636741 5.065128 2.133723 15 H 3.869522 2.814295 2.409986 5.462529 2.108360 16 O 2.517974 2.731951 3.278485 3.392765 2.288880 17 H 3.543692 3.598346 4.124135 2.394894 2.427805 18 C 7.263617 7.081545 7.480243 1.519213 4.957888 19 H 7.947142 7.635074 7.950709 2.165677 5.300032 20 H 7.562340 7.292254 7.925949 2.151174 5.448849 21 H 7.550344 7.611618 7.879465 2.138322 5.528266 22 O 5.009593 4.985905 5.505483 1.258397 3.376003 23 O 5.709842 5.373847 5.489693 1.257128 2.841726 24 H 6.050824 6.554732 5.790807 3.837638 4.318400 25 N 5.491025 5.802886 5.028247 3.584895 3.451272 26 H 5.608205 5.684650 5.204485 2.686045 3.120012 27 C 6.310105 6.469504 5.464663 4.732437 4.101968 28 H 6.441649 6.805335 5.567693 5.636903 4.725252 29 H 6.048910 5.953896 4.970570 4.837417 3.597897 30 H 7.338980 7.422256 6.508298 4.983254 4.911951 11 12 13 14 15 11 H 0.000000 12 C 2.103464 0.000000 13 H 2.274466 1.089940 0.000000 14 H 2.701936 1.098173 1.773864 0.000000 15 H 2.947943 1.092267 1.762778 1.776304 0.000000 16 O 2.487831 3.630362 4.350938 4.001594 4.043804 17 H 2.177209 3.858844 4.357129 4.289482 4.449700 18 C 3.984134 6.023662 5.822615 6.466949 6.890118 19 H 4.279875 6.168823 5.779391 6.615793 7.060271 20 H 4.543245 6.611477 6.442843 7.167692 7.375628 21 H 4.584207 6.605779 6.487811 6.903147 7.528199 22 O 2.690527 4.733647 4.945115 5.188166 5.464190 23 O 1.813661 3.697433 3.471190 4.132018 4.630900 24 H 3.800010 4.694191 4.800491 4.257703 5.745656 25 N 2.988800 3.705551 3.792194 3.296593 4.768007 26 H 2.400827 3.574536 3.498863 3.472764 4.657515 27 C 3.771515 3.820394 3.684474 3.220431 4.832946 28 H 4.565712 4.332501 4.363856 3.505557 5.248609 29 H 3.399100 3.015631 2.752132 2.468079 3.973830 30 H 4.424146 4.649160 4.304991 4.167546 5.669838 16 17 18 19 20 16 O 0.000000 17 H 1.036367 0.000000 18 C 4.797763 3.766313 0.000000 19 H 5.554472 4.552646 1.089162 0.000000 20 H 5.049365 4.027956 1.091369 1.789248 0.000000 21 H 5.125626 4.116889 1.093498 1.780510 1.759704 22 O 2.501974 1.471189 2.364018 3.266140 2.601934 23 O 3.585192 2.781794 2.388641 2.520599 3.166452 24 H 4.727790 4.325886 4.594772 4.782184 5.603777 25 N 4.247672 3.917374 4.574794 4.716804 5.553386 26 H 3.984714 3.458927 3.667777 3.761703 4.643449 27 C 5.408785 5.171184 5.636811 5.541683 6.649947 28 H 5.894807 5.795556 6.572212 6.543823 7.585321 29 H 5.294402 5.138738 5.867235 5.727856 6.811253 30 H 6.234711 5.859697 5.626587 5.349698 6.684055 21 22 23 24 25 21 H 0.000000 22 O 2.724255 0.000000 23 O 3.025688 2.233639 0.000000 24 H 4.352056 4.241355 3.382051 0.000000 25 N 4.572426 4.021246 2.875002 1.015432 0.000000 26 H 3.815014 3.324645 1.882674 1.636749 1.026367 27 C 5.717337 5.327086 3.769600 2.048271 1.470347 28 H 6.555062 6.095550 4.753849 2.431722 2.109872 29 H 6.138396 5.434845 3.723087 2.940836 2.098626 30 H 5.671321 5.770437 4.016126 2.422262 2.148970 26 27 28 29 30 26 H 0.000000 27 C 2.062491 0.000000 28 H 2.963457 1.091124 0.000000 29 H 2.395443 1.090617 1.767297 0.000000 30 H 2.461724 1.096286 1.774278 1.769364 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548480 -0.972297 -0.075602 2 8 0 -1.614450 0.269093 -1.335662 3 1 0 -0.770324 1.052261 -1.187790 4 1 0 -1.406583 -0.229989 -2.135438 5 6 0 -3.004257 -1.364287 -0.040633 6 1 0 -3.279726 -1.839420 -0.981162 7 1 0 -3.123101 -2.091995 0.766232 8 1 0 -3.659528 -0.515036 0.141927 9 6 0 2.297035 -0.748517 0.203220 10 7 0 -1.049042 -0.315957 1.006582 11 1 0 -0.033553 -0.150460 0.977223 12 6 0 -1.819746 0.716818 1.671415 13 1 0 -1.178914 1.185767 2.418001 14 1 0 -2.176167 1.495632 0.984103 15 1 0 -2.682900 0.294783 2.190932 16 8 0 -0.786251 -1.889821 -0.634413 17 1 0 0.228642 -1.734561 -0.493192 18 6 0 3.815125 -0.801760 0.179219 19 1 0 4.245003 -0.094295 0.887012 20 1 0 4.154813 -1.814482 0.403036 21 1 0 4.159675 -0.558765 -0.829730 22 8 0 1.696331 -1.652598 -0.433456 23 8 0 1.741321 0.190975 0.826845 24 1 0 1.033161 2.346422 -1.681306 25 7 0 0.482173 2.158342 -0.849356 26 1 0 1.078637 1.607288 -0.221662 27 6 0 0.108523 3.427328 -0.207500 28 1 0 -0.554301 3.996040 -0.861551 29 1 0 -0.426424 3.215979 0.719110 30 1 0 0.974871 4.053242 0.036460 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8878097 0.6154614 0.4506443 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 829.2644521782 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 829.2439632878 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= 1.79D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.001231 0.001085 -0.007532 Ang= -0.88 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-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= 14309568. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2158. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2183 1547. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2158. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-15 for 2024 1115. Error on total polarization charges = 0.00577 SCF Done: E(RwB97XD) = -649.890923649 A.U. after 15 cycles NFock= 15 Conv=0.89D-10 -V/T= 2.0037 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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.90D+01 1.41D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 4.59D+00 3.58D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 8.93D-02 3.45D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 5.57D-04 2.98D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.54D-06 2.32D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.79D-08 1.58D-05. 81 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 8.86D-11 8.89D-07. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 4.10D-13 6.28D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.85D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 640 with 93 vectors. Isotropic polarizability for W= 0.000000 119.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28172 -19.24709 -19.18892 -19.18685 -14.44327 Alpha occ. eigenvalues -- -14.43104 -10.43213 -10.37353 -10.31260 -10.31256 Alpha occ. eigenvalues -- -10.28596 -10.26100 -1.18303 -1.13932 -1.11870 Alpha occ. eigenvalues -- -1.04683 -1.02278 -1.00200 -0.85696 -0.81101 Alpha occ. eigenvalues -- -0.79904 -0.77535 -0.69809 -0.65842 -0.62718 Alpha occ. eigenvalues -- -0.61418 -0.59996 -0.58918 -0.57586 -0.54981 Alpha occ. eigenvalues -- -0.52854 -0.52447 -0.51978 -0.51715 -0.51450 Alpha occ. eigenvalues -- -0.50776 -0.49132 -0.48739 -0.47480 -0.47207 Alpha occ. eigenvalues -- -0.46916 -0.46174 -0.43988 -0.43566 -0.39302 Alpha occ. eigenvalues -- -0.36766 -0.34446 -0.33833 -0.33067 -0.32366 Alpha virt. eigenvalues -- 0.09832 0.11771 0.12479 0.13167 0.13481 Alpha virt. eigenvalues -- 0.15188 0.16565 0.17155 0.17469 0.18932 Alpha virt. eigenvalues -- 0.19521 0.20492 0.20932 0.21056 0.22035 Alpha virt. eigenvalues -- 0.22864 0.23396 0.24444 0.26617 0.26828 Alpha virt. eigenvalues -- 0.27371 0.29170 0.30702 0.31631 0.34606 Alpha virt. eigenvalues -- 0.36061 0.38031 0.38390 0.39116 0.39804 Alpha virt. eigenvalues -- 0.40309 0.40589 0.41960 0.42776 0.43929 Alpha virt. eigenvalues -- 0.45152 0.46864 0.47861 0.50230 0.51005 Alpha virt. eigenvalues -- 0.51714 0.52491 0.53146 0.55325 0.57043 Alpha virt. eigenvalues -- 0.58084 0.58801 0.59691 0.62171 0.62811 Alpha virt. eigenvalues -- 0.64484 0.65099 0.65520 0.65943 0.66620 Alpha virt. eigenvalues -- 0.66870 0.67539 0.68232 0.68507 0.69301 Alpha virt. eigenvalues -- 0.69840 0.71278 0.72406 0.74438 0.77040 Alpha virt. eigenvalues -- 0.77326 0.78164 0.79928 0.82866 0.84303 Alpha virt. eigenvalues -- 0.85808 0.86290 0.87124 0.88549 0.91903 Alpha virt. eigenvalues -- 0.93905 0.95942 0.97520 0.99832 1.01854 Alpha virt. eigenvalues -- 1.03791 1.05632 1.07772 1.09392 1.10790 Alpha virt. eigenvalues -- 1.12979 1.14446 1.17447 1.20653 1.21261 Alpha virt. eigenvalues -- 1.23262 1.25053 1.26231 1.28404 1.30252 Alpha virt. eigenvalues -- 1.30746 1.34589 1.34758 1.40583 1.41335 Alpha virt. eigenvalues -- 1.43970 1.44485 1.46472 1.47688 1.50340 Alpha virt. eigenvalues -- 1.51007 1.52585 1.53185 1.53975 1.54657 Alpha virt. eigenvalues -- 1.55267 1.56782 1.58116 1.58227 1.59332 Alpha virt. eigenvalues -- 1.59579 1.60036 1.61046 1.62088 1.62596 Alpha virt. eigenvalues -- 1.63849 1.64568 1.65218 1.66928 1.67362 Alpha virt. eigenvalues -- 1.68933 1.69598 1.71549 1.73176 1.74751 Alpha virt. eigenvalues -- 1.77307 1.78539 1.80522 1.82510 1.83377 Alpha virt. eigenvalues -- 1.84043 1.86925 1.88389 1.90515 1.91158 Alpha virt. eigenvalues -- 1.92509 1.93657 1.93949 1.93959 1.95977 Alpha virt. eigenvalues -- 1.97473 2.01150 2.03523 2.04970 2.06271 Alpha virt. eigenvalues -- 2.08001 2.13081 2.14842 2.15277 2.17381 Alpha virt. eigenvalues -- 2.18266 2.20689 2.21789 2.24120 2.24923 Alpha virt. eigenvalues -- 2.26617 2.30872 2.34050 2.37378 2.39637 Alpha virt. eigenvalues -- 2.41902 2.43240 2.44613 2.46833 2.47311 Alpha virt. eigenvalues -- 2.47859 2.49654 2.50969 2.53471 2.53817 Alpha virt. eigenvalues -- 2.54345 2.55787 2.56730 2.57949 2.59578 Alpha virt. eigenvalues -- 2.60384 2.61948 2.62207 2.63474 2.64439 Alpha virt. eigenvalues -- 2.65128 2.65609 2.66498 2.66967 2.67658 Alpha virt. eigenvalues -- 2.71202 2.71860 2.74047 2.76233 2.78081 Alpha virt. eigenvalues -- 2.82188 2.82528 2.85656 2.85942 2.89162 Alpha virt. eigenvalues -- 2.93162 2.93592 2.94828 2.96180 2.99630 Alpha virt. eigenvalues -- 3.01989 3.04286 3.07627 3.08551 3.12158 Alpha virt. eigenvalues -- 3.15812 3.16581 3.20026 3.21568 3.22347 Alpha virt. eigenvalues -- 3.24962 3.26968 3.28643 3.35448 3.38920 Alpha virt. eigenvalues -- 3.39518 3.44825 3.45904 3.49810 3.50087 Alpha virt. eigenvalues -- 3.52578 3.62159 3.63181 3.74321 3.75157 Alpha virt. eigenvalues -- 3.83529 3.85368 3.87122 3.87746 3.89340 Alpha virt. eigenvalues -- 3.89596 3.90555 3.91992 3.95871 3.96641 Alpha virt. eigenvalues -- 4.03303 4.10553 4.13903 4.25063 4.28435 Alpha virt. eigenvalues -- 4.29008 4.80144 4.90654 4.95273 4.98532 Alpha virt. eigenvalues -- 5.01801 5.04907 5.07014 5.14920 5.20362 Alpha virt. eigenvalues -- 5.24625 5.37184 5.47864 5.61937 5.70054 Alpha virt. eigenvalues -- 5.93147 6.02583 23.83873 23.93432 24.00336 Alpha virt. eigenvalues -- 24.02510 24.06226 24.06828 35.67649 35.73414 Alpha virt. eigenvalues -- 50.00321 50.07716 50.10585 50.16417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.742210 0.046636 -0.007746 -0.008953 0.337556 -0.022264 2 O 0.046636 8.116312 0.213930 0.302362 -0.051180 0.001282 3 H -0.007746 0.213930 0.351152 -0.010909 0.003382 -0.000183 4 H -0.008953 0.302362 -0.010909 0.397715 -0.001398 0.000919 5 C 0.337556 -0.051180 0.003382 -0.001398 4.929254 0.391502 6 H -0.022264 0.001282 -0.000183 0.000919 0.391502 0.516450 7 H -0.040564 0.004233 -0.000189 -0.000311 0.401866 -0.014572 8 H -0.022204 0.000438 -0.000198 -0.000068 0.395764 -0.020071 9 C 0.005022 -0.000338 0.000991 0.000013 0.000093 -0.000004 10 N 0.390559 -0.059734 0.002352 0.004251 -0.077113 0.005792 11 H -0.032704 0.003673 0.001129 -0.000387 0.003786 -0.000071 12 C -0.056683 -0.000772 -0.000500 -0.000151 -0.007744 0.000118 13 H 0.006076 -0.000092 -0.000200 0.000035 0.000060 0.000007 14 H -0.014989 0.011945 -0.002612 -0.000439 -0.003473 0.000216 15 H -0.005846 -0.000842 0.000257 0.000004 0.004350 -0.000048 16 O 0.398664 -0.056707 0.002678 0.011450 -0.062128 0.003884 17 H -0.037016 0.006242 0.000188 0.000398 0.002678 0.000053 18 C 0.000073 -0.000002 0.000034 -0.000003 0.000001 0.000000 19 H -0.000005 0.000000 -0.000005 0.000000 -0.000000 -0.000000 20 H -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 H -0.000013 0.000000 -0.000009 0.000001 -0.000000 -0.000000 22 O 0.002284 -0.000126 0.000296 0.000232 -0.000014 0.000015 23 O 0.001217 -0.000062 0.000188 -0.000083 0.000003 0.000005 24 H 0.000052 0.001142 -0.005525 0.000043 0.000002 -0.000001 25 N -0.002769 -0.038333 0.127350 0.001324 -0.000018 0.000014 26 H 0.001720 0.001631 -0.011250 0.000055 0.000041 -0.000005 27 C 0.000088 0.001215 -0.009174 -0.000034 -0.000001 -0.000000 28 H 0.000022 0.000410 -0.002693 0.000027 -0.000000 -0.000000 29 H 0.000269 0.000181 -0.002637 0.000019 0.000013 -0.000001 30 H -0.000029 -0.000101 0.002131 -0.000004 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.040564 -0.022204 0.005022 0.390559 -0.032704 -0.056683 2 O 0.004233 0.000438 -0.000338 -0.059734 0.003673 -0.000772 3 H -0.000189 -0.000198 0.000991 0.002352 0.001129 -0.000500 4 H -0.000311 -0.000068 0.000013 0.004251 -0.000387 -0.000151 5 C 0.401866 0.395764 0.000093 -0.077113 0.003786 -0.007744 6 H -0.014572 -0.020071 -0.000004 0.005792 -0.000071 0.000118 7 H 0.513079 -0.019726 -0.000005 0.002343 0.000003 -0.000834 8 H -0.019726 0.526436 -0.000001 -0.003167 -0.000209 0.002115 9 C -0.000005 -0.000001 4.521563 -0.001296 -0.008838 0.000345 10 N 0.002343 -0.003167 -0.001296 6.692716 0.332076 0.296683 11 H 0.000003 -0.000209 -0.008838 0.332076 0.412845 -0.031362 12 C -0.000834 0.002115 0.000345 0.296683 -0.031362 4.812163 13 H -0.000076 0.000485 0.000022 -0.020242 -0.010725 0.406643 14 H 0.000593 -0.000628 -0.000016 -0.045611 0.003658 0.406181 15 H -0.000169 -0.002023 -0.000007 -0.035255 0.002415 0.413364 16 O 0.000870 0.003379 0.001872 -0.059082 -0.004664 0.003202 17 H -0.000322 -0.000087 -0.015983 -0.001078 0.006849 -0.000458 18 C -0.000000 0.000000 0.336324 -0.000269 0.003708 0.000001 19 H -0.000000 -0.000000 -0.036949 0.000026 -0.000184 -0.000002 20 H 0.000000 -0.000000 -0.031167 0.000028 -0.000449 0.000000 21 H -0.000000 -0.000000 -0.023046 0.000009 -0.000048 -0.000000 22 O 0.000008 0.000013 0.476493 0.000307 -0.000159 0.000023 23 O -0.000002 0.000003 0.469058 -0.034060 0.077065 -0.000408 24 H -0.000000 0.000001 0.000307 -0.000006 0.000006 -0.000015 25 N 0.000010 -0.000027 0.001103 0.000247 0.001176 0.000746 26 H -0.000003 -0.000001 -0.007792 0.002331 -0.005135 -0.000560 27 C -0.000000 0.000003 0.000106 -0.000235 0.000088 -0.000975 28 H -0.000000 0.000003 -0.000012 0.000012 -0.000032 -0.000056 29 H -0.000002 -0.000002 0.000001 0.000036 -0.000058 0.000847 30 H 0.000000 -0.000000 0.000036 -0.000025 0.000048 0.000092 13 14 15 16 17 18 1 C 0.006076 -0.014989 -0.005846 0.398664 -0.037016 0.000073 2 O -0.000092 0.011945 -0.000842 -0.056707 0.006242 -0.000002 3 H -0.000200 -0.002612 0.000257 0.002678 0.000188 0.000034 4 H 0.000035 -0.000439 0.000004 0.011450 0.000398 -0.000003 5 C 0.000060 -0.003473 0.004350 -0.062128 0.002678 0.000001 6 H 0.000007 0.000216 -0.000048 0.003884 0.000053 0.000000 7 H -0.000076 0.000593 -0.000169 0.000870 -0.000322 -0.000000 8 H 0.000485 -0.000628 -0.002023 0.003379 -0.000087 0.000000 9 C 0.000022 -0.000016 -0.000007 0.001872 -0.015983 0.336324 10 N -0.020242 -0.045611 -0.035255 -0.059082 -0.001078 -0.000269 11 H -0.010725 0.003658 0.002415 -0.004664 0.006849 0.003708 12 C 0.406643 0.406181 0.413364 0.003202 -0.000458 0.000001 13 H 0.521112 -0.028266 -0.020422 -0.000164 -0.000005 -0.000001 14 H -0.028266 0.592883 -0.040834 0.000020 0.000076 -0.000002 15 H -0.020422 -0.040834 0.544657 -0.000001 -0.000065 -0.000001 16 O -0.000164 0.000020 -0.000001 7.910243 0.287951 -0.000132 17 H -0.000005 0.000076 -0.000065 0.287951 0.326687 0.002423 18 C -0.000001 -0.000002 -0.000001 -0.000132 0.002423 4.993820 19 H 0.000002 0.000000 0.000000 0.000014 -0.000233 0.386234 20 H -0.000001 0.000000 0.000000 0.000010 0.000044 0.392241 21 H 0.000000 0.000000 0.000000 0.000011 -0.000068 0.388966 22 O 0.000011 -0.000010 -0.000002 -0.052093 0.115636 -0.088638 23 O 0.001087 -0.000201 -0.000108 -0.000186 0.001800 -0.083084 24 H -0.000003 -0.000036 -0.000000 -0.000010 0.000044 0.000087 25 N -0.000030 0.000221 0.000043 -0.000117 -0.000038 -0.000195 26 H 0.000129 -0.000434 0.000062 -0.000062 -0.000004 -0.000315 27 C -0.000149 0.000259 0.000058 -0.000000 0.000003 0.000017 28 H 0.000012 0.000181 -0.000008 0.000001 -0.000002 -0.000001 29 H 0.001227 -0.001127 0.000112 -0.000004 0.000014 0.000008 30 H -0.000022 0.000143 -0.000004 0.000000 -0.000002 -0.000006 19 20 21 22 23 24 1 C -0.000005 -0.000002 -0.000013 0.002284 0.001217 0.000052 2 O 0.000000 -0.000000 0.000000 -0.000126 -0.000062 0.001142 3 H -0.000005 -0.000000 -0.000009 0.000296 0.000188 -0.005525 4 H 0.000000 -0.000000 0.000001 0.000232 -0.000083 0.000043 5 C -0.000000 0.000000 -0.000000 -0.000014 0.000003 0.000002 6 H -0.000000 -0.000000 -0.000000 0.000015 0.000005 -0.000001 7 H -0.000000 0.000000 -0.000000 0.000008 -0.000002 -0.000000 8 H -0.000000 -0.000000 -0.000000 0.000013 0.000003 0.000001 9 C -0.036949 -0.031167 -0.023046 0.476493 0.469058 0.000307 10 N 0.000026 0.000028 0.000009 0.000307 -0.034060 -0.000006 11 H -0.000184 -0.000449 -0.000048 -0.000159 0.077065 0.000006 12 C -0.000002 0.000000 -0.000000 0.000023 -0.000408 -0.000015 13 H 0.000002 -0.000001 0.000000 0.000011 0.001087 -0.000003 14 H 0.000000 0.000000 0.000000 -0.000010 -0.000201 -0.000036 15 H 0.000000 0.000000 0.000000 -0.000002 -0.000108 -0.000000 16 O 0.000014 0.000010 0.000011 -0.052093 -0.000186 -0.000010 17 H -0.000233 0.000044 -0.000068 0.115636 0.001800 0.000044 18 C 0.386234 0.392241 0.388966 -0.088638 -0.083084 0.000087 19 H 0.550121 -0.020033 -0.018990 0.005022 0.011510 -0.000020 20 H -0.020033 0.535578 -0.019428 0.006278 0.002873 -0.000002 21 H -0.018990 -0.019428 0.540483 0.002468 0.000613 0.000013 22 O 0.005022 0.006278 0.002468 8.136606 -0.094206 -0.000039 23 O 0.011510 0.002873 0.000613 -0.094206 8.142872 0.000076 24 H -0.000020 -0.000002 0.000013 -0.000039 0.000076 0.465066 25 N -0.000030 -0.000008 0.000149 0.000030 -0.022228 0.362444 26 H 0.000387 0.000183 -0.000620 0.000421 0.051487 -0.023256 27 C -0.000003 -0.000001 -0.000005 0.000001 0.000282 -0.035619 28 H 0.000000 -0.000000 0.000001 0.000000 -0.000063 -0.005850 29 H -0.000002 -0.000000 -0.000001 -0.000002 0.000424 0.007865 30 H 0.000005 -0.000000 0.000002 0.000001 0.000001 -0.005580 25 26 27 28 29 30 1 C -0.002769 0.001720 0.000088 0.000022 0.000269 -0.000029 2 O -0.038333 0.001631 0.001215 0.000410 0.000181 -0.000101 3 H 0.127350 -0.011250 -0.009174 -0.002693 -0.002637 0.002131 4 H 0.001324 0.000055 -0.000034 0.000027 0.000019 -0.000004 5 C -0.000018 0.000041 -0.000001 -0.000000 0.000013 -0.000000 6 H 0.000014 -0.000005 -0.000000 -0.000000 -0.000001 0.000000 7 H 0.000010 -0.000003 -0.000000 -0.000000 -0.000002 0.000000 8 H -0.000027 -0.000001 0.000003 0.000003 -0.000002 -0.000000 9 C 0.001103 -0.007792 0.000106 -0.000012 0.000001 0.000036 10 N 0.000247 0.002331 -0.000235 0.000012 0.000036 -0.000025 11 H 0.001176 -0.005135 0.000088 -0.000032 -0.000058 0.000048 12 C 0.000746 -0.000560 -0.000975 -0.000056 0.000847 0.000092 13 H -0.000030 0.000129 -0.000149 0.000012 0.001227 -0.000022 14 H 0.000221 -0.000434 0.000259 0.000181 -0.001127 0.000143 15 H 0.000043 0.000062 0.000058 -0.000008 0.000112 -0.000004 16 O -0.000117 -0.000062 -0.000000 0.000001 -0.000004 0.000000 17 H -0.000038 -0.000004 0.000003 -0.000002 0.000014 -0.000002 18 C -0.000195 -0.000315 0.000017 -0.000001 0.000008 -0.000006 19 H -0.000030 0.000387 -0.000003 0.000000 -0.000002 0.000005 20 H -0.000008 0.000183 -0.000001 -0.000000 -0.000000 -0.000000 21 H 0.000149 -0.000620 -0.000005 0.000001 -0.000001 0.000002 22 O 0.000030 0.000421 0.000001 0.000000 -0.000002 0.000001 23 O -0.022228 0.051487 0.000282 -0.000063 0.000424 0.000001 24 H 0.362444 -0.023256 -0.035619 -0.005850 0.007865 -0.005580 25 N 6.623526 0.330675 0.273347 -0.029232 -0.033611 -0.029087 26 H 0.330675 0.444261 -0.037842 0.007292 -0.005792 -0.007247 27 C 0.273347 -0.037842 4.793377 0.409321 0.409738 0.415389 28 H -0.029232 0.007292 0.409321 0.543133 -0.024494 -0.029522 29 H -0.033611 -0.005792 0.409738 -0.024494 0.542707 -0.029856 30 H -0.029087 -0.007247 0.415389 -0.029522 -0.029856 0.556682 Mulliken charges: 1 1 C 0.319340 2 O -0.503345 3 H 0.347773 4 H 0.303892 5 C -0.267283 6 H 0.136961 7 H 0.153771 8 H 0.139772 9 C 0.312106 10 N -0.392595 11 H 0.246502 12 C -0.242005 13 H 0.143488 14 H 0.122302 15 H 0.140313 16 O -0.388902 17 H 0.304275 18 C -0.331289 19 H 0.123134 20 H 0.133855 21 H 0.129513 22 O -0.510859 23 O -0.525874 24 H 0.238812 25 N -0.566685 26 H 0.259645 27 C -0.219254 28 H 0.131551 29 H 0.134129 30 H 0.126955 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.319340 2 O 0.148321 5 C 0.163222 9 C 0.312106 10 N -0.146093 12 C 0.164098 16 O -0.084627 18 C 0.055214 22 O -0.510859 23 O -0.525874 25 N -0.068228 27 C 0.173380 APT charges: 1 1 C 1.721913 2 O -1.166066 3 H 0.753259 4 H 0.301718 5 C -0.075383 6 H 0.027978 7 H 0.014559 8 H 0.020960 9 C 1.410392 10 N -0.967769 11 H 0.433859 12 C 0.378931 13 H 0.015744 14 H -0.049016 15 H -0.025495 16 O -1.163423 17 H 0.813324 18 C -0.100127 19 H -0.006934 20 H 0.006543 21 H 0.005533 22 O -1.183223 23 O -1.204181 24 H 0.152132 25 N -0.692403 26 H 0.335818 27 C 0.319376 28 H -0.019709 29 H -0.001703 30 H -0.056606 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.721913 2 O -0.111089 5 C -0.011885 9 C 1.410392 10 N -0.533910 12 C 0.320162 16 O -0.350099 18 C -0.094986 22 O -1.183223 23 O -1.204181 25 N -0.204453 27 C 0.241358 Electronic spatial extent (au): = 2762.2640 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2755 Y= 5.1975 Z= -1.7767 Tot= 6.3953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.7602 YY= -73.7601 ZZ= -70.0974 XY= 5.2296 XZ= -3.6331 YZ= -3.8156 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7791 YY= -2.2209 ZZ= 1.4418 XY= 5.2296 XZ= -3.6331 YZ= -3.8156 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.4749 YYY= 42.5252 ZZZ= -24.0918 XYY= -2.6441 XXY= -6.5011 XXZ= -1.4423 XZZ= -8.2151 YZZ= 5.8871 YYZ= -1.5812 XYZ= -11.7407 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1862.5005 YYYY= -1171.4050 ZZZZ= -372.8231 XXXY= 22.8319 XXXZ= -11.0611 YYYX= 24.8735 YYYZ= -36.8396 ZZZX= 9.5085 ZZZY= 1.7443 XXYY= -516.4583 XXZZ= -380.1058 YYZZ= -262.5701 XXYZ= -9.1816 YYXZ= 1.3067 ZZXY= 11.7278 N-N= 8.292439632878D+02 E-N=-3.182474759667D+03 KE= 6.475105857453D+02 Exact polarizability: 130.897 4.495 122.685 -0.969 8.269 106.259 Approx polarizability: 110.515 2.050 113.875 0.808 10.054 105.163 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002030005 -0.013484884 0.015998003 2 8 0.036876311 0.047490876 -0.009612281 3 1 -0.026114350 -0.025030330 -0.003841903 4 1 0.001198169 0.003713589 0.001155523 5 6 0.000206007 0.000729187 -0.000237908 6 1 0.000513180 0.000468293 -0.000283845 7 1 -0.000324401 0.000307319 -0.000440453 8 1 0.000295537 0.000431145 -0.000189594 9 6 -0.000015862 0.000074401 -0.000198339 10 7 0.000200815 -0.000536562 0.000760529 11 1 0.000163853 -0.000204937 0.000545978 12 6 0.000041906 -0.000071014 0.000394006 13 1 -0.000045689 0.000026034 0.000117244 14 1 0.000399398 -0.000519659 -0.000268756 15 1 -0.000137758 0.000052784 0.000136198 16 8 -0.000233816 0.000748802 0.000112242 17 1 0.000591275 0.000032308 -0.000049990 18 6 0.000027201 -0.000029057 0.000019165 19 1 0.000029387 0.000002162 0.000033038 20 1 -0.000026152 0.000028610 0.000033564 21 1 0.000116994 0.000071721 0.000041548 22 8 -0.000188241 0.000020116 0.000149212 23 8 0.000007737 -0.000169828 -0.000012201 24 1 -0.001481924 -0.001141216 -0.000042354 25 7 -0.011714057 -0.009768890 -0.002610628 26 1 -0.001137745 -0.000540927 -0.000645096 27 6 -0.000254524 -0.000884520 -0.000232509 28 1 -0.000359888 -0.000316026 -0.000131914 29 1 -0.000334769 -0.000225391 -0.000120766 30 1 -0.000328597 -0.001274106 -0.000577712 ------------------------------------------------------------------- Cartesian Forces: Max 0.047490876 RMS 0.007987998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.04876 -0.00004 0.00013 0.00038 0.00082 Eigenvalues --- 0.00093 0.00114 0.00140 0.00153 0.00224 Eigenvalues --- 0.00258 0.00334 0.00532 0.00602 0.00727 Eigenvalues --- 0.00902 0.01040 0.01279 0.01593 0.01838 Eigenvalues --- 0.01887 0.02541 0.03235 0.03635 0.04048 Eigenvalues --- 0.04304 0.04488 0.04806 0.04964 0.05356 Eigenvalues --- 0.05594 0.06482 0.07272 0.07938 0.08191 Eigenvalues --- 0.08493 0.08612 0.09091 0.09579 0.09839 Eigenvalues --- 0.09962 0.10380 0.10720 0.10829 0.11244 Eigenvalues --- 0.11850 0.13287 0.13755 0.15056 0.15827 Eigenvalues --- 0.16378 0.17453 0.17913 0.19577 0.21206 Eigenvalues --- 0.21601 0.23256 0.24523 0.30712 0.32443 Eigenvalues --- 0.34482 0.39769 0.43151 0.51610 0.60367 Eigenvalues --- 0.61315 0.65502 0.71908 0.76910 0.77561 Eigenvalues --- 0.79897 0.82852 0.83866 0.85333 0.85544 Eigenvalues --- 0.86997 0.89959 0.92408 1.04143 1.07277 Eigenvalues --- 1.07824 1.11195 1.14459 1.38429 Eigenvectors required to have negative eigenvalues: X3 Y3 Z1 Y1 Z2 1 0.53816 0.38160 -0.28523 0.26749 0.26599 Z3 X25 Y2 Y25 Y30 1 0.26345 -0.18300 -0.17594 -0.16439 -0.15019 RFO step: Lambda0=1.806776149D-02 Lambda=-3.19608679D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 B after Tr= 0.001201 0.001585 0.000169 Rot= 1.000000 -0.000100 -0.000066 -0.000108 Ang= -0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.95054 0.00203 0.00000 0.00725 0.00882 -2.94172 Y1 -1.79028 -0.01348 0.00000 0.01504 0.01601 -1.77426 Z1 -0.13371 0.01600 0.00000 0.00188 0.00208 -0.13163 X2 -3.04559 0.03688 0.00000 0.09637 0.09711 -2.94849 Y2 0.55305 0.04749 0.00000 0.08104 0.08249 0.63553 Z2 -2.51877 -0.00961 0.00000 0.03253 0.03321 -2.48556 X3 -1.42807 -0.02611 0.00000 0.10115 0.10162 -1.32645 Y3 2.00970 -0.02503 0.00000 0.06465 0.06639 2.07609 Z3 -2.24537 -0.00384 0.00000 0.04665 0.04741 -2.19796 X4 -2.67007 0.00120 0.00000 0.03341 0.03415 -2.63592 Y4 -0.39843 0.00371 0.00000 0.06580 0.06762 -0.33082 Z4 -4.02929 0.00116 0.00000 0.02907 0.02952 -3.99977 X5 -5.71208 0.00021 0.00000 0.00457 0.00629 -5.70579 Y5 -2.49007 0.00073 0.00000 0.02408 0.02445 -2.46562 Z5 -0.06043 -0.00024 0.00000 -0.01774 -0.01731 -0.07774 X6 -6.24973 0.00051 0.00000 0.00411 0.00579 -6.24394 Y6 -3.38322 0.00047 0.00000 0.01799 0.01860 -3.36462 Z6 -1.83505 -0.00028 0.00000 -0.01463 -0.01431 -1.84937 X7 -5.95371 -0.00032 0.00000 0.01258 0.01480 -5.93891 Y7 -3.85910 0.00031 0.00000 0.02099 0.02100 -3.83810 Z7 1.46725 -0.00044 0.00000 -0.01787 -0.01769 1.44955 X8 -6.92570 0.00030 0.00000 -0.00305 -0.00163 -6.92733 Y8 -0.86644 0.00043 0.00000 0.01648 0.01651 -0.84993 Z8 0.28436 -0.00019 0.00000 -0.01112 -0.01021 0.27415 X9 4.32303 -0.00002 0.00000 0.00582 0.00738 4.33041 Y9 -1.47421 0.00007 0.00000 0.00462 0.00706 -1.46715 Z9 0.37688 -0.00020 0.00000 -0.00509 -0.00578 0.37109 X10 -1.98403 0.00020 0.00000 -0.00004 0.00154 -1.98250 Y10 -0.56053 -0.00054 0.00000 -0.01699 -0.01622 -0.57675 Z10 1.90709 0.00076 0.00000 0.02707 0.02738 1.93447 X11 -0.06074 0.00016 0.00000 -0.00371 -0.00220 -0.06294 Y11 -0.27636 -0.00020 0.00000 -0.00430 -0.00310 -0.27946 Z11 1.84695 0.00055 0.00000 0.01552 0.01564 1.86258 X12 -3.40866 0.00004 0.00000 0.00095 0.00226 -3.40640 Y12 1.41469 -0.00007 0.00000 -0.00204 -0.00183 1.41286 Z12 3.16309 0.00039 0.00000 0.00694 0.00784 3.17093 X13 -2.18161 -0.00005 0.00000 -0.00232 -0.00101 -2.18262 Y13 2.28529 0.00003 0.00000 0.00260 0.00280 2.28808 Z13 4.56976 0.00012 0.00000 0.00681 0.00773 4.57749 X14 -4.06313 0.00040 0.00000 0.00844 0.00926 -4.05387 Y14 2.89398 -0.00052 0.00000 -0.00746 -0.00712 2.88686 Z14 1.86309 -0.00027 0.00000 -0.00378 -0.00250 1.86060 X15 -5.04928 -0.00014 0.00000 -0.00536 -0.00376 -5.05304 Y15 0.64313 0.00005 0.00000 0.00837 0.00803 0.65115 Z15 4.14974 0.00014 0.00000 0.00411 0.00507 4.15481 X16 -1.53827 -0.00023 0.00000 -0.00618 -0.00438 -1.54265 Y16 -3.54714 0.00075 0.00000 0.01088 0.01237 -3.53477 Z16 -1.18971 0.00011 0.00000 -0.00908 -0.00941 -1.19913 X17 0.38431 0.00059 0.00000 -0.01232 -0.01053 0.37378 Y17 -3.28173 0.00003 0.00000 0.00062 0.00248 -3.27925 Z17 -0.92747 -0.00005 0.00000 -0.00557 -0.00611 -0.93358 X18 7.18989 0.00003 0.00000 0.00570 0.00729 7.19718 Y18 -1.61740 -0.00003 0.00000 0.00006 0.00313 -1.61428 Z18 0.32556 0.00002 0.00000 0.00269 0.00159 0.32715 X19 8.02485 0.00003 0.00000 0.00570 0.00718 8.03204 Y19 -0.29034 0.00000 0.00000 -0.00026 0.00272 -0.28763 Z19 1.65897 0.00003 0.00000 0.00308 0.00214 1.66112 X20 7.80430 -0.00003 0.00000 0.00224 0.00430 7.80860 Y20 -3.53973 0.00003 0.00000 -0.00081 0.00231 -3.53743 Z20 0.75053 0.00003 0.00000 0.00329 0.00172 0.75226 X21 7.84359 0.00012 0.00000 0.00818 0.00943 7.85302 Y21 -1.17123 0.00007 0.00000 -0.00066 0.00294 -1.16830 Z21 -1.58328 0.00004 0.00000 0.00329 0.00220 -1.58108 X22 3.16007 -0.00019 0.00000 0.00571 0.00748 3.16755 Y22 -3.16776 0.00002 0.00000 -0.00112 0.00131 -3.16645 Z22 -0.82080 0.00015 0.00000 0.00645 0.00557 -0.81523 X23 3.30185 0.00001 0.00000 0.00680 0.00813 3.30998 Y23 0.31859 -0.00017 0.00000 0.01839 0.02038 0.33897 Z23 1.55445 -0.00001 0.00000 -0.02184 -0.02203 1.53241 X24 2.01385 -0.00148 0.00000 -0.08378 -0.08393 1.92992 Y24 4.40291 -0.00114 0.00000 -0.07390 -0.07125 4.33166 Z24 -3.18962 -0.00004 0.00000 -0.01062 -0.00984 -3.19946 X25 0.97089 -0.01171 0.00000 -0.08444 -0.08431 0.88658 Y25 4.06570 -0.00977 0.00000 -0.07235 -0.07024 3.99546 Z25 -1.61461 -0.00261 0.00000 -0.00793 -0.00708 -1.62169 X26 2.08506 -0.00114 0.00000 -0.05463 -0.05413 2.03093 Y26 3.00984 -0.00054 0.00000 -0.05071 -0.04860 2.96125 Z26 -0.42901 -0.00065 0.00000 -0.01045 -0.00995 -0.43896 X27 0.30303 -0.00025 0.00000 -0.03541 -0.03565 0.26738 Y27 6.47605 -0.00088 0.00000 -0.04644 -0.04472 6.43133 Z27 -0.40443 -0.00023 0.00000 -0.01416 -0.01274 -0.41716 X28 -0.93614 -0.00036 0.00000 -0.02073 -0.02137 -0.95751 Y28 7.56704 -0.00032 0.00000 -0.02694 -0.02523 7.54181 Z28 -1.63963 -0.00013 0.00000 -0.01068 -0.00887 -1.64850 X29 -0.70989 -0.00033 0.00000 -0.02258 -0.02251 -0.73239 Y29 6.09473 -0.00023 0.00000 -0.01521 -0.01406 6.08067 Z29 1.34948 -0.00012 0.00000 -0.00103 0.00046 1.34994 X30 1.95853 -0.00033 0.00000 -0.00701 -0.00744 1.95109 Y30 7.63527 -0.00127 0.00000 -0.07823 -0.07622 7.55904 Z30 0.05099 -0.00058 0.00000 -0.03714 -0.03571 0.01528 Item Value Threshold Converged? Maximum Force 0.047491 0.000450 NO RMS Force 0.007988 0.000300 NO Maximum Displacement 0.101619 0.001800 NO RMS Displacement 0.031591 0.001200 NO Predicted change in Energy=-4.703802D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556692 -0.938899 -0.069657 2 8 0 -1.560272 0.336310 -1.315301 3 1 0 -0.701929 1.098622 -1.163111 4 1 0 -1.394868 -0.175061 -2.116587 5 6 0 -3.019375 -1.304750 -0.041138 6 1 0 -3.304152 -1.780480 -0.978642 7 1 0 -3.142735 -2.031034 0.767071 8 1 0 -3.665785 -0.449763 0.145074 9 6 0 2.291553 -0.776382 0.196374 10 7 0 -1.049091 -0.305205 1.023677 11 1 0 -0.033307 -0.147881 0.985636 12 6 0 -1.802587 0.747653 1.677983 13 1 0 -1.154992 1.210800 2.422303 14 1 0 -2.145214 1.527662 0.984585 15 1 0 -2.673953 0.344575 2.198630 16 8 0 -0.816333 -1.870520 -0.634551 17 1 0 0.197795 -1.735305 -0.494030 18 6 0 3.808585 -0.854238 0.173119 19 1 0 4.250371 -0.152205 0.879025 20 1 0 4.132135 -1.871926 0.398076 21 1 0 4.155640 -0.618235 -0.836672 22 8 0 1.676197 -1.675613 -0.431400 23 8 0 1.751568 0.179375 0.810919 24 1 0 1.021269 2.292215 -1.693080 25 7 0 0.469155 2.114304 -0.858159 26 1 0 1.074723 1.567023 -0.232288 27 6 0 0.141490 3.403314 -0.220753 28 1 0 -0.506694 3.990956 -0.872349 29 1 0 -0.387567 3.217755 0.714355 30 1 0 1.032470 4.000073 0.008084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.782639 0.000000 3 H 2.465310 1.158029 0.000000 4 H 2.190789 0.964841 1.735381 0.000000 5 C 1.508013 2.538809 3.522155 2.867527 0.000000 6 H 2.141991 2.763197 3.885205 2.741834 1.089188 7 H 2.099620 3.527716 4.413375 3.849046 1.093576 8 H 2.175693 2.680260 3.590722 3.216774 1.087899 9 C 3.860851 4.284833 3.784808 4.393299 5.342428 10 N 1.361839 2.478642 2.621697 3.161923 2.452538 11 H 2.014958 2.803636 2.572536 3.387975 3.362917 12 C 2.441141 3.031117 3.066993 3.926372 2.940801 13 H 3.315484 3.859879 3.615666 4.751807 3.984026 14 H 2.746217 2.655363 2.622926 3.616566 3.136690 15 H 2.835614 3.686199 3.969731 4.530692 2.802883 16 O 1.317253 2.426307 3.017991 2.325019 2.350666 17 H 1.972962 2.838463 3.047674 2.757468 3.277296 18 C 5.371435 5.697142 5.093517 5.725379 6.846160 19 H 5.936402 6.230352 5.500924 6.390848 7.417835 20 H 5.783777 6.341567 5.884696 6.304812 7.187399 21 H 5.772511 5.814800 5.162378 5.713382 7.251553 22 O 3.335443 3.912014 3.726563 3.810900 4.726335 23 O 3.601463 3.938746 3.280466 4.312305 5.068582 24 H 4.440888 3.260772 2.162162 3.479156 5.656313 25 N 3.748045 2.736570 1.579888 3.209270 4.952504 26 H 3.637367 3.103348 2.059691 3.561505 5.004524 27 C 4.664919 3.674308 2.628879 4.331206 5.673553 28 H 5.103948 3.829187 2.913461 4.437643 5.920218 29 H 4.388542 3.714494 2.848584 4.532117 5.286798 30 H 5.577029 4.679403 3.577465 5.276167 6.675404 6 7 8 9 10 6 H 0.000000 7 H 1.770974 0.000000 8 H 1.778854 1.777886 0.000000 9 C 5.805238 5.606365 5.966506 0.000000 10 N 3.357233 2.725376 2.764042 3.473664 0.000000 11 H 4.149963 3.641781 3.740665 2.534349 1.028599 12 C 3.962804 3.216653 2.693534 4.613007 1.450649 13 H 5.013290 4.147337 3.774563 4.558763 2.065343 14 H 4.017611 3.702253 2.631944 5.061106 2.135981 15 H 3.874024 2.812940 2.414911 5.470085 2.107820 16 O 2.513115 2.720745 3.278070 3.398019 2.292185 17 H 3.535607 3.582872 4.121689 2.404166 2.429680 18 C 7.264675 7.075201 7.485359 1.519207 4.962047 19 H 7.948146 7.628928 7.955675 2.166236 5.303644 20 H 7.563206 7.285960 7.930582 2.151429 5.448954 21 H 7.551124 7.604885 7.884600 2.137058 5.536075 22 O 5.011422 4.978430 5.511063 1.257529 3.379714 23 O 5.709979 5.370477 5.494259 1.258062 2.850224 24 H 5.983856 6.487045 5.732865 3.820987 4.291125 25 N 5.424178 5.733319 4.967761 3.576204 3.420586 26 H 5.562137 5.633088 5.165486 2.675065 3.097301 27 C 6.270452 6.426046 5.429123 4.718752 4.088912 28 H 6.414557 6.775011 5.543915 5.630263 4.727167 29 H 6.029515 5.928196 4.951917 4.837263 3.597852 30 H 7.293470 7.374459 6.472512 4.943203 4.888737 11 12 13 14 15 11 H 0.000000 12 C 2.100399 0.000000 13 H 2.273368 1.089907 0.000000 14 H 2.695848 1.098458 1.774253 0.000000 15 H 2.947351 1.092165 1.762844 1.775716 0.000000 16 O 2.491108 3.629786 4.353571 3.991888 4.047755 17 H 2.182369 3.858011 4.360570 4.280531 4.452332 18 C 3.989895 6.026270 5.827547 6.463718 6.896605 19 H 4.285007 6.171416 5.784240 6.613365 7.066429 20 H 4.546259 6.612207 6.446271 7.162842 7.380902 21 H 4.592311 6.609812 6.493774 6.900914 7.535477 22 O 2.695248 4.735362 4.948801 5.183548 5.470103 23 O 1.823020 3.702264 3.479725 4.127099 4.640934 24 H 3.773821 4.660891 4.779325 4.216758 5.709061 25 N 2.961340 3.668865 3.770359 3.251889 4.728111 26 H 2.377387 3.549565 3.485021 3.442429 4.632096 27 C 3.754586 3.799627 3.670657 3.193732 4.809991 28 H 4.561379 4.324644 4.359390 3.492959 5.236794 29 H 3.395085 3.005372 2.744793 2.453316 3.960529 30 H 4.392837 4.626483 4.288762 4.142951 5.647896 16 17 18 19 20 16 O 0.000000 17 H 1.032707 0.000000 18 C 4.803648 3.776132 0.000000 19 H 5.560127 4.562331 1.089187 0.000000 20 H 5.055063 4.036528 1.091320 1.789618 0.000000 21 H 5.131237 4.126717 1.093537 1.780386 1.759800 22 O 2.508379 1.480932 2.363721 3.265632 2.599654 23 O 3.589648 2.789822 2.388821 2.521627 3.169444 24 H 4.671791 4.282143 4.599130 4.797709 5.602722 25 N 4.193007 3.876302 4.585582 4.738403 5.557479 26 H 3.943934 3.426789 3.674352 3.778294 4.644513 27 C 5.376056 5.146189 5.632892 5.543837 6.643519 28 H 5.874464 5.781825 6.571951 6.546965 7.583278 29 H 5.281470 5.131827 5.872116 5.735347 6.814146 30 H 6.188288 5.817505 5.594496 5.324925 6.651344 21 22 23 24 25 21 H 0.000000 22 O 2.725790 0.000000 23 O 3.021639 2.233835 0.000000 24 H 4.362159 4.214787 3.356701 0.000000 25 N 4.588835 4.000318 2.859083 1.016649 0.000000 26 H 3.825270 3.303954 1.863321 1.631771 1.028564 27 C 5.715384 5.309915 3.748397 2.043600 1.474855 28 H 6.556163 6.088469 4.739334 2.427755 2.115256 29 H 6.145017 5.432948 3.717118 2.938910 2.103421 30 H 5.638845 5.728956 3.969808 2.410574 2.150308 26 27 28 29 30 26 H 0.000000 27 C 2.059859 0.000000 28 H 2.964120 1.090891 0.000000 29 H 2.399862 1.090303 1.769085 0.000000 30 H 2.445259 1.096509 1.773209 1.768430 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530249 -0.988591 -0.079921 2 8 0 -1.567241 0.291287 -1.320221 3 1 0 -0.732743 1.078321 -1.161407 4 1 0 -1.383471 -0.211444 -2.122971 5 6 0 -2.981402 -1.398238 -0.058790 6 1 0 -3.248147 -1.878250 -0.999409 7 1 0 -3.086057 -2.131363 0.745873 8 1 0 -3.653879 -0.563819 0.128409 9 6 0 2.310331 -0.711949 0.202194 10 7 0 -1.046123 -0.344678 1.018080 11 1 0 -0.035374 -0.156816 0.984765 12 6 0 -1.833385 0.682298 1.673764 13 1 0 -1.202861 1.161440 2.422602 14 1 0 -2.196560 1.454664 0.982269 15 1 0 -2.694283 0.251047 2.189226 16 8 0 -0.760099 -1.895163 -0.645740 17 1 0 0.248965 -1.730218 -0.500595 18 6 0 3.829095 -0.744199 0.184688 19 1 0 4.246888 -0.032284 0.895288 20 1 0 4.182145 -1.752691 0.406678 21 1 0 4.172828 -0.493558 -0.822710 22 8 0 1.724659 -1.626511 -0.431796 23 8 0 1.739548 0.224540 0.818566 24 1 0 0.955927 2.325296 -1.679473 25 7 0 0.406164 2.127326 -0.847521 26 1 0 1.025441 1.595754 -0.221526 27 6 0 0.037521 3.403181 -0.206043 28 1 0 -0.625464 3.973930 -0.857764 29 1 0 -0.489354 3.197826 0.726155 30 1 0 0.909310 4.025387 0.028855 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8973452 0.6177653 0.4540729 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 831.2084759590 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 831.1878067244 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= 1.82D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999968 -0.001481 0.000756 -0.007763 Ang= -0.91 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-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= 14126700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2150. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2159 1657. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2150. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2148 326. Error on total polarization charges = 0.00575 SCF Done: E(RwB97XD) = -649.895528748 A.U. after 15 cycles NFock= 15 Conv=0.77D-10 -V/T= 2.0036 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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.90D+01 1.58D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 4.61D+00 3.96D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 9.05D-02 3.21D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 5.63D-04 2.93D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.56D-06 2.25D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.81D-08 1.50D-05. 83 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 8.90D-11 9.75D-07. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 4.12D-13 6.01D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.86D-15 5.43D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 642 with 93 vectors. Isotropic polarizability for W= 0.000000 119.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.26953 -19.24748 -19.18867 -19.18693 -14.44891 Alpha occ. eigenvalues -- -14.43024 -10.43122 -10.37353 -10.31556 -10.31188 Alpha occ. eigenvalues -- -10.28558 -10.26102 -1.18099 -1.13882 -1.11181 Alpha occ. eigenvalues -- -1.04663 -1.02217 -1.00751 -0.85599 -0.81098 Alpha occ. eigenvalues -- -0.79809 -0.77907 -0.69722 -0.65630 -0.62778 Alpha occ. eigenvalues -- -0.61543 -0.59749 -0.58869 -0.57534 -0.55267 Alpha occ. eigenvalues -- -0.52831 -0.52418 -0.51964 -0.51686 -0.51331 Alpha occ. eigenvalues -- -0.50812 -0.48832 -0.48689 -0.47548 -0.47066 Alpha occ. eigenvalues -- -0.46891 -0.46186 -0.44000 -0.43556 -0.39054 Alpha occ. eigenvalues -- -0.37278 -0.34420 -0.33814 -0.33033 -0.32349 Alpha virt. eigenvalues -- 0.10047 0.11689 0.12431 0.13251 0.13459 Alpha virt. eigenvalues -- 0.15228 0.16630 0.17103 0.17525 0.18851 Alpha virt. eigenvalues -- 0.19607 0.20544 0.21048 0.21201 0.22005 Alpha virt. eigenvalues -- 0.22839 0.23510 0.24556 0.26795 0.27061 Alpha virt. eigenvalues -- 0.28654 0.29524 0.30755 0.31581 0.34435 Alpha virt. eigenvalues -- 0.35976 0.37733 0.38342 0.39096 0.39827 Alpha virt. eigenvalues -- 0.40227 0.40584 0.41899 0.42662 0.43790 Alpha virt. eigenvalues -- 0.45245 0.46807 0.47913 0.50191 0.51139 Alpha virt. eigenvalues -- 0.51722 0.52422 0.53386 0.55423 0.57216 Alpha virt. eigenvalues -- 0.58104 0.58861 0.59621 0.62203 0.62838 Alpha virt. eigenvalues -- 0.64283 0.65061 0.65506 0.65930 0.66624 Alpha virt. eigenvalues -- 0.66927 0.67507 0.68224 0.68476 0.69416 Alpha virt. eigenvalues -- 0.69841 0.71295 0.72570 0.74556 0.76982 Alpha virt. eigenvalues -- 0.77468 0.78043 0.79485 0.82939 0.84506 Alpha virt. eigenvalues -- 0.85784 0.86271 0.87040 0.88513 0.91937 Alpha virt. eigenvalues -- 0.93838 0.95833 0.97420 1.00111 1.02227 Alpha virt. eigenvalues -- 1.04360 1.05912 1.07873 1.09346 1.11388 Alpha virt. eigenvalues -- 1.13006 1.14187 1.17620 1.21123 1.21930 Alpha virt. eigenvalues -- 1.23687 1.25052 1.27051 1.28680 1.30824 Alpha virt. eigenvalues -- 1.32352 1.34393 1.34870 1.40696 1.42064 Alpha virt. eigenvalues -- 1.44081 1.44601 1.46912 1.47177 1.50362 Alpha virt. eigenvalues -- 1.50906 1.52495 1.53099 1.54207 1.54534 Alpha virt. eigenvalues -- 1.55157 1.56906 1.58057 1.58387 1.59346 Alpha virt. eigenvalues -- 1.59714 1.60042 1.61160 1.62268 1.62578 Alpha virt. eigenvalues -- 1.63858 1.64631 1.65292 1.67149 1.67459 Alpha virt. eigenvalues -- 1.68744 1.70165 1.71807 1.73105 1.74752 Alpha virt. eigenvalues -- 1.77241 1.78693 1.80756 1.82873 1.83441 Alpha virt. eigenvalues -- 1.84470 1.86983 1.88786 1.90824 1.91203 Alpha virt. eigenvalues -- 1.92912 1.93689 1.94077 1.94426 1.96098 Alpha virt. eigenvalues -- 1.97446 2.01506 2.02872 2.05176 2.06397 Alpha virt. eigenvalues -- 2.09253 2.13211 2.14928 2.15325 2.17458 Alpha virt. eigenvalues -- 2.19454 2.20625 2.21739 2.24230 2.25361 Alpha virt. eigenvalues -- 2.27246 2.30929 2.33878 2.37544 2.39885 Alpha virt. eigenvalues -- 2.42102 2.43154 2.44919 2.46794 2.47466 Alpha virt. eigenvalues -- 2.47850 2.49803 2.51143 2.53605 2.54063 Alpha virt. eigenvalues -- 2.54420 2.56189 2.56670 2.58332 2.59649 Alpha virt. eigenvalues -- 2.60683 2.61991 2.62530 2.63737 2.64762 Alpha virt. eigenvalues -- 2.65766 2.65912 2.67352 2.67688 2.68755 Alpha virt. eigenvalues -- 2.71389 2.71869 2.74059 2.76457 2.78323 Alpha virt. eigenvalues -- 2.81392 2.82406 2.85415 2.86448 2.89362 Alpha virt. eigenvalues -- 2.93186 2.94209 2.95125 2.96405 2.99980 Alpha virt. eigenvalues -- 3.02043 3.04183 3.07525 3.09167 3.13091 Alpha virt. eigenvalues -- 3.15634 3.16356 3.20082 3.21445 3.22610 Alpha virt. eigenvalues -- 3.24874 3.27124 3.28450 3.35631 3.38984 Alpha virt. eigenvalues -- 3.39557 3.44766 3.46141 3.49485 3.50633 Alpha virt. eigenvalues -- 3.52666 3.62099 3.63082 3.74191 3.74274 Alpha virt. eigenvalues -- 3.83871 3.85722 3.87041 3.87926 3.89172 Alpha virt. eigenvalues -- 3.89343 3.90592 3.92410 3.95816 3.96475 Alpha virt. eigenvalues -- 4.02956 4.10885 4.14139 4.25388 4.28831 Alpha virt. eigenvalues -- 4.36643 4.78942 4.89424 4.95466 4.98520 Alpha virt. eigenvalues -- 5.02487 5.05055 5.07167 5.14892 5.20420 Alpha virt. eigenvalues -- 5.24801 5.39545 5.47971 5.65565 5.70299 Alpha virt. eigenvalues -- 5.93086 6.01988 23.83908 23.93410 23.99982 Alpha virt. eigenvalues -- 24.02534 24.06206 24.06816 35.67003 35.73441 Alpha virt. eigenvalues -- 50.01589 50.07743 50.10633 50.16429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.737571 0.054620 -0.006482 -0.009804 0.337571 -0.022057 2 O 0.054620 8.140142 0.210518 0.302571 -0.045602 0.001046 3 H -0.006482 0.210518 0.333178 -0.010771 0.002883 -0.000188 4 H -0.009804 0.302571 -0.010771 0.402798 -0.001751 0.000959 5 C 0.337571 -0.045602 0.002883 -0.001751 4.927087 0.392097 6 H -0.022057 0.001046 -0.000188 0.000959 0.392097 0.515449 7 H -0.040902 0.004169 -0.000174 -0.000306 0.401114 -0.014820 8 H -0.022072 0.000456 -0.000151 -0.000088 0.395809 -0.019867 9 C 0.005005 -0.000337 0.001056 0.000019 0.000092 -0.000004 10 N 0.389353 -0.061229 0.002390 0.004445 -0.076948 0.005669 11 H -0.032557 0.003739 0.001057 -0.000418 0.003960 -0.000084 12 C -0.056675 -0.001447 -0.000501 -0.000100 -0.007883 0.000105 13 H 0.006086 -0.000096 -0.000183 0.000037 0.000072 0.000008 14 H -0.015069 0.012716 -0.002617 -0.000467 -0.003494 0.000208 15 H -0.005792 -0.000819 0.000239 0.000004 0.004385 -0.000045 16 O 0.395232 -0.056041 0.002585 0.011401 -0.062349 0.003916 17 H -0.037157 0.006572 0.000157 0.000309 0.002806 0.000069 18 C 0.000079 -0.000002 0.000044 -0.000003 0.000001 0.000000 19 H -0.000006 0.000000 -0.000006 0.000000 -0.000000 -0.000000 20 H -0.000003 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 21 H -0.000013 0.000001 -0.000010 0.000001 -0.000000 -0.000000 22 O 0.002220 -0.000140 0.000346 0.000229 -0.000006 0.000015 23 O 0.001445 -0.000082 0.000266 -0.000093 0.000007 0.000005 24 H 0.000050 0.001607 -0.006079 0.000013 0.000003 -0.000001 25 N -0.002483 -0.053671 0.136860 0.002434 -0.000037 0.000016 26 H 0.001761 0.002023 -0.011873 0.000019 0.000045 -0.000005 27 C 0.000094 0.001728 -0.009884 -0.000061 -0.000001 -0.000000 28 H 0.000021 0.000497 -0.002657 0.000033 0.000000 -0.000000 29 H 0.000258 0.000210 -0.002684 0.000015 0.000013 -0.000001 30 H -0.000030 -0.000135 0.002281 -0.000002 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.040902 -0.022072 0.005005 0.389353 -0.032557 -0.056675 2 O 0.004169 0.000456 -0.000337 -0.061229 0.003739 -0.001447 3 H -0.000174 -0.000151 0.001056 0.002390 0.001057 -0.000501 4 H -0.000306 -0.000088 0.000019 0.004445 -0.000418 -0.000100 5 C 0.401114 0.395809 0.000092 -0.076948 0.003960 -0.007883 6 H -0.014820 -0.019867 -0.000004 0.005669 -0.000084 0.000105 7 H 0.514794 -0.019943 -0.000005 0.002494 0.000013 -0.000883 8 H -0.019943 0.525977 -0.000001 -0.003038 -0.000201 0.002077 9 C -0.000005 -0.000001 4.521410 -0.001323 -0.008581 0.000338 10 N 0.002494 -0.003038 -0.001323 6.687024 0.333616 0.297613 11 H 0.000013 -0.000201 -0.008581 0.333616 0.416370 -0.031954 12 C -0.000883 0.002077 0.000338 0.297613 -0.031954 4.815725 13 H -0.000083 0.000480 0.000023 -0.020541 -0.010758 0.406619 14 H 0.000648 -0.000619 -0.000015 -0.045543 0.003724 0.405585 15 H -0.000196 -0.001947 -0.000007 -0.035259 0.002453 0.413245 16 O 0.000818 0.003378 0.001805 -0.057725 -0.004652 0.003218 17 H -0.000345 -0.000094 -0.015642 -0.001232 0.006769 -0.000447 18 C -0.000000 0.000000 0.336584 -0.000266 0.003603 0.000001 19 H -0.000000 -0.000000 -0.036949 0.000026 -0.000177 -0.000001 20 H 0.000000 -0.000000 -0.031300 0.000028 -0.000448 0.000000 21 H -0.000000 -0.000000 -0.022971 0.000009 -0.000039 -0.000000 22 O 0.000008 0.000013 0.478484 0.000310 -0.000186 0.000024 23 O -0.000002 0.000003 0.466883 -0.033330 0.075849 -0.000418 24 H -0.000001 0.000001 0.000317 -0.000001 0.000009 -0.000010 25 N 0.000014 -0.000029 0.001184 0.000163 0.000979 0.000699 26 H -0.000004 -0.000002 -0.008317 0.002389 -0.005216 -0.000560 27 C -0.000000 0.000004 0.000110 -0.000239 0.000093 -0.001056 28 H -0.000000 0.000004 -0.000012 0.000019 -0.000032 -0.000060 29 H -0.000002 -0.000003 0.000001 -0.000021 -0.000030 0.000969 30 H 0.000000 -0.000000 0.000039 -0.000027 0.000038 0.000091 13 14 15 16 17 18 1 C 0.006086 -0.015069 -0.005792 0.395232 -0.037157 0.000079 2 O -0.000096 0.012716 -0.000819 -0.056041 0.006572 -0.000002 3 H -0.000183 -0.002617 0.000239 0.002585 0.000157 0.000044 4 H 0.000037 -0.000467 0.000004 0.011401 0.000309 -0.000003 5 C 0.000072 -0.003494 0.004385 -0.062349 0.002806 0.000001 6 H 0.000008 0.000208 -0.000045 0.003916 0.000069 0.000000 7 H -0.000083 0.000648 -0.000196 0.000818 -0.000345 -0.000000 8 H 0.000480 -0.000619 -0.001947 0.003378 -0.000094 0.000000 9 C 0.000023 -0.000015 -0.000007 0.001805 -0.015642 0.336584 10 N -0.020541 -0.045543 -0.035259 -0.057725 -0.001232 -0.000266 11 H -0.010758 0.003724 0.002453 -0.004652 0.006769 0.003603 12 C 0.406619 0.405585 0.413245 0.003218 -0.000447 0.000001 13 H 0.522128 -0.028517 -0.020285 -0.000164 -0.000007 -0.000001 14 H -0.028517 0.593272 -0.040835 0.000031 0.000069 -0.000002 15 H -0.020285 -0.040835 0.544467 -0.000005 -0.000065 -0.000001 16 O -0.000164 0.000031 -0.000005 7.904509 0.289859 -0.000130 17 H -0.000007 0.000069 -0.000065 0.289859 0.328316 0.002427 18 C -0.000001 -0.000002 -0.000001 -0.000130 0.002427 4.993676 19 H 0.000002 0.000000 0.000000 0.000014 -0.000230 0.386175 20 H -0.000001 0.000000 0.000000 0.000010 0.000044 0.392196 21 H 0.000000 0.000000 0.000000 0.000011 -0.000071 0.388950 22 O 0.000011 -0.000010 -0.000002 -0.050788 0.113149 -0.088623 23 O 0.001046 -0.000201 -0.000104 -0.000203 0.001717 -0.083174 24 H -0.000003 -0.000042 0.000000 -0.000011 0.000050 0.000082 25 N -0.000018 0.000488 0.000042 -0.000162 -0.000039 -0.000212 26 H 0.000122 -0.000489 0.000066 -0.000065 0.000013 -0.000241 27 C -0.000140 0.000172 0.000062 0.000000 0.000004 0.000018 28 H 0.000013 0.000149 -0.000007 0.000001 -0.000003 -0.000001 29 H 0.001213 -0.001139 0.000107 -0.000004 0.000016 0.000008 30 H -0.000020 0.000178 -0.000004 0.000000 -0.000003 -0.000006 19 20 21 22 23 24 1 C -0.000006 -0.000003 -0.000013 0.002220 0.001445 0.000050 2 O 0.000000 -0.000000 0.000001 -0.000140 -0.000082 0.001607 3 H -0.000006 -0.000001 -0.000010 0.000346 0.000266 -0.006079 4 H 0.000000 -0.000000 0.000001 0.000229 -0.000093 0.000013 5 C -0.000000 0.000000 -0.000000 -0.000006 0.000007 0.000003 6 H -0.000000 -0.000000 -0.000000 0.000015 0.000005 -0.000001 7 H -0.000000 0.000000 -0.000000 0.000008 -0.000002 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000013 0.000003 0.000001 9 C -0.036949 -0.031300 -0.022971 0.478484 0.466883 0.000317 10 N 0.000026 0.000028 0.000009 0.000310 -0.033330 -0.000001 11 H -0.000177 -0.000448 -0.000039 -0.000186 0.075849 0.000009 12 C -0.000001 0.000000 -0.000000 0.000024 -0.000418 -0.000010 13 H 0.000002 -0.000001 0.000000 0.000011 0.001046 -0.000003 14 H 0.000000 0.000000 0.000000 -0.000010 -0.000201 -0.000042 15 H 0.000000 0.000000 0.000000 -0.000002 -0.000104 0.000000 16 O 0.000014 0.000010 0.000011 -0.050788 -0.000203 -0.000011 17 H -0.000230 0.000044 -0.000071 0.113149 0.001717 0.000050 18 C 0.386175 0.392196 0.388950 -0.088623 -0.083174 0.000082 19 H 0.550343 -0.020033 -0.019029 0.005019 0.011513 -0.000020 20 H -0.020033 0.535614 -0.019388 0.006361 0.002925 -0.000002 21 H -0.019029 -0.019388 0.540671 0.002383 0.000605 0.000015 22 O 0.005019 0.006361 0.002383 8.135606 -0.094255 -0.000048 23 O 0.011513 0.002925 0.000605 -0.094255 8.147432 0.000103 24 H -0.000020 -0.000002 0.000015 -0.000048 0.000103 0.461663 25 N -0.000028 -0.000007 0.000147 0.000041 -0.023633 0.361008 26 H 0.000376 0.000182 -0.000627 0.000449 0.053528 -0.022194 27 C -0.000003 -0.000001 -0.000005 0.000001 0.000350 -0.034827 28 H 0.000000 -0.000000 0.000001 0.000000 -0.000065 -0.005730 29 H -0.000002 -0.000000 -0.000001 -0.000002 0.000415 0.007718 30 H 0.000006 0.000000 0.000001 0.000001 0.000027 -0.005753 25 26 27 28 29 30 1 C -0.002483 0.001761 0.000094 0.000021 0.000258 -0.000030 2 O -0.053671 0.002023 0.001728 0.000497 0.000210 -0.000135 3 H 0.136860 -0.011873 -0.009884 -0.002657 -0.002684 0.002281 4 H 0.002434 0.000019 -0.000061 0.000033 0.000015 -0.000002 5 C -0.000037 0.000045 -0.000001 0.000000 0.000013 -0.000000 6 H 0.000016 -0.000005 -0.000000 -0.000000 -0.000001 0.000000 7 H 0.000014 -0.000004 -0.000000 -0.000000 -0.000002 0.000000 8 H -0.000029 -0.000002 0.000004 0.000004 -0.000003 -0.000000 9 C 0.001184 -0.008317 0.000110 -0.000012 0.000001 0.000039 10 N 0.000163 0.002389 -0.000239 0.000019 -0.000021 -0.000027 11 H 0.000979 -0.005216 0.000093 -0.000032 -0.000030 0.000038 12 C 0.000699 -0.000560 -0.001056 -0.000060 0.000969 0.000091 13 H -0.000018 0.000122 -0.000140 0.000013 0.001213 -0.000020 14 H 0.000488 -0.000489 0.000172 0.000149 -0.001139 0.000178 15 H 0.000042 0.000066 0.000062 -0.000007 0.000107 -0.000004 16 O -0.000162 -0.000065 0.000000 0.000001 -0.000004 0.000000 17 H -0.000039 0.000013 0.000004 -0.000003 0.000016 -0.000003 18 C -0.000212 -0.000241 0.000018 -0.000001 0.000008 -0.000006 19 H -0.000028 0.000376 -0.000003 0.000000 -0.000002 0.000006 20 H -0.000007 0.000182 -0.000001 -0.000000 -0.000000 0.000000 21 H 0.000147 -0.000627 -0.000005 0.000001 -0.000001 0.000001 22 O 0.000041 0.000449 0.000001 0.000000 -0.000002 0.000001 23 O -0.023633 0.053528 0.000350 -0.000065 0.000415 0.000027 24 H 0.361008 -0.022194 -0.034827 -0.005730 0.007718 -0.005753 25 N 6.630538 0.328017 0.270092 -0.028565 -0.033233 -0.027079 26 H 0.328017 0.441037 -0.037225 0.007121 -0.005558 -0.007417 27 C 0.270092 -0.037225 4.797697 0.409435 0.410201 0.414255 28 H -0.028565 0.007121 0.409435 0.538087 -0.023942 -0.028813 29 H -0.033233 -0.005558 0.410201 -0.023942 0.537743 -0.029184 30 H -0.027079 -0.007417 0.414255 -0.028813 -0.029184 0.551542 Mulliken charges: 1 1 C 0.319736 2 O -0.523013 3 H 0.360399 4 H 0.298578 5 C -0.269876 6 H 0.137512 7 H 0.153593 8 H 0.139854 9 C 0.312117 10 N -0.388826 11 H 0.243060 12 C -0.244317 13 H 0.142959 14 H 0.121819 15 H 0.140304 16 O -0.384489 17 H 0.302988 18 C -0.331182 19 H 0.123009 20 H 0.133824 21 H 0.129360 22 O -0.510613 23 O -0.528560 24 H 0.242082 25 N -0.563528 26 H 0.262644 27 C -0.220873 28 H 0.134506 29 H 0.136920 30 H 0.130014 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.319736 2 O 0.135964 5 C 0.161083 9 C 0.312117 10 N -0.145766 12 C 0.160765 16 O -0.081501 18 C 0.055010 22 O -0.510613 23 O -0.528560 25 N -0.058802 27 C 0.180568 APT charges: 1 1 C 1.723446 2 O -1.200550 3 H 0.792508 4 H 0.294537 5 C -0.077025 6 H 0.028481 7 H 0.013574 8 H 0.021798 9 C 1.412631 10 N -0.966003 11 H 0.425820 12 C 0.376913 13 H 0.014754 14 H -0.047058 15 H -0.025261 16 O -1.157972 17 H 0.803823 18 C -0.099912 19 H -0.006976 20 H 0.006490 21 H 0.005316 22 O -1.179725 23 O -1.211646 24 H 0.155738 25 N -0.699978 26 H 0.349587 27 C 0.311927 28 H -0.016520 29 H 0.000798 30 H -0.049513 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723446 2 O -0.113505 5 C -0.013173 9 C 1.412631 10 N -0.540183 12 C 0.319348 16 O -0.354149 18 C -0.095082 22 O -1.179725 23 O -1.211646 25 N -0.194653 27 C 0.246693 Electronic spatial extent (au): = 2744.3767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1873 Y= 5.3859 Z= -1.7310 Tot= 6.4933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.1182 YY= -72.8564 ZZ= -70.3412 XY= 5.3675 XZ= -3.7591 YZ= -4.0183 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3204 YY= -1.4178 ZZ= 1.0974 XY= 5.3675 XZ= -3.7591 YZ= -4.0183 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.4041 YYY= 44.9415 ZZZ= -23.7513 XYY= -3.3503 XXY= -6.5410 XXZ= -0.9688 XZZ= -7.6111 YZZ= 6.4100 YYZ= -2.2963 XYZ= -11.8214 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1857.5652 YYYY= -1144.6331 ZZZZ= -373.9260 XXXY= 23.0342 XXXZ= -10.3509 YYYX= 23.6565 YYYZ= -37.4669 ZZZX= 8.5730 ZZZY= 0.9150 XXYY= -513.4865 XXZZ= -380.0577 YYZZ= -259.4088 XXYZ= -9.0176 YYXZ= 1.5684 ZZXY= 10.9689 N-N= 8.311878067244D+02 E-N=-3.186432722226D+03 KE= 6.475374373634D+02 Exact polarizability: 130.228 4.103 122.558 -1.175 7.866 106.217 Approx polarizability: 109.973 1.636 113.974 0.563 9.724 105.177 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001824351 -0.010404657 0.012930467 2 8 0.024179752 0.032860670 -0.008298116 3 1 -0.018061123 -0.016649299 -0.003243043 4 1 0.001998189 0.005050358 0.001016073 5 6 0.000334822 0.000910007 -0.000135432 6 1 0.000919106 0.000872493 -0.000481565 7 1 -0.000749089 0.000411690 -0.000598327 8 1 0.000595553 0.000785744 -0.000341081 9 6 -0.000019363 0.000103122 -0.000169520 10 7 0.000292855 -0.000602815 0.001020446 11 1 0.000340132 -0.000433109 0.000931552 12 6 0.000080913 -0.000135321 0.000612110 13 1 -0.000073684 0.000031110 0.000261448 14 1 0.000626325 -0.000861927 -0.000381438 15 1 -0.000175622 0.000063350 0.000226756 16 8 -0.000090463 0.001040739 0.000365466 17 1 0.001021434 0.000100389 -0.000032801 18 6 0.000026711 -0.000008558 0.000008290 19 1 0.000021235 -0.000014668 0.000033108 20 1 -0.000011779 0.000044342 0.000045828 21 1 0.000203285 0.000074145 0.000057670 22 8 -0.000303242 0.000043823 0.000168956 23 8 0.000003118 -0.000119193 -0.000097219 24 1 -0.002180397 -0.001810884 -0.000313240 25 7 -0.007006958 -0.005938759 -0.001246745 26 1 -0.001650299 -0.001018450 -0.000716656 27 6 -0.000454695 -0.001223810 -0.000251907 28 1 -0.000593691 -0.000774762 -0.000232303 29 1 -0.000529959 -0.000443646 -0.000269660 30 1 -0.000567416 -0.001952124 -0.000869115 ------------------------------------------------------------------- Cartesian Forces: Max 0.032860670 RMS 0.005552892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.06329 -0.00003 0.00018 0.00039 0.00085 Eigenvalues --- 0.00102 0.00119 0.00148 0.00164 0.00234 Eigenvalues --- 0.00259 0.00339 0.00529 0.00600 0.00758 Eigenvalues --- 0.00887 0.01116 0.01253 0.01569 0.01821 Eigenvalues --- 0.01917 0.02561 0.03251 0.03635 0.03996 Eigenvalues --- 0.04295 0.04517 0.04818 0.05015 0.05368 Eigenvalues --- 0.05667 0.06492 0.07256 0.07899 0.08149 Eigenvalues --- 0.08414 0.08665 0.09097 0.09583 0.09820 Eigenvalues --- 0.09962 0.10375 0.10704 0.10746 0.11285 Eigenvalues --- 0.11904 0.13177 0.13635 0.15027 0.15785 Eigenvalues --- 0.16475 0.17454 0.17803 0.19905 0.21384 Eigenvalues --- 0.21657 0.23247 0.24573 0.30850 0.32462 Eigenvalues --- 0.35390 0.39710 0.43441 0.51979 0.60928 Eigenvalues --- 0.61934 0.65474 0.71712 0.76905 0.77451 Eigenvalues --- 0.79808 0.82776 0.83740 0.85205 0.85527 Eigenvalues --- 0.87118 0.89104 0.92494 1.03968 1.06152 Eigenvalues --- 1.08005 1.10983 1.14307 1.38340 Eigenvectors required to have negative eigenvalues: X3 Y3 Z1 Y1 Z2 1 0.52534 0.41921 -0.29743 0.28324 0.25836 Z3 Y2 X25 Y25 Y30 1 0.25779 -0.22499 -0.16686 -0.15652 -0.13519 RFO step: Lambda0=1.110140403D-02 Lambda=-1.90018575D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 B after Tr= 0.001002 0.001255 0.000694 Rot= 1.000000 -0.000020 -0.000147 -0.000137 Ang= -0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.94172 0.00182 0.00000 0.01049 0.01194 -2.92978 Y1 -1.77426 -0.01040 0.00000 0.00740 0.00786 -1.76641 Z1 -0.13163 0.01293 0.00000 0.01143 0.01292 -0.11872 X2 -2.94849 0.02418 0.00000 0.06402 0.06410 -2.88439 Y2 0.63553 0.03286 0.00000 0.07878 0.07934 0.71487 Z2 -2.48556 -0.00830 0.00000 0.01880 0.02038 -2.46518 X3 -1.32645 -0.01806 0.00000 0.08970 0.08947 -1.23698 Y3 2.07609 -0.01665 0.00000 0.09261 0.09361 2.16971 Z3 -2.19796 -0.00324 0.00000 0.04003 0.04117 -2.15679 X4 -2.63592 0.00200 0.00000 0.03591 0.03581 -2.60011 Y4 -0.33082 0.00505 0.00000 0.08044 0.08114 -0.24967 Z4 -3.99977 0.00102 0.00000 0.01550 0.01695 -3.98282 X5 -5.70579 0.00033 0.00000 0.00708 0.00872 -5.69707 Y5 -2.46562 0.00091 0.00000 0.02522 0.02492 -2.44070 Z5 -0.07774 -0.00014 0.00000 -0.01553 -0.01326 -0.09100 X6 -6.24394 0.00092 0.00000 0.01563 0.01699 -6.22695 Y6 -3.36462 0.00087 0.00000 0.03006 0.02969 -3.33493 Z6 -1.84937 -0.00048 0.00000 -0.02030 -0.01790 -1.86726 X7 -5.93891 -0.00075 0.00000 -0.00593 -0.00346 -5.94237 Y7 -3.83810 0.00041 0.00000 0.02041 0.01998 -3.81811 Z7 1.44955 -0.00060 0.00000 -0.02091 -0.01861 1.43094 X8 -6.92733 0.00060 0.00000 0.00900 0.01030 -6.91703 Y8 -0.84993 0.00079 0.00000 0.02627 0.02563 -0.82430 Z8 0.27415 -0.00034 0.00000 -0.01609 -0.01339 0.26076 X9 4.33041 -0.00002 0.00000 0.00598 0.00749 4.33789 Y9 -1.46715 0.00010 0.00000 0.00450 0.00693 -1.46022 Z9 0.37109 -0.00017 0.00000 -0.00487 -0.00551 0.36558 X10 -1.98250 0.00029 0.00000 0.00276 0.00450 -1.97799 Y10 -0.57675 -0.00060 0.00000 -0.01629 -0.01565 -0.59240 Z10 1.93447 0.00102 0.00000 0.02831 0.02957 1.96403 X11 -0.06294 0.00034 0.00000 0.00046 0.00209 -0.06085 Y11 -0.27946 -0.00043 0.00000 -0.01085 -0.00969 -0.28914 Z11 1.86258 0.00093 0.00000 0.02551 0.02621 1.88879 X12 -3.40640 0.00008 0.00000 0.00264 0.00420 -3.40220 Y12 1.41286 -0.00014 0.00000 -0.00425 -0.00405 1.40881 Z12 3.17093 0.00061 0.00000 0.01023 0.01198 3.18291 X13 -2.18262 -0.00007 0.00000 -0.00255 -0.00082 -2.18344 Y13 2.28808 0.00003 0.00000 0.00188 0.00236 2.29044 Z13 4.57749 0.00026 0.00000 0.01085 0.01228 4.58977 X14 -4.05387 0.00063 0.00000 0.01252 0.01328 -4.04058 Y14 2.88686 -0.00086 0.00000 -0.01370 -0.01362 2.87325 Z14 1.86060 -0.00038 0.00000 -0.00496 -0.00296 1.85764 X15 -5.05304 -0.00018 0.00000 -0.00471 -0.00266 -5.05570 Y15 0.65115 0.00006 0.00000 0.00609 0.00580 0.65695 Z15 4.15481 0.00023 0.00000 0.00568 0.00789 4.16270 X16 -1.54265 -0.00009 0.00000 0.00195 0.00356 -1.53908 Y16 -3.53477 0.00104 0.00000 0.01358 0.01446 -3.52031 Z16 -1.19913 0.00037 0.00000 -0.00311 -0.00210 -1.20123 X17 0.37378 0.00102 0.00000 -0.00062 0.00100 0.37477 Y17 -3.27925 0.00010 0.00000 0.00522 0.00662 -3.27263 Z17 -0.93358 -0.00003 0.00000 -0.00237 -0.00191 -0.93549 X18 7.19718 0.00003 0.00000 0.00542 0.00696 7.20414 Y18 -1.61428 -0.00001 0.00000 0.00001 0.00321 -1.61106 Z18 0.32715 0.00001 0.00000 0.00364 0.00214 0.32929 X19 8.03204 0.00002 0.00000 0.00451 0.00608 8.03812 Y19 -0.28763 -0.00001 0.00000 -0.00068 0.00271 -0.28492 Z19 1.66112 0.00003 0.00000 0.00478 0.00309 1.66421 X20 7.80860 -0.00001 0.00000 0.00157 0.00376 7.81237 Y20 -3.53743 0.00004 0.00000 -0.00093 0.00243 -3.53500 Z20 0.75226 0.00005 0.00000 0.00419 0.00244 0.75469 X21 7.85302 0.00020 0.00000 0.00936 0.01021 7.86324 Y21 -1.16830 0.00007 0.00000 -0.00025 0.00322 -1.16508 Z21 -1.58108 0.00006 0.00000 0.00483 0.00316 -1.57792 X22 3.16755 -0.00030 0.00000 0.00610 0.00773 3.17528 Y22 -3.16645 0.00004 0.00000 -0.00138 0.00078 -3.16567 Z22 -0.81523 0.00017 0.00000 0.00664 0.00627 -0.80896 X23 3.30998 0.00000 0.00000 0.00591 0.00726 3.31724 Y23 0.33897 -0.00012 0.00000 0.01767 0.01978 0.35875 Z23 1.53241 -0.00010 0.00000 -0.02188 -0.02215 1.51027 X24 1.92992 -0.00218 0.00000 -0.08210 -0.08320 1.84671 Y24 4.33166 -0.00181 0.00000 -0.07904 -0.07715 4.25450 Z24 -3.19946 -0.00031 0.00000 -0.01735 -0.01703 -3.21649 X25 0.88658 -0.00701 0.00000 -0.07005 -0.07060 0.81598 Y25 3.99546 -0.00594 0.00000 -0.06762 -0.06608 3.92937 Z25 -1.62169 -0.00125 0.00000 -0.00607 -0.00546 -1.62715 X26 2.03093 -0.00165 0.00000 -0.05287 -0.05280 1.97814 Y26 2.96125 -0.00102 0.00000 -0.05982 -0.05800 2.90324 Z26 -0.43896 -0.00072 0.00000 -0.01039 -0.01016 -0.44912 X27 0.26738 -0.00045 0.00000 -0.03562 -0.03648 0.23089 Y27 6.43133 -0.00122 0.00000 -0.04980 -0.04846 6.38287 Z27 -0.41716 -0.00025 0.00000 -0.01476 -0.01388 -0.43104 X28 -0.95751 -0.00059 0.00000 -0.02479 -0.02632 -0.98384 Y28 7.54181 -0.00077 0.00000 -0.03818 -0.03713 7.50468 Z28 -1.64850 -0.00023 0.00000 -0.01403 -0.01275 -1.66125 X29 -0.73239 -0.00053 0.00000 -0.02504 -0.02530 -0.75769 Y29 6.08067 -0.00044 0.00000 -0.02488 -0.02389 6.05679 Z29 1.34994 -0.00027 0.00000 -0.00489 -0.00373 1.34620 X30 1.95109 -0.00057 0.00000 -0.01276 -0.01380 1.93728 Y30 7.55904 -0.00195 0.00000 -0.07851 -0.07672 7.48232 Z30 0.01528 -0.00087 0.00000 -0.03605 -0.03563 -0.02036 Item Value Threshold Converged? Maximum Force 0.032861 0.000450 NO RMS Force 0.005553 0.000300 NO Maximum Displacement 0.093613 0.001800 NO RMS Displacement 0.031586 0.001200 NO Predicted change in Energy=-3.058003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550374 -0.934741 -0.062822 2 8 0 -1.526353 0.378296 -1.304519 3 1 0 -0.654583 1.148160 -1.141323 4 1 0 -1.375920 -0.132122 -2.107619 5 6 0 -3.014759 -1.291562 -0.048153 6 1 0 -3.295159 -1.764770 -0.988114 7 1 0 -3.144566 -2.020459 0.757221 8 1 0 -3.660333 -0.436202 0.137989 9 6 0 2.295514 -0.772716 0.193456 10 7 0 -1.046709 -0.313487 1.039323 11 1 0 -0.032199 -0.153008 0.999505 12 6 0 -1.800366 0.745512 1.684323 13 1 0 -1.155425 1.212047 2.428800 14 1 0 -2.138185 1.520457 0.983019 15 1 0 -2.675362 0.347644 2.202804 16 8 0 -0.814449 -1.862870 -0.635665 17 1 0 0.198322 -1.731803 -0.495042 18 6 0 3.812266 -0.852537 0.174254 19 1 0 4.253588 -0.150773 0.880662 20 1 0 4.134127 -1.870641 0.399367 21 1 0 4.161045 -0.616534 -0.834999 22 8 0 1.680286 -1.675202 -0.428081 23 8 0 1.755407 0.189840 0.799199 24 1 0 0.977239 2.251387 -1.702094 25 7 0 0.431797 2.079336 -0.861049 26 1 0 1.046784 1.536329 -0.237664 27 6 0 0.122183 3.377668 -0.228097 28 1 0 -0.520623 3.971308 -0.879094 29 1 0 -0.400954 3.205115 0.712380 30 1 0 1.025166 3.959472 -0.010773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.807334 0.000000 3 H 2.510794 1.174439 0.000000 4 H 2.203594 0.963393 1.758742 0.000000 5 C 1.507301 2.565586 3.566187 2.876020 0.000000 6 H 2.142286 2.796698 3.934625 2.757229 1.089072 7 H 2.095877 3.552943 4.454731 3.860211 1.093969 8 H 2.177336 2.701501 3.630616 3.217726 1.087683 9 C 3.857822 4.263265 3.764901 4.380038 5.341028 10 N 1.361748 2.490424 2.654315 3.169308 2.452031 11 H 2.011094 2.797017 2.581384 3.385297 3.359993 12 C 2.436855 3.023757 3.075585 3.915255 2.936987 13 H 3.312531 3.843227 3.605649 4.736507 3.982521 14 H 2.732636 2.629011 2.617730 3.586657 3.120760 15 H 2.836048 3.690863 3.988428 4.527523 2.805173 16 O 1.315735 2.444789 3.057376 2.340381 2.347962 17 H 1.969787 2.842933 3.072346 2.763624 3.273745 18 C 5.368507 5.674730 5.068162 5.713423 6.844740 19 H 5.932179 6.201826 5.464961 6.373502 7.415724 20 H 5.779540 6.324711 5.866739 6.298257 7.186249 21 H 5.772160 5.792809 5.137923 5.701947 7.250307 22 O 3.334496 3.907368 3.732519 3.813441 4.725989 23 O 3.596659 3.902703 3.239144 4.284677 5.066265 24 H 4.384912 3.151906 2.048028 3.373859 5.587849 25 N 3.694703 2.631455 1.458035 3.116460 4.889018 26 H 3.589149 3.016663 1.965178 3.485678 4.952677 27 C 4.628352 3.587840 2.531414 4.253886 5.628010 28 H 5.078977 3.755292 2.838463 4.367945 5.882939 29 H 4.365835 3.650385 2.780577 4.476617 5.256471 30 H 5.530772 4.583542 3.464561 5.186822 6.625386 6 7 8 9 10 6 H 0.000000 7 H 1.770381 0.000000 8 H 1.779481 1.777451 0.000000 9 C 5.799648 5.609739 5.965605 0.000000 10 N 3.357417 2.719254 2.767398 3.478051 0.000000 11 H 4.146723 3.637705 3.739754 2.540079 1.027895 12 C 3.959525 3.212006 2.692039 4.615619 1.451035 13 H 5.011507 4.147282 3.773474 4.565635 2.066330 14 H 4.002083 3.688071 2.619069 5.053686 2.134909 15 H 3.876648 2.813854 2.418273 5.477435 2.107912 16 O 2.507542 2.719267 3.276123 3.398198 2.293494 17 H 3.528260 3.581395 4.119287 2.406677 2.432282 18 C 7.259391 7.078235 7.484276 1.518972 4.964731 19 H 7.942348 7.631753 7.953816 2.166360 5.305167 20 H 7.558479 7.289025 7.929662 2.151356 5.447507 21 H 7.545653 7.607768 7.883729 2.135958 5.543070 22 O 5.007666 4.980295 5.511603 1.256700 3.382904 23 O 5.702912 5.375586 5.491755 1.259029 2.857071 24 H 5.907002 6.425432 5.667108 3.804754 4.265010 25 N 5.355698 5.676045 4.906276 3.566458 3.394553 26 H 5.505715 5.586408 5.117514 2.660241 3.071682 27 C 6.220975 6.386100 5.383963 4.703909 4.073977 28 H 6.372796 6.742690 5.506213 5.620210 4.724040 29 H 5.997321 5.902206 4.920637 4.833567 3.592276 30 H 7.237911 7.330488 6.426351 4.903988 4.863491 11 12 13 14 15 11 H 0.000000 12 C 2.098268 0.000000 13 H 2.273301 1.089885 0.000000 14 H 2.689969 1.098403 1.775166 0.000000 15 H 2.947014 1.092125 1.763086 1.775365 0.000000 16 O 2.491851 3.627400 4.354575 3.977350 4.050466 17 H 2.186184 3.857651 4.364371 4.268620 4.456515 18 C 3.993781 6.027911 5.832961 6.457017 6.902518 19 H 4.287435 6.172484 5.788906 6.607439 7.071550 20 H 4.546284 6.611624 6.449878 7.154166 7.385276 21 H 4.600387 6.613666 6.500842 6.895812 7.542834 22 O 2.699570 4.736776 4.953709 5.175341 5.475868 23 O 1.831176 3.706176 3.489047 4.118785 4.650454 24 H 3.754826 4.631476 4.763692 4.177315 5.675734 25 N 2.942841 3.638758 3.754273 3.212124 4.694719 26 H 2.355558 3.525010 3.473459 3.410916 4.606867 27 C 3.741192 3.779126 3.658046 3.166276 4.787127 28 H 4.558253 4.314465 4.354154 3.477160 5.222253 29 H 3.390489 2.992102 2.736356 2.435013 3.944545 30 H 4.364765 4.602882 4.272568 4.116213 5.624867 16 17 18 19 20 16 O 0.000000 17 H 1.030853 0.000000 18 C 4.804501 3.779107 0.000000 19 H 5.560173 4.564800 1.089152 0.000000 20 H 5.055665 4.038540 1.091241 1.789934 0.000000 21 H 5.133091 4.130687 1.093588 1.780165 1.759878 22 O 2.510381 1.484555 2.363244 3.264748 2.596960 23 O 3.588400 2.791466 2.389095 2.522610 3.172342 24 H 4.612431 4.234322 4.603520 4.814090 5.601178 25 N 4.140641 3.835785 4.592961 4.755315 5.558616 26 H 3.895785 3.386269 3.677532 3.792170 4.641653 27 C 5.339160 5.117006 5.627897 5.545065 6.635823 28 H 5.846642 5.761063 6.569090 6.548388 7.578227 29 H 5.260482 5.117632 5.874125 5.740650 6.813827 30 H 6.137942 5.771377 5.563955 5.302026 6.619975 21 22 23 24 25 21 H 0.000000 22 O 2.727733 0.000000 23 O 3.017935 2.233885 0.000000 24 H 4.371892 4.187539 3.333464 0.000000 25 N 4.601704 3.980294 2.842280 1.017087 0.000000 26 H 3.832786 3.278950 1.841267 1.631164 1.030375 27 C 5.712651 5.291425 3.726259 2.042620 1.477212 28 H 6.555018 6.077046 4.721915 2.424675 2.118252 29 H 6.149083 5.426758 3.708007 2.939166 2.106308 30 H 5.608290 5.687959 3.924211 2.404250 2.147084 26 27 28 29 30 26 H 0.000000 27 C 2.060463 0.000000 28 H 2.966028 1.090599 0.000000 29 H 2.404866 1.089929 1.770356 0.000000 30 H 2.433838 1.095948 1.773016 1.768000 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510454 -1.007513 -0.079582 2 8 0 -1.538540 0.315316 -1.310757 3 1 0 -0.702792 1.121872 -1.136695 4 1 0 -1.361366 -0.181372 -2.117005 5 6 0 -2.957542 -1.429269 -0.075813 6 1 0 -3.211718 -1.906853 -1.021003 7 1 0 -3.058906 -2.169727 0.723072 8 1 0 -3.641539 -0.605030 0.113485 9 6 0 2.323021 -0.676543 0.199206 10 7 0 -1.040672 -0.373410 1.030182 11 1 0 -0.034127 -0.167616 0.997233 12 6 0 -1.844087 0.645728 1.679323 13 1 0 -1.224430 1.134457 2.430999 14 1 0 -2.212469 1.410528 0.982282 15 1 0 -2.703155 0.205117 2.189814 16 8 0 -0.730955 -1.897289 -0.655637 17 1 0 0.274230 -1.722416 -0.508394 18 6 0 3.841901 -0.688613 0.187755 19 1 0 4.247862 0.026349 0.902092 20 1 0 4.207636 -1.693173 0.406625 21 1 0 4.185032 -0.429145 -0.817666 22 8 0 1.751834 -1.600451 -0.432803 23 8 0 1.737440 0.256075 0.809511 24 1 0 0.881133 2.301152 -1.679743 25 7 0 0.339558 2.098179 -0.843104 26 1 0 0.974897 1.578049 -0.220624 27 6 0 -0.030862 3.376270 -0.201675 28 1 0 -0.696107 3.945966 -0.851522 29 1 0 -0.550647 3.172983 0.734510 30 1 0 0.844166 3.995909 0.025205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9066743 0.6191909 0.4572815 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 832.8816992995 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 832.8608722333 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= 1.85D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.001945 0.000391 -0.007523 Ang= -0.89 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-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= 14048688. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2153. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 2153 1499. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2153. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-15 for 1512 951. Error on total polarization charges = 0.00573 SCF Done: E(RwB97XD) = -649.898490815 A.U. after 15 cycles NFock= 15 Conv=0.91D-10 -V/T= 2.0036 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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.91D+01 1.71D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 4.61D+00 4.27D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 9.11D-02 3.36D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 5.65D-04 2.86D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.57D-06 2.00D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.80D-08 1.35D-05. 84 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 8.95D-11 1.09D-06. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 4.19D-13 5.81D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.92D-15 5.20D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 643 with 93 vectors. Isotropic polarizability for W= 0.000000 119.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.25263 -19.24730 -19.18917 -19.18770 -14.45580 Alpha occ. eigenvalues -- -14.42999 -10.42909 -10.37421 -10.31910 -10.31133 Alpha occ. eigenvalues -- -10.28436 -10.26141 -1.17816 -1.13912 -1.09967 Alpha occ. eigenvalues -- -1.04718 -1.02169 -1.01472 -0.85444 -0.81145 Alpha occ. eigenvalues -- -0.79732 -0.78403 -0.69594 -0.65406 -0.62666 Alpha occ. eigenvalues -- -0.61693 -0.59511 -0.58639 -0.57455 -0.55602 Alpha occ. eigenvalues -- -0.52860 -0.52490 -0.52015 -0.51740 -0.51287 Alpha occ. eigenvalues -- -0.50725 -0.48620 -0.48471 -0.47786 -0.47010 Alpha occ. eigenvalues -- -0.46605 -0.46210 -0.44018 -0.43543 -0.38572 Alpha occ. eigenvalues -- -0.37471 -0.34474 -0.33793 -0.33046 -0.32375 Alpha virt. eigenvalues -- 0.10142 0.11538 0.12338 0.13343 0.13458 Alpha virt. eigenvalues -- 0.15242 0.16750 0.17036 0.17595 0.18727 Alpha virt. eigenvalues -- 0.19718 0.20611 0.21048 0.21322 0.21950 Alpha virt. eigenvalues -- 0.22795 0.23543 0.24504 0.26854 0.27121 Alpha virt. eigenvalues -- 0.28726 0.30576 0.31366 0.31827 0.34580 Alpha virt. eigenvalues -- 0.36021 0.37507 0.38287 0.39171 0.39814 Alpha virt. eigenvalues -- 0.40241 0.40599 0.41847 0.42573 0.43690 Alpha virt. eigenvalues -- 0.45356 0.46774 0.48001 0.50181 0.51187 Alpha virt. eigenvalues -- 0.51666 0.52324 0.53850 0.55532 0.57340 Alpha virt. eigenvalues -- 0.58143 0.58958 0.59623 0.62192 0.62914 Alpha virt. eigenvalues -- 0.64080 0.64942 0.65501 0.65926 0.66763 Alpha virt. eigenvalues -- 0.66982 0.67529 0.68177 0.68446 0.69497 Alpha virt. eigenvalues -- 0.69913 0.71258 0.72690 0.74688 0.77055 Alpha virt. eigenvalues -- 0.77488 0.77944 0.79180 0.82918 0.84442 Alpha virt. eigenvalues -- 0.85834 0.86354 0.87207 0.88478 0.91922 Alpha virt. eigenvalues -- 0.93846 0.95735 0.97599 1.00316 1.02551 Alpha virt. eigenvalues -- 1.04788 1.06214 1.07959 1.09350 1.11947 Alpha virt. eigenvalues -- 1.13088 1.13909 1.17837 1.21262 1.22310 Alpha virt. eigenvalues -- 1.23653 1.24965 1.27588 1.28723 1.31058 Alpha virt. eigenvalues -- 1.33778 1.34252 1.35682 1.40533 1.43189 Alpha virt. eigenvalues -- 1.44227 1.44796 1.46744 1.47599 1.50552 Alpha virt. eigenvalues -- 1.50906 1.52392 1.52985 1.54367 1.54522 Alpha virt. eigenvalues -- 1.55111 1.57074 1.57990 1.58456 1.59400 Alpha virt. eigenvalues -- 1.59818 1.60130 1.61254 1.62306 1.62580 Alpha virt. eigenvalues -- 1.64068 1.64628 1.65850 1.67274 1.67505 Alpha virt. eigenvalues -- 1.68642 1.70961 1.72381 1.73113 1.74798 Alpha virt. eigenvalues -- 1.77164 1.79120 1.80963 1.83001 1.83648 Alpha virt. eigenvalues -- 1.84982 1.87326 1.89168 1.90851 1.91405 Alpha virt. eigenvalues -- 1.93018 1.93626 1.94591 1.95186 1.96263 Alpha virt. eigenvalues -- 1.97605 2.01753 2.02233 2.05264 2.06567 Alpha virt. eigenvalues -- 2.09922 2.13379 2.14985 2.15384 2.17496 Alpha virt. eigenvalues -- 2.20410 2.20896 2.21877 2.24193 2.25502 Alpha virt. eigenvalues -- 2.27600 2.30927 2.33656 2.37808 2.40062 Alpha virt. eigenvalues -- 2.42275 2.43256 2.45195 2.46886 2.47609 Alpha virt. eigenvalues -- 2.47832 2.49828 2.51169 2.53680 2.54251 Alpha virt. eigenvalues -- 2.54441 2.56332 2.56785 2.58190 2.59593 Alpha virt. eigenvalues -- 2.60751 2.62001 2.62801 2.63873 2.64832 Alpha virt. eigenvalues -- 2.65920 2.66119 2.68169 2.68394 2.70444 Alpha virt. eigenvalues -- 2.71565 2.72373 2.74161 2.76856 2.78610 Alpha virt. eigenvalues -- 2.80902 2.82889 2.85360 2.87108 2.89692 Alpha virt. eigenvalues -- 2.93118 2.94865 2.96234 2.96997 3.00403 Alpha virt. eigenvalues -- 3.02174 3.04207 3.07287 3.09893 3.14006 Alpha virt. eigenvalues -- 3.15576 3.16206 3.20148 3.21448 3.22997 Alpha virt. eigenvalues -- 3.24958 3.27082 3.28336 3.35757 3.38976 Alpha virt. eigenvalues -- 3.39524 3.44625 3.46167 3.49386 3.50832 Alpha virt. eigenvalues -- 3.53307 3.62238 3.63085 3.73088 3.74227 Alpha virt. eigenvalues -- 3.84113 3.86407 3.87044 3.88147 3.89083 Alpha virt. eigenvalues -- 3.89167 3.90720 3.93179 3.95775 3.96611 Alpha virt. eigenvalues -- 4.02939 4.11139 4.14287 4.25620 4.28875 Alpha virt. eigenvalues -- 4.46279 4.78380 4.88841 4.95633 4.98415 Alpha virt. eigenvalues -- 5.02998 5.05470 5.07719 5.14837 5.20382 Alpha virt. eigenvalues -- 5.24895 5.42379 5.48217 5.68868 5.71904 Alpha virt. eigenvalues -- 5.93105 6.01894 23.84318 23.93344 23.99671 Alpha virt. eigenvalues -- 24.02603 24.06333 24.06793 35.66304 35.73511 Alpha virt. eigenvalues -- 50.03037 50.07886 50.10775 50.16379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.727475 0.064786 -0.005849 -0.010329 0.337618 -0.022303 2 O 0.064786 8.178779 0.202776 0.301389 -0.041680 0.001000 3 H -0.005849 0.202776 0.324550 -0.011563 0.002570 -0.000194 4 H -0.010329 0.301389 -0.011563 0.412446 -0.001943 0.000955 5 C 0.337618 -0.041680 0.002570 -0.001943 4.925682 0.392819 6 H -0.022303 0.001000 -0.000194 0.000955 0.392819 0.514799 7 H -0.041055 0.004150 -0.000177 -0.000296 0.399814 -0.015099 8 H -0.021892 0.000488 -0.000091 -0.000110 0.395950 -0.019566 9 C 0.004979 -0.000341 0.001080 0.000029 0.000092 -0.000004 10 N 0.387799 -0.061062 0.002526 0.004488 -0.076622 0.005588 11 H -0.032462 0.003766 0.000882 -0.000416 0.004108 -0.000100 12 C -0.056593 -0.002258 -0.000637 -0.000025 -0.007790 0.000093 13 H 0.006063 -0.000092 -0.000161 0.000035 0.000087 0.000008 14 H -0.015065 0.013431 -0.002727 -0.000502 -0.003567 0.000209 15 H -0.005711 -0.000778 0.000225 0.000002 0.004287 -0.000043 16 O 0.393274 -0.054408 0.002589 0.011088 -0.061974 0.004029 17 H -0.037019 0.006785 0.000137 0.000213 0.002915 0.000085 18 C 0.000084 -0.000002 0.000053 -0.000002 0.000001 0.000000 19 H -0.000007 0.000000 -0.000007 0.000000 -0.000000 -0.000000 20 H -0.000003 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 21 H -0.000013 0.000001 -0.000011 0.000001 -0.000000 -0.000000 22 O 0.002099 -0.000143 0.000359 0.000226 -0.000003 0.000014 23 O 0.001654 -0.000096 0.000305 -0.000101 0.000012 0.000005 24 H 0.000039 0.002150 -0.006604 -0.000029 0.000004 -0.000001 25 N -0.001820 -0.072393 0.149668 0.003943 -0.000054 0.000019 26 H 0.001764 0.002411 -0.012068 -0.000023 0.000045 -0.000006 27 C 0.000085 0.002328 -0.010916 -0.000098 -0.000000 -0.000000 28 H 0.000018 0.000607 -0.002710 0.000041 0.000000 -0.000000 29 H 0.000242 0.000252 -0.002805 0.000010 0.000013 -0.000001 30 H -0.000030 -0.000176 0.002453 -0.000000 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.041055 -0.021892 0.004979 0.387799 -0.032462 -0.056593 2 O 0.004150 0.000488 -0.000341 -0.061062 0.003766 -0.002258 3 H -0.000177 -0.000091 0.001080 0.002526 0.000882 -0.000637 4 H -0.000296 -0.000110 0.000029 0.004488 -0.000416 -0.000025 5 C 0.399814 0.395950 0.000092 -0.076622 0.004108 -0.007790 6 H -0.015099 -0.019566 -0.000004 0.005588 -0.000100 0.000093 7 H 0.518456 -0.020337 -0.000005 0.002583 0.000019 -0.000935 8 H -0.020337 0.525713 -0.000001 -0.002901 -0.000192 0.002067 9 C -0.000005 -0.000001 4.522058 -0.001334 -0.008246 0.000333 10 N 0.002583 -0.002901 -0.001334 6.679906 0.335496 0.297943 11 H 0.000019 -0.000192 -0.008246 0.335496 0.418785 -0.032287 12 C -0.000935 0.002067 0.000333 0.297943 -0.032287 4.819329 13 H -0.000087 0.000485 0.000023 -0.020767 -0.010758 0.406505 14 H 0.000696 -0.000632 -0.000014 -0.045676 0.003799 0.405206 15 H -0.000183 -0.001905 -0.000008 -0.035090 0.002480 0.413214 16 O 0.000699 0.003367 0.001792 -0.056922 -0.004593 0.003215 17 H -0.000370 -0.000107 -0.015499 -0.001336 0.006704 -0.000451 18 C -0.000000 0.000000 0.336648 -0.000261 0.003472 0.000001 19 H -0.000000 -0.000000 -0.036970 0.000025 -0.000167 -0.000002 20 H 0.000000 -0.000000 -0.031387 0.000029 -0.000447 0.000000 21 H -0.000000 -0.000000 -0.022828 0.000008 -0.000028 -0.000000 22 O 0.000008 0.000013 0.480018 0.000343 -0.000215 0.000025 23 O -0.000001 0.000003 0.464427 -0.032651 0.074303 -0.000398 24 H -0.000001 0.000001 0.000324 0.000004 0.000016 -0.000003 25 N 0.000018 -0.000032 0.001285 0.000018 0.000798 0.000642 26 H -0.000004 -0.000003 -0.008903 0.002434 -0.005203 -0.000569 27 C -0.000001 0.000005 0.000115 -0.000245 0.000084 -0.001132 28 H -0.000000 0.000004 -0.000012 0.000027 -0.000033 -0.000066 29 H -0.000002 -0.000005 0.000001 -0.000086 0.000004 0.001113 30 H 0.000000 -0.000000 0.000040 -0.000028 0.000026 0.000089 13 14 15 16 17 18 1 C 0.006063 -0.015065 -0.005711 0.393274 -0.037019 0.000084 2 O -0.000092 0.013431 -0.000778 -0.054408 0.006785 -0.000002 3 H -0.000161 -0.002727 0.000225 0.002589 0.000137 0.000053 4 H 0.000035 -0.000502 0.000002 0.011088 0.000213 -0.000002 5 C 0.000087 -0.003567 0.004287 -0.061974 0.002915 0.000001 6 H 0.000008 0.000209 -0.000043 0.004029 0.000085 0.000000 7 H -0.000087 0.000696 -0.000183 0.000699 -0.000370 -0.000000 8 H 0.000485 -0.000632 -0.001905 0.003367 -0.000107 0.000000 9 C 0.000023 -0.000014 -0.000008 0.001792 -0.015499 0.336648 10 N -0.020767 -0.045676 -0.035090 -0.056922 -0.001336 -0.000261 11 H -0.010758 0.003799 0.002480 -0.004593 0.006704 0.003472 12 C 0.406505 0.405206 0.413214 0.003215 -0.000451 0.000001 13 H 0.523186 -0.028702 -0.020196 -0.000166 -0.000007 -0.000002 14 H -0.028702 0.592749 -0.040609 0.000044 0.000057 -0.000002 15 H -0.020196 -0.040609 0.543629 -0.000008 -0.000061 -0.000000 16 O -0.000166 0.000044 -0.000008 7.898166 0.291096 -0.000130 17 H -0.000007 0.000057 -0.000061 0.291096 0.329366 0.002428 18 C -0.000002 -0.000002 -0.000000 -0.000130 0.002428 4.993548 19 H 0.000002 0.000000 0.000000 0.000014 -0.000228 0.386215 20 H -0.000001 0.000000 0.000000 0.000010 0.000045 0.392152 21 H 0.000000 0.000000 0.000000 0.000011 -0.000074 0.388927 22 O 0.000010 -0.000010 -0.000002 -0.050194 0.111678 -0.088560 23 O 0.000997 -0.000200 -0.000099 -0.000226 0.001709 -0.083297 24 H -0.000004 -0.000048 0.000000 -0.000013 0.000057 0.000076 25 N -0.000006 0.000735 0.000038 -0.000221 -0.000031 -0.000231 26 H 0.000115 -0.000548 0.000070 -0.000067 0.000031 -0.000151 27 C -0.000135 0.000119 0.000067 0.000000 0.000006 0.000019 28 H 0.000015 0.000123 -0.000007 0.000001 -0.000003 -0.000001 29 H 0.001198 -0.001126 0.000103 -0.000005 0.000018 0.000008 30 H -0.000019 0.000213 -0.000005 0.000000 -0.000004 -0.000006 19 20 21 22 23 24 1 C -0.000007 -0.000003 -0.000013 0.002099 0.001654 0.000039 2 O 0.000000 -0.000000 0.000001 -0.000143 -0.000096 0.002150 3 H -0.000007 -0.000001 -0.000011 0.000359 0.000305 -0.006604 4 H 0.000000 -0.000000 0.000001 0.000226 -0.000101 -0.000029 5 C -0.000000 0.000000 -0.000000 -0.000003 0.000012 0.000004 6 H -0.000000 -0.000000 -0.000000 0.000014 0.000005 -0.000001 7 H -0.000000 0.000000 -0.000000 0.000008 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000013 0.000003 0.000001 9 C -0.036970 -0.031387 -0.022828 0.480018 0.464427 0.000324 10 N 0.000025 0.000029 0.000008 0.000343 -0.032651 0.000004 11 H -0.000167 -0.000447 -0.000028 -0.000215 0.074303 0.000016 12 C -0.000002 0.000000 -0.000000 0.000025 -0.000398 -0.000003 13 H 0.000002 -0.000001 0.000000 0.000010 0.000997 -0.000004 14 H 0.000000 0.000000 0.000000 -0.000010 -0.000200 -0.000048 15 H 0.000000 0.000000 0.000000 -0.000002 -0.000099 0.000000 16 O 0.000014 0.000010 0.000011 -0.050194 -0.000226 -0.000013 17 H -0.000228 0.000045 -0.000074 0.111678 0.001709 0.000057 18 C 0.386215 0.392152 0.388927 -0.088560 -0.083297 0.000076 19 H 0.550195 -0.019990 -0.019037 0.005006 0.011495 -0.000019 20 H -0.019990 0.535239 -0.019295 0.006427 0.002970 -0.000002 21 H -0.019037 -0.019295 0.540443 0.002279 0.000599 0.000016 22 O 0.005006 0.006427 0.002279 8.133424 -0.094286 -0.000056 23 O 0.011495 0.002970 0.000599 -0.094286 8.152543 0.000130 24 H -0.000019 -0.000002 0.000016 -0.000056 0.000130 0.456115 25 N -0.000024 -0.000007 0.000147 0.000057 -0.025294 0.360236 26 H 0.000365 0.000181 -0.000641 0.000486 0.056245 -0.020950 27 C -0.000003 -0.000001 -0.000005 0.000002 0.000421 -0.033596 28 H 0.000000 -0.000000 0.000001 0.000000 -0.000066 -0.005561 29 H -0.000003 -0.000000 -0.000001 -0.000002 0.000407 0.007482 30 H 0.000007 0.000000 0.000001 0.000001 0.000060 -0.005811 25 26 27 28 29 30 1 C -0.001820 0.001764 0.000085 0.000018 0.000242 -0.000030 2 O -0.072393 0.002411 0.002328 0.000607 0.000252 -0.000176 3 H 0.149668 -0.012068 -0.010916 -0.002710 -0.002805 0.002453 4 H 0.003943 -0.000023 -0.000098 0.000041 0.000010 -0.000000 5 C -0.000054 0.000045 -0.000000 0.000000 0.000013 -0.000000 6 H 0.000019 -0.000006 -0.000000 -0.000000 -0.000001 0.000000 7 H 0.000018 -0.000004 -0.000001 -0.000000 -0.000002 0.000000 8 H -0.000032 -0.000003 0.000005 0.000004 -0.000005 -0.000000 9 C 0.001285 -0.008903 0.000115 -0.000012 0.000001 0.000040 10 N 0.000018 0.002434 -0.000245 0.000027 -0.000086 -0.000028 11 H 0.000798 -0.005203 0.000084 -0.000033 0.000004 0.000026 12 C 0.000642 -0.000569 -0.001132 -0.000066 0.001113 0.000089 13 H -0.000006 0.000115 -0.000135 0.000015 0.001198 -0.000019 14 H 0.000735 -0.000548 0.000119 0.000123 -0.001126 0.000213 15 H 0.000038 0.000070 0.000067 -0.000007 0.000103 -0.000005 16 O -0.000221 -0.000067 0.000000 0.000001 -0.000005 0.000000 17 H -0.000031 0.000031 0.000006 -0.000003 0.000018 -0.000004 18 C -0.000231 -0.000151 0.000019 -0.000001 0.000008 -0.000006 19 H -0.000024 0.000365 -0.000003 0.000000 -0.000003 0.000007 20 H -0.000007 0.000181 -0.000001 -0.000000 -0.000000 0.000000 21 H 0.000147 -0.000641 -0.000005 0.000001 -0.000001 0.000001 22 O 0.000057 0.000486 0.000002 0.000000 -0.000002 0.000001 23 O -0.025294 0.056245 0.000421 -0.000066 0.000407 0.000060 24 H 0.360236 -0.020950 -0.033596 -0.005561 0.007482 -0.005811 25 N 6.624852 0.325788 0.267542 -0.027894 -0.032709 -0.025539 26 H 0.325788 0.434914 -0.036181 0.006894 -0.005361 -0.007368 27 C 0.267542 -0.036181 4.800844 0.409490 0.410626 0.413194 28 H -0.027894 0.006894 0.409490 0.532589 -0.023382 -0.027928 29 H -0.032709 -0.005361 0.410626 -0.023382 0.532017 -0.028323 30 H -0.025539 -0.007368 0.413194 -0.027928 -0.028323 0.545408 Mulliken charges: 1 1 C 0.322172 2 O -0.551669 3 H 0.366347 4 H 0.290572 5 C -0.272383 6 H 0.137694 7 H 0.152109 8 H 0.139675 9 C 0.312307 10 N -0.384236 11 H 0.240405 12 C -0.246632 13 H 0.142369 14 H 0.122046 15 H 0.140589 16 O -0.380468 17 H 0.301859 18 C -0.330986 19 H 0.123132 20 H 0.134082 21 H 0.129501 22 O -0.509004 23 O -0.531571 24 H 0.246045 25 N -0.549533 26 H 0.266301 27 C -0.222635 28 H 0.137851 29 H 0.140316 30 H 0.133744 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322172 2 O 0.105250 5 C 0.157095 9 C 0.312307 10 N -0.143831 12 C 0.158373 16 O -0.078609 18 C 0.055729 22 O -0.509004 23 O -0.531571 25 N -0.037186 27 C 0.189276 APT charges: 1 1 C 1.726156 2 O -1.234984 3 H 0.830254 4 H 0.282163 5 C -0.078342 6 H 0.029013 7 H 0.010900 8 H 0.022491 9 C 1.414691 10 N -0.966481 11 H 0.421642 12 C 0.373736 13 H 0.013720 14 H -0.045765 15 H -0.024693 16 O -1.157691 17 H 0.799165 18 C -0.099868 19 H -0.006718 20 H 0.006818 21 H 0.005473 22 O -1.176978 23 O -1.218415 24 H 0.163249 25 N -0.711581 26 H 0.364504 27 C 0.305326 28 H -0.012321 29 H 0.006030 30 H -0.041493 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.726156 2 O -0.122566 5 C -0.015938 9 C 1.414691 10 N -0.544839 12 C 0.316998 16 O -0.358526 18 C -0.094295 22 O -1.176978 23 O -1.218415 25 N -0.183828 27 C 0.257542 Electronic spatial extent (au): = 2728.2701 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9644 Y= 5.6361 Z= -1.6003 Tot= 6.5662 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.6412 YY= -71.7762 ZZ= -70.5908 XY= 5.3788 XZ= -4.0746 YZ= -4.3115 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3051 YY= -0.4401 ZZ= 0.7453 XY= 5.3788 XZ= -4.0746 YZ= -4.3115 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.1214 YYY= 47.7794 ZZZ= -23.2212 XYY= -4.0532 XXY= -6.4896 XXZ= -0.0811 XZZ= -6.7276 YZZ= 7.1522 YYZ= -3.1080 XYZ= -11.8549 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1855.0196 YYYY= -1116.0622 ZZZZ= -375.8206 XXXY= 22.4128 XXXZ= -10.7072 YYYX= 21.4552 YYYZ= -38.3519 ZZZX= 7.0640 ZZZY= -0.3144 XXYY= -510.5773 XXZZ= -380.8802 YYZZ= -256.0327 XXYZ= -8.8951 YYXZ= 1.8604 ZZXY= 10.1890 N-N= 8.328608722333D+02 E-N=-3.189871429539D+03 KE= 6.475718955232D+02 Exact polarizability: 129.707 3.768 122.418 -1.333 7.434 106.402 Approx polarizability: 109.623 1.304 114.100 0.357 9.375 105.395 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001244981 -0.007244762 0.009215819 2 8 0.013723091 0.020662873 -0.006221810 3 1 -0.011149564 -0.009540506 -0.002174773 4 1 0.001944176 0.004668570 0.000548170 5 6 0.000387184 0.000820518 -0.000000794 6 1 0.001047741 0.001079629 -0.000570581 7 1 -0.000990990 0.000420895 -0.000624414 8 1 0.000750445 0.000961020 -0.000427309 9 6 0.000020929 0.000103658 -0.000160892 10 7 0.000348705 -0.000489627 0.001029973 11 1 0.000367416 -0.000537837 0.001070735 12 6 0.000112212 -0.000160778 0.000651583 13 1 -0.000068316 0.000017409 0.000350260 14 1 0.000658362 -0.000941996 -0.000326057 15 1 -0.000142133 0.000046420 0.000267590 16 8 0.000183093 0.000939980 0.000453944 17 1 0.001021508 0.000182846 0.000018044 18 6 0.000048099 0.000029455 0.000008448 19 1 0.000032569 -0.000011472 0.000054633 20 1 0.000006490 0.000051624 0.000061451 21 1 0.000247080 0.000073521 0.000078518 22 8 -0.000209359 0.000068510 0.000183965 23 8 0.000025306 0.000025466 -0.000223629 24 1 -0.002244651 -0.002014991 -0.000454582 25 7 -0.003281291 -0.002785738 -0.000428307 26 1 -0.001542342 -0.001364841 -0.000544805 27 6 -0.000534660 -0.001238739 -0.000229218 28 1 -0.000711446 -0.001076900 -0.000327012 29 1 -0.000615034 -0.000665973 -0.000354024 30 1 -0.000679602 -0.002078236 -0.000924920 ------------------------------------------------------------------- Cartesian Forces: Max 0.020662873 RMS 0.003489464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.08538 -0.00003 0.00021 0.00038 0.00085 Eigenvalues --- 0.00100 0.00118 0.00142 0.00174 0.00224 Eigenvalues --- 0.00246 0.00324 0.00497 0.00588 0.00751 Eigenvalues --- 0.00875 0.01216 0.01235 0.01511 0.01725 Eigenvalues --- 0.01890 0.02524 0.03153 0.03564 0.03938 Eigenvalues --- 0.04289 0.04529 0.04808 0.05084 0.05327 Eigenvalues --- 0.05683 0.06502 0.07240 0.07969 0.08095 Eigenvalues --- 0.08344 0.08743 0.09142 0.09587 0.09742 Eigenvalues --- 0.09966 0.10362 0.10625 0.10701 0.11300 Eigenvalues --- 0.11918 0.12893 0.13553 0.15015 0.15615 Eigenvalues --- 0.16290 0.17330 0.17620 0.19984 0.21391 Eigenvalues --- 0.21753 0.23232 0.24435 0.30564 0.32481 Eigenvalues --- 0.36587 0.39682 0.43549 0.52191 0.61419 Eigenvalues --- 0.62405 0.65481 0.71659 0.76992 0.77481 Eigenvalues --- 0.79862 0.82721 0.83749 0.85182 0.85556 Eigenvalues --- 0.87239 0.88977 0.92820 1.04499 1.05771 Eigenvalues --- 1.08686 1.10937 1.14415 1.38323 Eigenvectors required to have negative eigenvalues: X3 Y3 Z1 Y1 Y2 1 0.52913 0.45923 -0.30221 0.28945 -0.27764 Z3 Z2 X25 Y25 Y30 1 0.24461 0.24032 -0.14340 -0.13767 -0.11269 RFO step: Lambda0=5.036808363D-03 Lambda=-1.00052841D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.473 B after Tr= 0.000956 0.001201 0.001136 Rot= 1.000000 0.000072 -0.000227 -0.000149 Ang= 0.03 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.92978 0.00124 0.00000 0.01139 0.01283 -2.91695 Y1 -1.76641 -0.00724 0.00000 -0.00260 -0.00228 -1.76868 Z1 -0.11872 0.00922 0.00000 0.02210 0.02482 -0.09390 X2 -2.88439 0.01372 0.00000 0.02369 0.02329 -2.86110 Y2 0.71487 0.02066 0.00000 0.07955 0.07954 0.79441 Z2 -2.46518 -0.00622 0.00000 0.00412 0.00645 -2.45874 X3 -1.23698 -0.01115 0.00000 0.07366 0.07297 -1.16401 Y3 2.16971 -0.00954 0.00000 0.10811 0.10865 2.27836 Z3 -2.15679 -0.00217 0.00000 0.03020 0.03153 -2.12526 X4 -2.60011 0.00194 0.00000 0.02212 0.02131 -2.57880 Y4 -0.24967 0.00467 0.00000 0.08905 0.08890 -0.16077 Z4 -3.98282 0.00055 0.00000 0.00147 0.00380 -3.97902 X5 -5.69707 0.00039 0.00000 0.00761 0.00924 -5.68783 Y5 -2.44070 0.00082 0.00000 0.02608 0.02557 -2.41513 Z5 -0.09100 -0.00000 0.00000 -0.01373 -0.00966 -0.10065 X6 -6.22695 0.00105 0.00000 0.02534 0.02641 -6.20053 Y6 -3.33493 0.00108 0.00000 0.04546 0.04454 -3.29039 Z6 -1.86726 -0.00057 0.00000 -0.02813 -0.02369 -1.89096 X7 -5.94237 -0.00099 0.00000 -0.03130 -0.02857 -5.97094 Y7 -3.81811 0.00042 0.00000 0.01890 0.01852 -3.79959 Z7 1.43094 -0.00062 0.00000 -0.02598 -0.02157 1.40937 X8 -6.91703 0.00075 0.00000 0.02297 0.02427 -6.89276 Y8 -0.82430 0.00096 0.00000 0.03888 0.03806 -0.78624 Z8 0.26076 -0.00043 0.00000 -0.02200 -0.01761 0.24315 X9 4.33789 0.00002 0.00000 0.00772 0.00927 4.34717 Y9 -1.46022 0.00010 0.00000 0.00477 0.00732 -1.45290 Z9 0.36558 -0.00016 0.00000 -0.00409 -0.00472 0.36086 X10 -1.97799 0.00035 0.00000 0.00526 0.00731 -1.97069 Y10 -0.59240 -0.00049 0.00000 -0.01497 -0.01406 -0.60647 Z10 1.96403 0.00103 0.00000 0.02765 0.02977 1.99381 X11 -0.06085 0.00037 0.00000 0.00454 0.00646 -0.05439 Y11 -0.28914 -0.00054 0.00000 -0.01738 -0.01592 -0.30506 Z11 1.88879 0.00107 0.00000 0.03337 0.03458 1.92337 X12 -3.40220 0.00011 0.00000 0.00425 0.00624 -3.39595 Y12 1.40881 -0.00016 0.00000 -0.00856 -0.00791 1.40090 Z12 3.18291 0.00065 0.00000 0.01627 0.01875 3.20166 X13 -2.18344 -0.00007 0.00000 -0.00142 0.00095 -2.18249 Y13 2.29044 0.00002 0.00000 -0.00234 -0.00112 2.28931 Z13 4.58977 0.00035 0.00000 0.01727 0.01907 4.60883 X14 -4.04058 0.00066 0.00000 0.01352 0.01447 -4.02612 Y14 2.87325 -0.00094 0.00000 -0.02045 -0.02018 2.85307 Z14 1.85764 -0.00033 0.00000 0.00015 0.00270 1.86034 X15 -5.05570 -0.00014 0.00000 -0.00200 0.00066 -5.05504 Y15 0.65695 0.00005 0.00000 -0.00108 -0.00078 0.65617 Z15 4.16270 0.00027 0.00000 0.01128 0.01462 4.17732 X16 -1.53908 0.00018 0.00000 0.00982 0.01128 -1.52781 Y16 -3.52031 0.00094 0.00000 0.01624 0.01681 -3.50351 Z16 -1.20123 0.00045 0.00000 0.00242 0.00475 -1.19648 X17 0.37477 0.00102 0.00000 0.00992 0.01142 0.38619 Y17 -3.27263 0.00018 0.00000 0.01105 0.01223 -3.26040 Z17 -0.93549 0.00002 0.00000 0.00209 0.00352 -0.93197 X18 7.20414 0.00005 0.00000 0.00682 0.00840 7.21254 Y18 -1.61106 0.00003 0.00000 0.00063 0.00402 -1.60704 Z18 0.32929 0.00001 0.00000 0.00606 0.00415 0.33344 X19 8.03812 0.00003 0.00000 0.00446 0.00626 8.04437 Y19 -0.28492 -0.00001 0.00000 -0.00061 0.00322 -0.28169 Z19 1.66421 0.00005 0.00000 0.00856 0.00608 1.67029 X20 7.81237 0.00001 0.00000 0.00251 0.00486 7.81723 Y20 -3.53500 0.00005 0.00000 -0.00044 0.00320 -3.53180 Z20 0.75469 0.00006 0.00000 0.00650 0.00459 0.75929 X21 7.86324 0.00025 0.00000 0.01297 0.01356 7.87679 Y21 -1.16508 0.00007 0.00000 0.00121 0.00453 -1.16055 Z21 -1.57792 0.00008 0.00000 0.00822 0.00594 -1.57198 X22 3.17528 -0.00021 0.00000 0.00818 0.00972 3.18500 Y22 -3.16567 0.00007 0.00000 -0.00202 0.00001 -3.16566 Z22 -0.80896 0.00018 0.00000 0.00837 0.00852 -0.80044 X23 3.31724 0.00003 0.00000 0.00605 0.00757 3.32481 Y23 0.35875 0.00003 0.00000 0.01788 0.02029 0.37904 Z23 1.51027 -0.00022 0.00000 -0.02272 -0.02315 1.48712 X24 1.84671 -0.00224 0.00000 -0.06853 -0.07030 1.77642 Y24 4.25450 -0.00201 0.00000 -0.07813 -0.07687 4.17763 Z24 -3.21649 -0.00045 0.00000 -0.02465 -0.02493 -3.24142 X25 0.81598 -0.00328 0.00000 -0.04634 -0.04728 0.76869 Y25 3.92937 -0.00279 0.00000 -0.05943 -0.05824 3.87114 Z25 -1.62715 -0.00043 0.00000 -0.00726 -0.00703 -1.63418 X26 1.97814 -0.00154 0.00000 -0.04171 -0.04181 1.93632 Y26 2.90324 -0.00136 0.00000 -0.06570 -0.06399 2.83925 Z26 -0.44912 -0.00054 0.00000 -0.01178 -0.01194 -0.46106 X27 0.23089 -0.00053 0.00000 -0.03439 -0.03552 0.19537 Y27 6.38287 -0.00124 0.00000 -0.05270 -0.05150 6.33137 Z27 -0.43104 -0.00023 0.00000 -0.01643 -0.01630 -0.44734 X28 -0.98384 -0.00071 0.00000 -0.03184 -0.03387 -1.01770 Y28 7.50468 -0.00108 0.00000 -0.05397 -0.05331 7.45137 Z28 -1.66125 -0.00033 0.00000 -0.01903 -0.01851 -1.67976 X29 -0.75769 -0.00062 0.00000 -0.02790 -0.02813 -0.78582 Y29 6.05679 -0.00067 0.00000 -0.04140 -0.04024 6.01655 Z29 1.34620 -0.00035 0.00000 -0.01164 -0.01102 1.33518 X30 1.93728 -0.00068 0.00000 -0.02201 -0.02328 1.91400 Y30 7.48232 -0.00208 0.00000 -0.07079 -0.06903 7.41329 Z30 -0.02036 -0.00092 0.00000 -0.03272 -0.03353 -0.05389 Item Value Threshold Converged? Maximum Force 0.020663 0.000450 NO RMS Force 0.003489 0.000300 NO Maximum Displacement 0.108654 0.001800 NO RMS Displacement 0.031566 0.001200 NO Predicted change in Energy=-2.151777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543583 -0.935947 -0.049687 2 8 0 -1.514026 0.420386 -1.301107 3 1 0 -0.615970 1.205657 -1.124637 4 1 0 -1.364642 -0.085077 -2.105608 5 6 0 -3.009869 -1.278030 -0.053262 6 1 0 -3.281182 -1.741199 -1.000652 7 1 0 -3.159686 -2.010657 0.745806 8 1 0 -3.647490 -0.416062 0.128670 9 6 0 2.300422 -0.768844 0.190960 10 7 0 -1.042842 -0.320929 1.055077 11 1 0 -0.028780 -0.161432 1.017803 12 6 0 -1.797062 0.741327 1.694246 13 1 0 -1.154923 1.211453 2.438889 14 1 0 -2.130529 1.509779 0.984449 15 1 0 -2.675011 0.347231 2.210541 16 8 0 -0.808482 -1.853976 -0.633149 17 1 0 0.204365 -1.725332 -0.493178 18 6 0 3.816713 -0.850408 0.176449 19 1 0 4.256900 -0.149066 0.883879 20 1 0 4.136700 -1.868947 0.401798 21 1 0 4.168219 -0.614138 -0.831854 22 8 0 1.685428 -1.675196 -0.423574 23 8 0 1.759414 0.200577 0.786950 24 1 0 0.940040 2.210709 -1.715286 25 7 0 0.406776 2.048517 -0.864770 26 1 0 1.024659 1.502468 -0.243981 27 6 0 0.103387 3.350415 -0.236722 28 1 0 -0.538545 3.943097 -0.888890 29 1 0 -0.415841 3.183821 0.706549 30 1 0 1.012844 3.922945 -0.028517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.845688 0.000000 3 H 2.569524 1.205943 0.000000 4 H 2.232221 0.961785 1.785724 0.000000 5 C 1.505666 2.584430 3.612105 2.888257 0.000000 6 H 2.138227 2.808124 3.975259 2.763474 1.088890 7 H 2.097522 3.578829 4.507075 3.880799 1.094393 8 H 2.174515 2.701033 3.659354 3.211377 1.087496 9 C 3.855154 4.265038 3.759627 4.378865 5.340235 10 N 1.359961 2.514591 2.695151 3.185767 2.452275 11 H 2.008492 2.814572 2.608405 3.397949 3.358701 12 C 2.432859 3.025765 3.091389 3.912649 2.933000 13 H 3.309893 3.839572 3.604056 4.730478 3.981102 14 H 2.719470 2.605881 2.614311 3.560702 3.101929 15 H 2.834662 3.699311 4.012475 4.531346 2.806850 16 O 1.312851 2.473193 3.104831 2.367795 2.348210 17 H 1.968536 2.865262 3.108438 2.784268 3.274891 18 C 5.365745 5.675814 5.056570 5.713138 6.843818 19 H 5.927590 6.196937 5.441900 6.367328 7.413415 20 H 5.774075 6.330216 5.862684 6.303494 7.185382 21 H 5.774082 5.794683 5.126972 5.702185 7.250649 22 O 3.333585 3.924033 3.753296 3.828922 4.726594 23 O 3.591857 3.888921 3.210420 4.267109 5.063427 24 H 4.340973 3.065818 1.944264 3.276362 5.525885 25 N 3.657224 2.555520 1.350538 3.038063 4.837140 26 H 3.546757 2.955222 1.885554 3.419754 4.903566 27 C 4.595692 3.511981 2.430196 4.177374 5.581086 28 H 5.051676 3.678447 2.748663 4.288243 5.836599 29 H 4.337763 3.587933 2.703040 4.415218 5.216744 30 H 5.490410 4.502497 3.352338 5.102058 6.575179 6 7 8 9 10 6 H 0.000000 7 H 1.771294 0.000000 8 H 1.779195 1.778072 0.000000 9 C 5.789622 5.626965 5.958691 0.000000 10 N 3.354601 2.726143 2.766129 3.482060 0.000000 11 H 4.141007 3.646394 3.735031 2.545152 1.027206 12 C 3.953229 3.213984 2.686012 4.618426 1.451128 13 H 5.006952 4.155430 3.768130 4.573201 2.067774 14 H 3.979130 3.675538 2.596611 5.045302 2.130620 15 H 3.878239 2.817799 2.421263 5.484456 2.108437 16 O 2.502403 2.730243 3.272298 3.394401 2.292436 17 H 3.522332 3.596294 4.115540 2.403408 2.434125 18 C 7.249771 7.095103 7.476982 1.518552 4.966650 19 H 7.931520 7.647897 7.944873 2.166117 5.305291 20 H 7.550374 7.305865 7.923325 2.150952 5.445254 21 H 7.536069 7.624793 7.877001 2.135123 5.549923 22 O 5.000459 4.995509 5.507305 1.255924 3.385839 23 O 5.689781 5.393402 5.481622 1.260028 2.862953 24 H 5.826405 6.378453 5.598708 3.789742 4.244517 25 N 5.289749 5.638306 4.847489 3.554995 3.376608 26 H 5.443729 5.552519 5.064445 2.641137 3.047440 27 C 6.161446 6.352487 5.328127 4.688088 4.057259 28 H 6.312350 6.707443 5.450068 5.606085 4.713305 29 H 5.948154 5.874762 4.872028 4.823637 3.577412 30 H 7.173997 7.295013 6.369490 4.870206 4.838439 11 12 13 14 15 11 H 0.000000 12 C 2.097467 0.000000 13 H 2.274312 1.089887 0.000000 14 H 2.685407 1.097967 1.776571 0.000000 15 H 2.946846 1.092092 1.763431 1.775184 0.000000 16 O 2.489635 3.623486 4.353653 3.959706 4.051643 17 H 2.187053 3.856804 4.366850 4.254533 4.460540 18 C 3.996295 6.029245 5.838413 6.449266 6.907557 19 H 4.287789 6.172515 5.792831 6.600086 7.075148 20 H 4.543819 6.610104 6.452896 7.143768 7.387990 21 H 4.608793 6.618387 6.508946 6.890879 7.550510 22 O 2.703249 4.738404 4.959236 5.166054 5.481076 23 O 1.839015 3.710002 3.499161 4.109096 4.659639 24 H 3.746390 4.612561 4.758629 4.148285 5.652721 25 N 2.935586 3.621355 3.748832 3.185555 4.674325 26 H 2.338887 3.506874 3.468870 3.385898 4.587679 27 C 3.731537 3.761341 3.649300 3.141588 4.767357 28 H 4.554393 4.302068 4.349243 3.459024 5.205882 29 H 3.381924 2.974743 2.727174 2.412426 3.925822 30 H 4.343029 4.581068 4.259049 4.090265 5.603515 16 17 18 19 20 16 O 0.000000 17 H 1.030534 0.000000 18 C 4.801564 3.776631 0.000000 19 H 5.555734 4.561133 1.089084 0.000000 20 H 5.052342 4.035451 1.091144 1.790206 0.000000 21 H 5.132664 4.130568 1.093643 1.779859 1.759954 22 O 2.509078 1.483545 2.362769 3.263583 2.593745 23 O 3.582172 2.786759 2.389511 2.523704 3.175336 24 H 4.555218 4.186548 4.606988 4.829674 5.598595 25 N 4.093892 3.797497 4.595169 4.765564 5.555453 26 H 3.844161 3.339711 3.675371 3.800923 4.633386 27 C 5.298522 5.083224 5.621958 5.545610 6.626995 28 H 5.808986 5.730583 6.563604 6.548649 7.569917 29 H 5.227653 5.091540 5.871160 5.742307 6.808007 30 H 6.087333 5.724734 5.539728 5.285607 6.594669 21 22 23 24 25 21 H 0.000000 22 O 2.730712 0.000000 23 O 3.014405 2.233689 0.000000 24 H 4.379652 4.162256 3.312581 0.000000 25 N 4.608609 3.961773 2.823596 1.016885 0.000000 26 H 3.835048 3.250602 1.815931 1.635085 1.032147 27 C 5.709179 5.272052 3.702946 2.045744 1.476965 28 H 6.551738 6.060345 4.700586 2.422872 2.117462 29 H 6.148560 5.413183 3.692958 2.941198 2.105862 30 H 5.584520 5.652222 3.883089 2.404629 2.140121 26 27 28 29 30 26 H 0.000000 27 C 2.064873 0.000000 28 H 2.969205 1.090262 0.000000 29 H 2.409459 1.089546 1.771153 0.000000 30 H 2.430077 1.094648 1.774107 1.768550 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491179 -1.029080 -0.074371 2 8 0 -1.532513 0.343809 -1.307267 3 1 0 -0.682221 1.176928 -1.114356 4 1 0 -1.349582 -0.141101 -2.117470 5 6 0 -2.935281 -1.454850 -0.092216 6 1 0 -3.173946 -1.919768 -1.047502 7 1 0 -3.047298 -2.205813 0.695949 8 1 0 -3.622540 -0.633568 0.097046 9 6 0 2.335354 -0.644493 0.193873 10 7 0 -1.033133 -0.401550 1.041824 11 1 0 -0.029741 -0.183494 1.013389 12 6 0 -1.850993 0.606667 1.690187 13 1 0 -1.241344 1.102651 2.445291 14 1 0 -2.224033 1.364368 0.988572 15 1 0 -2.707775 0.155657 2.195341 16 8 0 -0.701036 -1.895189 -0.665225 17 1 0 0.301888 -1.710443 -0.516857 18 6 0 3.853883 -0.638505 0.188281 19 1 0 4.248818 0.077187 0.907944 20 1 0 4.230690 -1.639959 0.402059 21 1 0 4.197060 -0.368549 -0.814420 22 8 0 1.777173 -1.576169 -0.436809 23 8 0 1.735945 0.283908 0.799224 24 1 0 0.816726 2.277847 -1.681186 25 7 0 0.288748 2.073558 -0.836461 26 1 0 0.933434 1.555455 -0.218984 27 6 0 -0.092777 3.347080 -0.193027 28 1 0 -0.763974 3.910783 -0.841413 29 1 0 -0.607028 3.137927 0.744476 30 1 0 0.780966 3.968050 0.028838 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9152996 0.6192210 0.4599394 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 834.0475924646 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 834.0266307383 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= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.002675 -0.000059 -0.006794 Ang= -0.84 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-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= 13996800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2130. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1656 656. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2130. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1890 354. Error on total polarization charges = 0.00570 SCF Done: E(RwB97XD) = -649.900539252 A.U. after 15 cycles NFock= 15 Conv=0.93D-10 -V/T= 2.0035 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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.92D+01 1.82D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 4.61D+00 4.53D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 9.13D-02 3.36D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 5.64D-04 2.86D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.55D-06 1.76D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.77D-08 1.23D-05. 82 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 8.90D-11 1.16D-06. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 4.17D-13 5.95D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.93D-15 5.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 641 with 93 vectors. Isotropic polarizability for W= 0.000000 119.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24725 -19.23238 -19.19035 -19.18906 -14.46291 Alpha occ. eigenvalues -- -14.43079 -10.42635 -10.37546 -10.32259 -10.31110 Alpha occ. eigenvalues -- -10.28278 -10.26215 -1.17588 -1.14020 -1.08361 Alpha occ. eigenvalues -- -1.04829 -1.02352 -1.02059 -0.85284 -0.81239 Alpha occ. eigenvalues -- -0.79724 -0.78933 -0.69484 -0.65298 -0.62843 Alpha occ. eigenvalues -- -0.61693 -0.59480 -0.58089 -0.57420 -0.55887 Alpha occ. eigenvalues -- -0.52944 -0.52551 -0.52122 -0.51843 -0.51236 Alpha occ. eigenvalues -- -0.50584 -0.48516 -0.48223 -0.48098 -0.46851 Alpha occ. eigenvalues -- -0.46481 -0.46201 -0.44072 -0.43528 -0.37846 Alpha occ. eigenvalues -- -0.37175 -0.34594 -0.33778 -0.33109 -0.32432 Alpha virt. eigenvalues -- 0.10155 0.11298 0.12194 0.13318 0.13589 Alpha virt. eigenvalues -- 0.15224 0.16913 0.16972 0.17673 0.18605 Alpha virt. eigenvalues -- 0.19847 0.20664 0.21057 0.21386 0.21886 Alpha virt. eigenvalues -- 0.22755 0.23566 0.24427 0.26923 0.27158 Alpha virt. eigenvalues -- 0.28671 0.30615 0.31417 0.32978 0.35134 Alpha virt. eigenvalues -- 0.36170 0.37561 0.38209 0.39276 0.39797 Alpha virt. eigenvalues -- 0.40371 0.40628 0.41842 0.42510 0.43602 Alpha virt. eigenvalues -- 0.45463 0.46769 0.48079 0.50061 0.51200 Alpha virt. eigenvalues -- 0.51529 0.52299 0.54426 0.55658 0.57386 Alpha virt. eigenvalues -- 0.58213 0.59104 0.59710 0.62183 0.63024 Alpha virt. eigenvalues -- 0.63901 0.64791 0.65477 0.65929 0.66942 Alpha virt. eigenvalues -- 0.67069 0.67579 0.68094 0.68471 0.69570 Alpha virt. eigenvalues -- 0.70042 0.71169 0.72726 0.74838 0.77231 Alpha virt. eigenvalues -- 0.77329 0.77908 0.79117 0.82925 0.84332 Alpha virt. eigenvalues -- 0.85914 0.86435 0.87496 0.88463 0.91836 Alpha virt. eigenvalues -- 0.93879 0.95760 0.97897 1.00538 1.02798 Alpha virt. eigenvalues -- 1.04952 1.06338 1.07983 1.09490 1.12271 Alpha virt. eigenvalues -- 1.13327 1.13817 1.18074 1.21321 1.22481 Alpha virt. eigenvalues -- 1.23421 1.24931 1.28036 1.28595 1.31263 Alpha virt. eigenvalues -- 1.33943 1.34330 1.36457 1.40239 1.43771 Alpha virt. eigenvalues -- 1.44520 1.45154 1.46602 1.48286 1.50748 Alpha virt. eigenvalues -- 1.50914 1.52279 1.52869 1.54202 1.54803 Alpha virt. eigenvalues -- 1.55148 1.57285 1.57976 1.58398 1.59474 Alpha virt. eigenvalues -- 1.59867 1.60243 1.61261 1.62107 1.62651 Alpha virt. eigenvalues -- 1.64108 1.64554 1.66651 1.67339 1.67529 Alpha virt. eigenvalues -- 1.68680 1.71387 1.73127 1.73540 1.75095 Alpha virt. eigenvalues -- 1.77173 1.79729 1.81386 1.83044 1.83912 Alpha virt. eigenvalues -- 1.85550 1.87820 1.89512 1.90737 1.91546 Alpha virt. eigenvalues -- 1.92924 1.93647 1.95017 1.95888 1.96502 Alpha virt. eigenvalues -- 1.98109 2.01372 2.02346 2.05295 2.06833 Alpha virt. eigenvalues -- 2.10278 2.13525 2.14980 2.15514 2.17488 Alpha virt. eigenvalues -- 2.20842 2.21458 2.22422 2.24055 2.25682 Alpha virt. eigenvalues -- 2.27981 2.30871 2.33484 2.38166 2.40184 Alpha virt. eigenvalues -- 2.42381 2.43524 2.45423 2.47050 2.47776 Alpha virt. eigenvalues -- 2.47843 2.49823 2.51164 2.53610 2.54399 Alpha virt. eigenvalues -- 2.54571 2.56347 2.56968 2.57888 2.59464 Alpha virt. eigenvalues -- 2.60718 2.61976 2.62931 2.64001 2.64898 Alpha virt. eigenvalues -- 2.65973 2.66096 2.68440 2.69274 2.71437 Alpha virt. eigenvalues -- 2.71956 2.72951 2.74348 2.77238 2.78926 Alpha virt. eigenvalues -- 2.80873 2.83852 2.85638 2.87511 2.90089 Alpha virt. eigenvalues -- 2.93062 2.95074 2.97468 2.98138 3.00651 Alpha virt. eigenvalues -- 3.02493 3.04347 3.06757 3.10695 3.14819 Alpha virt. eigenvalues -- 3.15743 3.16127 3.20080 3.21420 3.23517 Alpha virt. eigenvalues -- 3.25371 3.27007 3.28269 3.35767 3.38866 Alpha virt. eigenvalues -- 3.39391 3.44348 3.45857 3.49176 3.50449 Alpha virt. eigenvalues -- 3.54708 3.62506 3.63648 3.72012 3.74226 Alpha virt. eigenvalues -- 3.84246 3.87048 3.87134 3.88379 3.89013 Alpha virt. eigenvalues -- 3.89138 3.90913 3.94156 3.95749 3.97260 Alpha virt. eigenvalues -- 4.03154 4.11288 4.14328 4.25628 4.28875 Alpha virt. eigenvalues -- 4.55083 4.78512 4.89031 4.95742 4.98181 Alpha virt. eigenvalues -- 5.03311 5.05624 5.09097 5.14769 5.20266 Alpha virt. eigenvalues -- 5.24867 5.44983 5.48792 5.69492 5.75931 Alpha virt. eigenvalues -- 5.93183 6.02105 23.85061 23.93237 23.99459 Alpha virt. eigenvalues -- 24.02697 24.06515 24.06788 35.65878 35.73609 Alpha virt. eigenvalues -- 50.04360 50.08167 50.11011 50.16275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.714463 0.075855 -0.005837 -0.010629 0.337575 -0.022817 2 O 0.075855 8.223835 0.193113 0.299090 -0.038868 0.001117 3 H -0.005837 0.193113 0.325985 -0.013389 0.002389 -0.000201 4 H -0.010629 0.299090 -0.013389 0.425967 -0.002010 0.000929 5 C 0.337575 -0.038868 0.002389 -0.002010 4.923898 0.393580 6 H -0.022817 0.001117 -0.000201 0.000929 0.393580 0.514313 7 H -0.041015 0.004159 -0.000196 -0.000281 0.398024 -0.015371 8 H -0.021631 0.000581 -0.000019 -0.000137 0.396173 -0.019175 9 C 0.004933 -0.000360 0.001069 0.000042 0.000095 -0.000004 10 N 0.386244 -0.059209 0.002805 0.004379 -0.075940 0.005536 11 H -0.032313 0.003731 0.000587 -0.000380 0.004196 -0.000114 12 C -0.056508 -0.003107 -0.000917 0.000071 -0.007363 0.000085 13 H 0.006011 -0.000079 -0.000132 0.000031 0.000102 0.000008 14 H -0.014863 0.014091 -0.002923 -0.000545 -0.003681 0.000219 15 H -0.005668 -0.000720 0.000215 -0.000003 0.004075 -0.000041 16 O 0.392669 -0.051703 0.002703 0.010544 -0.061076 0.004162 17 H -0.036544 0.006812 0.000138 0.000125 0.002975 0.000099 18 C 0.000089 -0.000002 0.000060 -0.000002 0.000001 0.000000 19 H -0.000007 0.000000 -0.000008 0.000000 -0.000000 -0.000000 20 H -0.000004 -0.000000 -0.000002 -0.000000 -0.000000 -0.000000 21 H -0.000013 0.000001 -0.000010 0.000001 -0.000000 -0.000000 22 O 0.001903 -0.000132 0.000333 0.000214 -0.000005 0.000014 23 O 0.001844 -0.000100 0.000286 -0.000107 0.000017 0.000005 24 H 0.000023 0.002646 -0.007090 -0.000069 0.000005 -0.000001 25 N -0.000925 -0.090534 0.165116 0.005669 -0.000059 0.000024 26 H 0.001743 0.002674 -0.011839 -0.000052 0.000041 -0.000006 27 C 0.000067 0.002882 -0.012632 -0.000145 -0.000000 -0.000000 28 H 0.000013 0.000757 -0.002844 0.000054 0.000001 -0.000000 29 H 0.000224 0.000297 -0.003005 0.000004 0.000013 -0.000001 30 H -0.000029 -0.000217 0.002654 0.000002 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.041015 -0.021631 0.004933 0.386244 -0.032313 -0.056508 2 O 0.004159 0.000581 -0.000360 -0.059209 0.003731 -0.003107 3 H -0.000196 -0.000019 0.001069 0.002805 0.000587 -0.000917 4 H -0.000281 -0.000137 0.000042 0.004379 -0.000380 0.000071 5 C 0.398024 0.396173 0.000095 -0.075940 0.004196 -0.007363 6 H -0.015371 -0.019175 -0.000004 0.005536 -0.000114 0.000085 7 H 0.523603 -0.020842 -0.000005 0.002534 0.000019 -0.000987 8 H -0.020842 0.525170 -0.000001 -0.002788 -0.000185 0.002089 9 C -0.000005 -0.000001 4.523480 -0.001323 -0.007809 0.000326 10 N 0.002534 -0.002788 -0.001323 6.671588 0.337388 0.297555 11 H 0.000019 -0.000185 -0.007809 0.337388 0.419712 -0.032284 12 C -0.000987 0.002089 0.000326 0.297555 -0.032284 4.822568 13 H -0.000087 0.000502 0.000024 -0.020867 -0.010715 0.406286 14 H 0.000729 -0.000646 -0.000013 -0.045964 0.003861 0.405111 15 H -0.000120 -0.001910 -0.000008 -0.034702 0.002496 0.413244 16 O 0.000517 0.003345 0.001824 -0.056748 -0.004529 0.003184 17 H -0.000392 -0.000124 -0.015528 -0.001398 0.006671 -0.000464 18 C -0.000000 0.000000 0.336466 -0.000256 0.003322 0.000001 19 H -0.000000 -0.000000 -0.036986 0.000024 -0.000156 -0.000002 20 H 0.000000 -0.000000 -0.031436 0.000029 -0.000444 0.000000 21 H -0.000000 -0.000000 -0.022604 0.000007 -0.000017 -0.000000 22 O 0.000009 0.000013 0.481150 0.000392 -0.000239 0.000025 23 O -0.000001 0.000003 0.461750 -0.031983 0.072539 -0.000358 24 H -0.000001 0.000001 0.000330 0.000010 0.000027 0.000005 25 N 0.000022 -0.000033 0.001410 -0.000185 0.000667 0.000598 26 H -0.000004 -0.000006 -0.009580 0.002433 -0.005084 -0.000582 27 C -0.000001 0.000006 0.000122 -0.000253 0.000057 -0.001195 28 H -0.000000 0.000006 -0.000012 0.000038 -0.000035 -0.000075 29 H -0.000003 -0.000008 -0.000001 -0.000154 0.000047 0.001285 30 H 0.000000 -0.000000 0.000042 -0.000028 0.000013 0.000088 13 14 15 16 17 18 1 C 0.006011 -0.014863 -0.005668 0.392669 -0.036544 0.000089 2 O -0.000079 0.014091 -0.000720 -0.051703 0.006812 -0.000002 3 H -0.000132 -0.002923 0.000215 0.002703 0.000138 0.000060 4 H 0.000031 -0.000545 -0.000003 0.010544 0.000125 -0.000002 5 C 0.000102 -0.003681 0.004075 -0.061076 0.002975 0.000001 6 H 0.000008 0.000219 -0.000041 0.004162 0.000099 0.000000 7 H -0.000087 0.000729 -0.000120 0.000517 -0.000392 -0.000000 8 H 0.000502 -0.000646 -0.001910 0.003345 -0.000124 0.000000 9 C 0.000024 -0.000013 -0.000008 0.001824 -0.015528 0.336466 10 N -0.020867 -0.045964 -0.034702 -0.056748 -0.001398 -0.000256 11 H -0.010715 0.003861 0.002496 -0.004529 0.006671 0.003322 12 C 0.406286 0.405111 0.413244 0.003184 -0.000464 0.000001 13 H 0.523973 -0.028755 -0.020142 -0.000168 -0.000005 -0.000002 14 H -0.028755 0.590537 -0.040105 0.000058 0.000038 -0.000002 15 H -0.020142 -0.040105 0.542063 -0.000010 -0.000054 -0.000000 16 O -0.000168 0.000058 -0.000010 7.890657 0.291575 -0.000130 17 H -0.000005 0.000038 -0.000054 0.291575 0.329891 0.002433 18 C -0.000002 -0.000002 -0.000000 -0.000130 0.002433 4.993514 19 H 0.000002 0.000000 0.000000 0.000014 -0.000227 0.386360 20 H -0.000001 0.000000 0.000000 0.000011 0.000046 0.392085 21 H 0.000000 0.000000 0.000000 0.000011 -0.000080 0.388899 22 O 0.000009 -0.000010 -0.000002 -0.050137 0.111188 -0.088439 23 O 0.000943 -0.000197 -0.000094 -0.000256 0.001766 -0.083448 24 H -0.000005 -0.000056 0.000001 -0.000016 0.000067 0.000069 25 N 0.000006 0.000921 0.000033 -0.000285 -0.000018 -0.000254 26 H 0.000108 -0.000592 0.000072 -0.000069 0.000052 -0.000058 27 C -0.000136 0.000125 0.000072 0.000001 0.000008 0.000020 28 H 0.000018 0.000103 -0.000006 0.000002 -0.000004 -0.000001 29 H 0.001177 -0.001095 0.000103 -0.000005 0.000021 0.000008 30 H -0.000017 0.000245 -0.000006 0.000000 -0.000005 -0.000007 19 20 21 22 23 24 1 C -0.000007 -0.000004 -0.000013 0.001903 0.001844 0.000023 2 O 0.000000 -0.000000 0.000001 -0.000132 -0.000100 0.002646 3 H -0.000008 -0.000002 -0.000010 0.000333 0.000286 -0.007090 4 H 0.000000 -0.000000 0.000001 0.000214 -0.000107 -0.000069 5 C -0.000000 -0.000000 -0.000000 -0.000005 0.000017 0.000005 6 H -0.000000 -0.000000 -0.000000 0.000014 0.000005 -0.000001 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000013 0.000003 0.000001 9 C -0.036986 -0.031436 -0.022604 0.481150 0.461750 0.000330 10 N 0.000024 0.000029 0.000007 0.000392 -0.031983 0.000010 11 H -0.000156 -0.000444 -0.000017 -0.000239 0.072539 0.000027 12 C -0.000002 0.000000 -0.000000 0.000025 -0.000358 0.000005 13 H 0.000002 -0.000001 0.000000 0.000009 0.000943 -0.000005 14 H 0.000000 0.000000 0.000000 -0.000010 -0.000197 -0.000056 15 H 0.000000 0.000000 0.000000 -0.000002 -0.000094 0.000001 16 O 0.000014 0.000011 0.000011 -0.050137 -0.000256 -0.000016 17 H -0.000227 0.000046 -0.000080 0.111188 0.001766 0.000067 18 C 0.386360 0.392085 0.388899 -0.088439 -0.083448 0.000069 19 H 0.549656 -0.019922 -0.019007 0.004979 0.011444 -0.000019 20 H -0.019922 0.534559 -0.019154 0.006482 0.003013 -0.000002 21 H -0.019007 -0.019154 0.539760 0.002152 0.000591 0.000017 22 O 0.004979 0.006482 0.002152 8.130226 -0.094347 -0.000062 23 O 0.011444 0.003013 0.000591 -0.094347 8.158111 0.000164 24 H -0.000019 -0.000002 0.000017 -0.000062 0.000164 0.449658 25 N -0.000021 -0.000007 0.000149 0.000077 -0.027253 0.360191 26 H 0.000355 0.000180 -0.000661 0.000546 0.059477 -0.019723 27 C -0.000003 -0.000001 -0.000004 0.000002 0.000500 -0.032113 28 H 0.000000 -0.000000 0.000001 0.000000 -0.000067 -0.005373 29 H -0.000003 -0.000000 -0.000001 -0.000002 0.000409 0.007225 30 H 0.000007 0.000000 0.000001 0.000001 0.000098 -0.005771 25 26 27 28 29 30 1 C -0.000925 0.001743 0.000067 0.000013 0.000224 -0.000029 2 O -0.090534 0.002674 0.002882 0.000757 0.000297 -0.000217 3 H 0.165116 -0.011839 -0.012632 -0.002844 -0.003005 0.002654 4 H 0.005669 -0.000052 -0.000145 0.000054 0.000004 0.000002 5 C -0.000059 0.000041 -0.000000 0.000001 0.000013 -0.000001 6 H 0.000024 -0.000006 -0.000000 -0.000000 -0.000001 0.000000 7 H 0.000022 -0.000004 -0.000001 -0.000000 -0.000003 0.000000 8 H -0.000033 -0.000006 0.000006 0.000006 -0.000008 -0.000000 9 C 0.001410 -0.009580 0.000122 -0.000012 -0.000001 0.000042 10 N -0.000185 0.002433 -0.000253 0.000038 -0.000154 -0.000028 11 H 0.000667 -0.005084 0.000057 -0.000035 0.000047 0.000013 12 C 0.000598 -0.000582 -0.001195 -0.000075 0.001285 0.000088 13 H 0.000006 0.000108 -0.000136 0.000018 0.001177 -0.000017 14 H 0.000921 -0.000592 0.000125 0.000103 -0.001095 0.000245 15 H 0.000033 0.000072 0.000072 -0.000006 0.000103 -0.000006 16 O -0.000285 -0.000069 0.000001 0.000002 -0.000005 0.000000 17 H -0.000018 0.000052 0.000008 -0.000004 0.000021 -0.000005 18 C -0.000254 -0.000058 0.000020 -0.000001 0.000008 -0.000007 19 H -0.000021 0.000355 -0.000003 0.000000 -0.000003 0.000007 20 H -0.000007 0.000180 -0.000001 -0.000000 -0.000000 0.000000 21 H 0.000149 -0.000661 -0.000004 0.000001 -0.000001 0.000001 22 O 0.000077 0.000546 0.000002 0.000000 -0.000002 0.000001 23 O -0.027253 0.059477 0.000500 -0.000067 0.000409 0.000098 24 H 0.360191 -0.019723 -0.032113 -0.005373 0.007225 -0.005771 25 N 6.603289 0.323898 0.266506 -0.027300 -0.032165 -0.024581 26 H 0.323898 0.426735 -0.034814 0.006655 -0.005253 -0.007096 27 C 0.266506 -0.034814 4.803012 0.409416 0.410876 0.412311 28 H -0.027300 0.006655 0.409416 0.527404 -0.022943 -0.026911 29 H -0.032165 -0.005253 0.410876 -0.022943 0.526575 -0.027350 30 H -0.024581 -0.007096 0.412311 -0.026911 -0.027350 0.538872 Mulliken charges: 1 1 C 0.325147 2 O -0.586611 3 H 0.363587 4 H 0.280625 5 C -0.274157 6 H 0.137641 7 H 0.149688 8 H 0.139616 9 C 0.312608 10 N -0.379165 11 H 0.238971 12 C -0.248683 13 H 0.141910 14 H 0.123409 15 H 0.141216 16 O -0.376143 17 H 0.300938 18 C -0.330729 19 H 0.123518 20 H 0.134567 21 H 0.129961 22 O -0.506343 23 O -0.534752 24 H 0.249863 25 N -0.524956 26 H 0.270450 27 C -0.224687 28 H 0.141104 29 H 0.143723 30 H 0.137682 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.325147 2 O 0.057601 5 C 0.152788 9 C 0.312608 10 N -0.140193 12 C 0.157852 16 O -0.075205 18 C 0.057317 22 O -0.506343 23 O -0.534752 25 N -0.004643 27 C 0.197823 APT charges: 1 1 C 1.729532 2 O -1.257021 3 H 0.843877 4 H 0.266331 5 C -0.079244 6 H 0.029672 7 H 0.007257 8 H 0.023625 9 C 1.416143 10 N -0.967970 11 H 0.416991 12 C 0.370407 13 H 0.013043 14 H -0.041080 15 H -0.023690 16 O -1.161539 17 H 0.799327 18 C -0.100044 19 H -0.006176 20 H 0.007415 21 H 0.006010 22 O -1.174951 23 O -1.224493 24 H 0.171305 25 N -0.716573 26 H 0.382526 27 C 0.299549 28 H -0.007589 29 H 0.010414 30 H -0.033053 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.729532 2 O -0.146813 5 C -0.018689 9 C 1.416143 10 N -0.550979 12 C 0.318679 16 O -0.362212 18 C -0.092795 22 O -1.174951 23 O -1.224493 25 N -0.162742 27 C 0.269321 Electronic spatial extent (au): = 2715.6804 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6489 Y= 5.8703 Z= -1.3647 Tot= 6.5833 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.2211 YY= -70.6713 ZZ= -70.8308 XY= 5.3464 XZ= -4.5551 YZ= -4.6255 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9801 YY= 0.5698 ZZ= 0.4103 XY= 5.3464 XZ= -4.5551 YZ= -4.6255 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9336 YYY= 50.4461 ZZZ= -22.4023 XYY= -4.7490 XXY= -6.4603 XXZ= 1.1357 XZZ= -5.7277 YZZ= 7.9510 YYZ= -3.8684 XYZ= -11.8978 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1855.2881 YYYY= -1088.2381 ZZZZ= -378.6954 XXXY= 21.5005 XXXZ= -12.0520 YYYX= 18.7668 YYYZ= -39.2687 ZZZX= 5.1648 ZZZY= -1.6899 XXYY= -507.9122 XXZZ= -382.4947 YYZZ= -252.8079 XXYZ= -8.7495 YYXZ= 2.0663 ZZXY= 9.5823 N-N= 8.340266307383D+02 E-N=-3.192299754682D+03 KE= 6.476121543055D+02 Exact polarizability: 129.359 3.505 122.228 -1.452 6.949 106.876 Approx polarizability: 109.406 0.962 114.141 0.193 9.014 105.825 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000634419 -0.004254604 0.005455285 2 8 0.006006672 0.011059050 -0.003980437 3 1 -0.006169655 -0.004948360 -0.001184890 4 1 0.001245410 0.003364143 0.000158573 5 6 0.000305980 0.000567730 0.000069906 6 1 0.000908280 0.001044129 -0.000470080 7 1 -0.000939196 0.000437280 -0.000632088 8 1 0.000729971 0.000865019 -0.000406183 9 6 0.000061042 0.000111248 -0.000128821 10 7 0.000299883 -0.000328048 0.000899343 11 1 0.000313098 -0.000485594 0.000921027 12 6 0.000112243 -0.000138255 0.000559245 13 1 -0.000032784 -0.000025251 0.000357795 14 1 0.000520875 -0.000777806 -0.000158616 15 1 -0.000066397 -0.000016112 0.000277365 16 8 0.000323275 0.000626015 0.000404049 17 1 0.000749224 0.000216646 0.000062750 18 6 0.000076619 0.000068250 0.000027380 19 1 0.000050354 0.000006718 0.000083741 20 1 0.000031072 0.000055540 0.000074806 21 1 0.000246444 0.000074505 0.000099615 22 8 -0.000042876 0.000083150 0.000180705 23 8 0.000094197 0.000106052 -0.000302122 24 1 -0.001717871 -0.001662346 -0.000383032 25 7 -0.000327376 -0.000269030 -0.000000861 26 1 -0.001122238 -0.001343806 -0.000346395 27 6 -0.000419313 -0.000960241 -0.000203781 28 1 -0.000679602 -0.001092172 -0.000351787 29 1 -0.000561880 -0.000747525 -0.000339015 30 1 -0.000629870 -0.001636326 -0.000743476 ------------------------------------------------------------------- Cartesian Forces: Max 0.011059050 RMS 0.001905505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.09555 -0.00002 0.00021 0.00037 0.00087 Eigenvalues --- 0.00094 0.00112 0.00141 0.00182 0.00223 Eigenvalues --- 0.00248 0.00300 0.00462 0.00576 0.00734 Eigenvalues --- 0.00873 0.01216 0.01358 0.01544 0.01749 Eigenvalues --- 0.01900 0.02456 0.03080 0.03547 0.03899 Eigenvalues --- 0.04296 0.04524 0.04818 0.05122 0.05298 Eigenvalues --- 0.05665 0.06514 0.07214 0.08048 0.08134 Eigenvalues --- 0.08322 0.08828 0.09258 0.09586 0.09658 Eigenvalues --- 0.09974 0.10345 0.10562 0.10669 0.11289 Eigenvalues --- 0.11907 0.12674 0.13508 0.14931 0.15457 Eigenvalues --- 0.15868 0.17456 0.17573 0.19700 0.21423 Eigenvalues --- 0.22283 0.23226 0.24253 0.30030 0.32515 Eigenvalues --- 0.38174 0.39690 0.43518 0.52276 0.61736 Eigenvalues --- 0.62751 0.65519 0.71756 0.77119 0.77687 Eigenvalues --- 0.80088 0.82687 0.83887 0.85323 0.85630 Eigenvalues --- 0.87328 0.89296 0.93324 1.05562 1.06114 Eigenvalues --- 1.09282 1.11064 1.14867 1.38376 Eigenvectors required to have negative eigenvalues: X3 Y3 Y2 Z1 Y1 1 0.53993 0.48046 -0.31438 -0.29637 0.28346 Z3 Z2 X25 Y25 Y30 1 0.23564 0.21908 -0.11413 -0.11125 -0.09593 RFO step: Lambda0=1.783946534D-03 Lambda=-4.21944692D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.559 B after Tr= 0.001501 0.001942 0.001009 Rot= 1.000000 0.000128 -0.000218 -0.000136 Ang= 0.03 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.91695 0.00063 0.00000 0.00829 0.01024 -2.90671 Y1 -1.76868 -0.00425 0.00000 0.00634 0.00747 -1.76122 Z1 -0.09390 0.00546 0.00000 0.01342 0.01615 -0.07775 X2 -2.86110 0.00601 0.00000 -0.01937 -0.01917 -2.88027 Y2 0.79441 0.01106 0.00000 0.06315 0.06368 0.85809 Z2 -2.45874 -0.00398 0.00000 0.00718 0.00923 -2.44951 X3 -1.16401 -0.00617 0.00000 0.04790 0.04784 -1.11618 Y3 2.27836 -0.00495 0.00000 0.07683 0.07793 2.35629 Z3 -2.12526 -0.00118 0.00000 0.02031 0.02120 -2.10405 X4 -2.57880 0.00125 0.00000 -0.02914 -0.02935 -2.60815 Y4 -0.16077 0.00336 0.00000 0.08537 0.08559 -0.07519 Z4 -3.97902 0.00016 0.00000 -0.00619 -0.00403 -3.98305 X5 -5.68783 0.00031 0.00000 0.00502 0.00712 -5.68071 Y5 -2.41513 0.00057 0.00000 0.03410 0.03446 -2.38066 Z5 -0.10065 0.00007 0.00000 -0.01802 -0.01394 -0.11459 X6 -6.20053 0.00091 0.00000 0.02357 0.02511 -6.17543 Y6 -3.29039 0.00104 0.00000 0.06701 0.06677 -3.22361 Z6 -1.89096 -0.00047 0.00000 -0.03876 -0.03424 -1.92520 X7 -5.97094 -0.00094 0.00000 -0.04419 -0.04106 -6.01200 Y7 -3.79959 0.00044 0.00000 0.02277 0.02343 -3.77616 Z7 1.40937 -0.00063 0.00000 -0.03815 -0.03356 1.37581 X8 -6.89276 0.00073 0.00000 0.02905 0.03085 -6.86191 Y8 -0.78624 0.00087 0.00000 0.05273 0.05285 -0.73339 Z8 0.24315 -0.00041 0.00000 -0.02410 -0.01991 0.22324 X9 4.34717 0.00006 0.00000 0.01439 0.01644 4.36361 Y9 -1.45290 0.00011 0.00000 0.00708 0.01031 -1.44260 Z9 0.36086 -0.00013 0.00000 -0.00031 -0.00083 0.36004 X10 -1.97069 0.00030 0.00000 0.00592 0.00846 -1.96222 Y10 -0.60647 -0.00033 0.00000 -0.01141 -0.00949 -0.61596 Z10 1.99381 0.00090 0.00000 0.02280 0.02482 2.01863 X11 -0.05439 0.00031 0.00000 0.00621 0.00865 -0.04574 Y11 -0.30506 -0.00049 0.00000 -0.01967 -0.01724 -0.32231 Z11 1.92337 0.00092 0.00000 0.03501 0.03613 1.95950 X12 -3.39595 0.00011 0.00000 0.00657 0.00910 -3.38686 Y12 1.40090 -0.00014 0.00000 -0.01505 -0.01321 1.38769 Z12 3.20166 0.00056 0.00000 0.02935 0.03148 3.23315 X13 -2.18249 -0.00003 0.00000 0.00448 0.00738 -2.17511 Y13 2.28931 -0.00003 0.00000 -0.01580 -0.01327 2.27604 Z13 4.60883 0.00036 0.00000 0.03174 0.03312 4.64195 X14 -4.02612 0.00052 0.00000 0.00973 0.01128 -4.01483 Y14 2.85307 -0.00078 0.00000 -0.01961 -0.01829 2.83478 Z14 1.86034 -0.00016 0.00000 0.02465 0.02668 1.88702 X15 -5.05504 -0.00007 0.00000 0.00476 0.00792 -5.04712 Y15 0.65617 -0.00002 0.00000 -0.01575 -0.01412 0.64206 Z15 4.17732 0.00028 0.00000 0.02590 0.02894 4.20626 X16 -1.52781 0.00032 0.00000 0.01179 0.01372 -1.51409 Y16 -3.50351 0.00063 0.00000 0.02401 0.02524 -3.47827 Z16 -1.19648 0.00040 0.00000 -0.00371 -0.00116 -1.19763 X17 0.38619 0.00075 0.00000 0.01024 0.01222 0.39842 Y17 -3.26040 0.00022 0.00000 0.01900 0.02082 -3.23959 Z17 -0.93197 0.00006 0.00000 0.00133 0.00300 -0.92897 X18 7.21254 0.00008 0.00000 0.01375 0.01584 7.22838 Y18 -1.60704 0.00007 0.00000 0.00237 0.00637 -1.60067 Z18 0.33344 0.00003 0.00000 0.01318 0.01146 0.34489 X19 8.04437 0.00005 0.00000 0.00933 0.01164 8.05602 Y19 -0.28169 0.00001 0.00000 -0.00049 0.00408 -0.27761 Z19 1.67029 0.00008 0.00000 0.01864 0.01621 1.68650 X20 7.81723 0.00003 0.00000 0.00872 0.01152 7.82875 Y20 -3.53180 0.00006 0.00000 0.00085 0.00512 -3.52668 Z20 0.75929 0.00007 0.00000 0.01256 0.01106 0.77035 X21 7.87679 0.00025 0.00000 0.02359 0.02473 7.90152 Y21 -1.16055 0.00007 0.00000 0.00536 0.00906 -1.15149 Z21 -1.57198 0.00010 0.00000 0.01720 0.01507 -1.55691 X22 3.18500 -0.00004 0.00000 0.01429 0.01631 3.20131 Y22 -3.16566 0.00008 0.00000 0.00142 0.00404 -3.16162 Z22 -0.80044 0.00018 0.00000 0.01136 0.01178 -0.78866 X23 3.32481 0.00009 0.00000 0.01292 0.01495 3.33976 Y23 0.37904 0.00011 0.00000 0.02035 0.02357 0.40261 Z23 1.48712 -0.00030 0.00000 -0.01955 -0.02010 1.46702 X24 1.77642 -0.00172 0.00000 -0.04019 -0.04123 1.73519 Y24 4.17763 -0.00166 0.00000 -0.07236 -0.07078 4.10686 Z24 -3.24142 -0.00038 0.00000 -0.03072 -0.03151 -3.27293 X25 0.76869 -0.00033 0.00000 -0.01600 -0.01626 0.75244 Y25 3.87114 -0.00027 0.00000 -0.05398 -0.05225 3.81888 Z25 -1.63418 -0.00000 0.00000 -0.01374 -0.01403 -1.64821 X26 1.93632 -0.00112 0.00000 -0.02079 -0.02026 1.91607 Y26 2.83925 -0.00134 0.00000 -0.06709 -0.06475 2.77450 Z26 -0.46106 -0.00035 0.00000 -0.01519 -0.01572 -0.47678 X27 0.19537 -0.00042 0.00000 -0.03278 -0.03320 0.16218 Y27 6.33137 -0.00096 0.00000 -0.05839 -0.05652 6.27484 Z27 -0.44734 -0.00020 0.00000 -0.02250 -0.02317 -0.47051 X28 -1.01770 -0.00068 0.00000 -0.04489 -0.04614 -1.06385 Y28 7.45137 -0.00109 0.00000 -0.07722 -0.07600 7.37537 Z28 -1.67976 -0.00035 0.00000 -0.02691 -0.02732 -1.70708 X29 -0.78582 -0.00056 0.00000 -0.02832 -0.02787 -0.81370 Y29 6.01655 -0.00075 0.00000 -0.06463 -0.06257 5.95398 Z29 1.33518 -0.00034 0.00000 -0.02166 -0.02182 1.31337 X30 1.91400 -0.00063 0.00000 -0.03623 -0.03678 1.87722 Y30 7.41329 -0.00164 0.00000 -0.05471 -0.05228 7.36101 Z30 -0.05389 -0.00074 0.00000 -0.03332 -0.03500 -0.08889 Item Value Threshold Converged? Maximum Force 0.011059 0.000450 NO RMS Force 0.001906 0.000300 NO Maximum Displacement 0.085585 0.001800 NO RMS Displacement 0.031551 0.001200 NO Predicted change in Energy=-1.153975D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538164 -0.931995 -0.041143 2 8 0 -1.524171 0.454083 -1.296224 3 1 0 -0.590655 1.246894 -1.113417 4 1 0 -1.380174 -0.039787 -2.107740 5 6 0 -3.006102 -1.259792 -0.060637 6 1 0 -3.267896 -1.705863 -1.018770 7 1 0 -3.181415 -1.998260 0.728049 8 1 0 -3.631165 -0.388093 0.118132 9 6 0 2.309123 -0.763390 0.190522 10 7 0 -1.038364 -0.325952 1.068210 11 1 0 -0.024202 -0.170557 1.036921 12 6 0 -1.792248 0.734336 1.710907 13 1 0 -1.151019 1.204430 2.456415 14 1 0 -2.124558 1.500103 0.998570 15 1 0 -2.670821 0.339762 2.225855 16 8 0 -0.801221 -1.840621 -0.633760 17 1 0 0.210833 -1.714316 -0.491591 18 6 0 3.825093 -0.847038 0.182510 19 1 0 4.263062 -0.146907 0.892460 20 1 0 4.142796 -1.866237 0.407651 21 1 0 4.181306 -0.609344 -0.823882 22 8 0 1.694060 -1.673060 -0.417339 23 8 0 1.767325 0.213052 0.776315 24 1 0 0.918221 2.173255 -1.731963 25 7 0 0.398172 2.020866 -0.872194 26 1 0 1.013939 1.468203 -0.252300 27 6 0 0.085820 3.320505 -0.248981 28 1 0 -0.562963 3.902879 -0.903347 29 1 0 -0.430589 3.150708 0.695003 30 1 0 0.993383 3.895280 -0.047041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.869930 0.000000 3 H 2.606742 1.238314 0.000000 4 H 2.256506 0.960834 1.807642 0.000000 5 C 1.504218 2.580730 3.636786 2.884907 0.000000 6 H 2.132275 2.789789 3.986898 2.743202 1.088822 7 H 2.104484 3.585823 4.542473 3.888674 1.094575 8 H 2.168375 2.673778 3.665324 3.184774 1.087438 9 C 3.857941 4.287983 3.761676 4.406418 5.344259 10 N 1.359321 2.536733 2.726497 3.207084 2.453232 11 H 2.008504 2.843176 2.637042 3.427047 3.358987 12 C 2.431234 3.032036 3.111807 3.918053 2.930590 13 H 3.309379 3.845070 3.613794 4.736254 3.981115 14 H 2.709236 2.592432 2.622491 3.546059 3.084811 15 H 2.835411 3.705795 4.037415 4.537607 2.810522 16 O 1.311443 2.495432 3.131638 2.398084 2.351028 17 H 1.968227 2.891302 3.130146 2.819093 3.277344 18 C 5.368590 5.700368 5.055967 5.743840 6.847971 19 H 5.928086 6.216397 5.433672 6.392088 7.415366 20 H 5.774732 6.356225 5.866071 6.337690 7.189841 21 H 5.781792 5.822925 5.128456 5.736092 7.257028 22 O 3.337360 3.956537 3.772344 3.869877 4.731760 23 O 3.592440 3.897109 3.193741 4.276500 5.065112 24 H 4.305262 3.018394 1.875487 3.212692 5.475350 25 N 3.627593 2.515952 1.278671 2.989211 4.796919 26 H 3.509810 2.925785 1.834454 3.383559 4.862039 27 C 4.556783 3.450386 2.346215 4.110436 5.529428 28 H 5.007037 3.601731 2.664423 4.202739 5.773410 29 H 4.293844 3.526003 2.630686 4.351591 5.163020 30 H 5.450812 4.443015 3.265009 5.036369 6.524634 6 7 8 9 10 6 H 0.000000 7 H 1.773232 0.000000 8 H 1.777928 1.779582 0.000000 9 C 5.783924 5.653304 5.952571 0.000000 10 N 3.351187 2.739524 2.762087 3.488173 0.000000 11 H 4.135768 3.661133 3.728495 2.551910 1.026475 12 C 3.947562 3.219142 2.679252 4.623418 1.451072 13 H 5.002787 4.167371 3.762289 4.580302 2.069269 14 H 3.956652 3.664515 2.571054 5.043200 2.125828 15 H 3.881839 2.823203 2.427865 5.491754 2.109083 16 O 2.500176 2.746762 3.268603 3.393244 2.290669 17 H 3.518457 3.616005 4.109936 2.402573 2.433316 18 C 7.245077 7.121381 7.470646 1.518297 4.970835 19 H 7.924548 7.672990 7.935778 2.165790 5.307359 20 H 7.548427 7.332405 7.918536 2.150762 5.445479 21 H 7.531994 7.651616 7.872169 2.134904 5.559251 22 O 4.998380 5.018757 5.504170 1.255108 3.389350 23 O 5.679613 5.420540 5.471588 1.261006 2.871866 24 H 5.751502 6.345094 5.538978 3.775505 4.232639 25 N 5.229728 5.614944 4.797853 3.540223 3.366951 26 H 5.384820 5.529778 5.015979 2.617938 3.028975 27 C 6.091334 6.318122 5.263501 4.670593 4.036760 28 H 6.227999 6.658917 5.373055 5.587440 4.689995 29 H 5.879933 5.837808 4.806202 4.804236 3.549062 30 H 7.104616 7.263850 6.305634 4.846733 4.815661 11 12 13 14 15 11 H 0.000000 12 C 2.097397 0.000000 13 H 2.274923 1.089929 0.000000 14 H 2.684041 1.097385 1.777783 0.000000 15 H 2.945943 1.092131 1.763691 1.775112 0.000000 16 O 2.486774 3.620774 4.352457 3.946664 4.053008 17 H 2.185127 3.854767 4.366287 4.243479 4.461802 18 C 4.000589 6.032516 5.843018 6.447741 6.912354 19 H 4.289762 6.173591 5.795201 6.597393 7.077678 20 H 4.542597 6.609554 6.453752 7.138709 7.389024 21 H 4.619677 6.626762 6.517961 6.894564 7.559982 22 O 2.706438 4.741237 4.963153 5.162906 5.485445 23 O 1.850578 3.716955 3.510314 4.105198 4.670584 24 H 3.748111 4.611993 4.771046 4.143362 5.648650 25 N 2.936912 3.622914 3.761143 3.183570 4.673621 26 H 2.329241 3.502488 3.477608 3.378736 4.581712 27 C 3.721984 3.749209 3.650577 3.123462 4.754862 28 H 4.543983 4.287788 4.349187 3.439360 5.189487 29 H 3.363460 2.953816 2.722056 2.384572 3.906861 30 H 4.329144 4.565270 4.255165 4.068383 5.588753 16 17 18 19 20 16 O 0.000000 17 H 1.029766 0.000000 18 C 4.801695 3.777494 0.000000 19 H 5.553825 4.559926 1.089049 0.000000 20 H 5.052573 4.036342 1.091051 1.790418 0.000000 21 H 5.135928 4.134735 1.093714 1.779427 1.760095 22 O 2.510247 1.485658 2.362929 3.262589 2.591184 23 O 3.578171 2.782984 2.389728 2.524235 3.178399 24 H 4.502636 4.141513 4.608392 4.843419 5.594044 25 N 4.050491 3.759194 4.591411 4.769760 5.547052 26 H 3.793235 3.290998 3.667695 3.804715 4.619933 27 C 5.250915 5.042212 5.615760 5.547539 6.617591 28 H 5.754757 5.685172 6.557120 6.551046 7.559470 29 H 5.178450 5.048553 5.861352 5.739653 6.794716 30 H 6.038659 5.681336 5.528187 5.283251 6.581841 21 22 23 24 25 21 H 0.000000 22 O 2.735536 0.000000 23 O 3.010692 2.233292 0.000000 24 H 4.383513 4.138152 3.294667 0.000000 25 N 4.607867 3.940977 2.803632 1.016305 0.000000 26 H 3.830812 3.218281 1.789146 1.641847 1.033863 27 C 5.705018 5.248854 3.678989 2.051416 1.474795 28 H 6.547867 6.035018 4.676145 2.423244 2.113463 29 H 6.141220 5.387038 3.669777 2.943615 2.102260 30 H 5.572968 5.624454 3.851715 2.410390 2.132741 26 27 28 29 30 26 H 0.000000 27 C 2.071820 0.000000 28 H 2.972899 1.090079 0.000000 29 H 2.411403 1.089319 1.771442 0.000000 30 H 2.435828 1.093078 1.776381 1.769948 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476526 -1.042163 -0.071775 2 8 0 -1.550719 0.366278 -1.299547 3 1 0 -0.674210 1.216886 -1.095537 4 1 0 -1.369484 -0.100481 -2.119602 5 6 0 -2.918649 -1.468461 -0.106791 6 1 0 -3.144793 -1.912196 -1.075032 7 1 0 -3.047175 -2.232624 0.666274 8 1 0 -3.602436 -0.644948 0.085000 9 6 0 2.349195 -0.617252 0.187103 10 7 0 -1.024553 -0.425690 1.052251 11 1 0 -0.023172 -0.201178 1.030312 12 6 0 -1.851963 0.567990 1.710737 13 1 0 -1.247860 1.065678 2.469230 14 1 0 -2.232109 1.323391 1.011372 15 1 0 -2.704167 0.104517 2.212427 16 8 0 -0.676580 -1.886704 -0.677349 17 1 0 0.323827 -1.694792 -0.526444 18 6 0 3.867365 -0.597561 0.186916 19 1 0 4.253206 0.116485 0.913065 20 1 0 4.252566 -1.597091 0.394166 21 1 0 4.211505 -0.316312 -0.812423 22 8 0 1.800430 -1.554366 -0.442159 23 8 0 1.739361 0.308325 0.788389 24 1 0 0.771158 2.255679 -1.686530 25 7 0 0.258478 2.051299 -0.833146 26 1 0 0.907374 1.529554 -0.220293 27 6 0 -0.144618 3.314106 -0.186732 28 1 0 -0.828306 3.863928 -0.833677 29 1 0 -0.652895 3.090939 0.750534 30 1 0 0.720739 3.945082 0.032003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9248618 0.6169337 0.4619548 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 834.8223881428 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 834.8013211041 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= 1.89D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999981 -0.002757 -0.000815 -0.005478 Ang= -0.71 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-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= 13970892. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2139. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2152 1448. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2139. Iteration 1 A^-1*A deviation from orthogonality is 1.41D-15 for 2095 1603. Error on total polarization charges = 0.00568 SCF Done: E(RwB97XD) = -649.901632982 A.U. after 15 cycles NFock= 15 Conv=0.89D-10 -V/T= 2.0035 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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.92D+01 1.83D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 4.60D+00 4.58D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 9.15D-02 3.37D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 5.65D-04 2.96D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.56D-06 1.76D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.76D-08 1.23D-05. 83 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 8.88D-11 1.17D-06. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 4.15D-13 5.90D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.95D-15 5.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 642 with 93 vectors. Isotropic polarizability for W= 0.000000 119.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24700 -19.21842 -19.19123 -19.19005 -14.46827 Alpha occ. eigenvalues -- -14.43158 -10.42435 -10.37639 -10.32506 -10.31094 Alpha occ. eigenvalues -- -10.28123 -10.26272 -1.17446 -1.14108 -1.07306 Alpha occ. eigenvalues -- -1.04882 -1.02874 -1.02063 -0.85155 -0.81309 Alpha occ. eigenvalues -- -0.79769 -0.79296 -0.69409 -0.65269 -0.63261 Alpha occ. eigenvalues -- -0.61814 -0.59530 -0.57726 -0.57381 -0.56077 Alpha occ. eigenvalues -- -0.53014 -0.52534 -0.52204 -0.51861 -0.51175 Alpha occ. eigenvalues -- -0.50525 -0.48514 -0.48242 -0.48118 -0.46698 Alpha occ. eigenvalues -- -0.46517 -0.46223 -0.44115 -0.43498 -0.37287 Alpha occ. eigenvalues -- -0.36679 -0.34679 -0.33767 -0.33139 -0.32442 Alpha virt. eigenvalues -- 0.10141 0.11227 0.12086 0.13271 0.13717 Alpha virt. eigenvalues -- 0.15189 0.16921 0.17029 0.17735 0.18527 Alpha virt. eigenvalues -- 0.19935 0.20690 0.21098 0.21397 0.21862 Alpha virt. eigenvalues -- 0.22743 0.23627 0.24377 0.26930 0.27180 Alpha virt. eigenvalues -- 0.28701 0.30604 0.31369 0.33493 0.35436 Alpha virt. eigenvalues -- 0.36346 0.37848 0.38121 0.39336 0.39799 Alpha virt. eigenvalues -- 0.40523 0.40687 0.41870 0.42424 0.43511 Alpha virt. eigenvalues -- 0.45533 0.46805 0.48138 0.49813 0.51248 Alpha virt. eigenvalues -- 0.51487 0.52294 0.54765 0.55854 0.57387 Alpha virt. eigenvalues -- 0.58262 0.59257 0.59804 0.62185 0.63120 Alpha virt. eigenvalues -- 0.63801 0.64665 0.65449 0.65950 0.66938 Alpha virt. eigenvalues -- 0.67245 0.67690 0.68031 0.68576 0.69682 Alpha virt. eigenvalues -- 0.70113 0.71081 0.72685 0.75002 0.77100 Alpha virt. eigenvalues -- 0.77466 0.77924 0.79201 0.83039 0.84254 Alpha virt. eigenvalues -- 0.86031 0.86484 0.87715 0.88495 0.91730 Alpha virt. eigenvalues -- 0.93899 0.95828 0.98062 1.00870 1.02956 Alpha virt. eigenvalues -- 1.04763 1.06289 1.07960 1.09697 1.12413 Alpha virt. eigenvalues -- 1.13119 1.14275 1.18219 1.21355 1.22480 Alpha virt. eigenvalues -- 1.23116 1.25072 1.28275 1.28455 1.31438 Alpha virt. eigenvalues -- 1.33830 1.34545 1.36899 1.39969 1.43867 Alpha virt. eigenvalues -- 1.44660 1.45409 1.46892 1.48919 1.50777 Alpha virt. eigenvalues -- 1.50902 1.52204 1.52799 1.54047 1.55065 Alpha virt. eigenvalues -- 1.55228 1.57483 1.57996 1.58354 1.59510 Alpha virt. eigenvalues -- 1.59989 1.60324 1.61245 1.61826 1.62778 Alpha virt. eigenvalues -- 1.64062 1.64545 1.66953 1.67326 1.67626 Alpha virt. eigenvalues -- 1.68769 1.71376 1.73254 1.74326 1.75579 Alpha virt. eigenvalues -- 1.77266 1.79923 1.81888 1.83150 1.84102 Alpha virt. eigenvalues -- 1.86209 1.88076 1.89821 1.90650 1.91554 Alpha virt. eigenvalues -- 1.92832 1.93675 1.95008 1.96185 1.96966 Alpha virt. eigenvalues -- 1.98776 2.00923 2.02780 2.05346 2.07223 Alpha virt. eigenvalues -- 2.10327 2.13594 2.14915 2.15646 2.17400 Alpha virt. eigenvalues -- 2.20689 2.21826 2.23163 2.24035 2.25847 Alpha virt. eigenvalues -- 2.28231 2.30817 2.33506 2.38520 2.40253 Alpha virt. eigenvalues -- 2.42399 2.43806 2.45565 2.47157 2.47901 Alpha virt. eigenvalues -- 2.48004 2.49904 2.51196 2.53420 2.54523 Alpha virt. eigenvalues -- 2.54722 2.56392 2.57043 2.57592 2.59326 Alpha virt. eigenvalues -- 2.60675 2.61936 2.63052 2.64076 2.65012 Alpha virt. eigenvalues -- 2.65803 2.66146 2.68479 2.69778 2.71824 Alpha virt. eigenvalues -- 2.72378 2.73344 2.74542 2.77583 2.79211 Alpha virt. eigenvalues -- 2.81204 2.84738 2.86026 2.87469 2.90344 Alpha virt. eigenvalues -- 2.92981 2.95177 2.98068 2.98968 3.00702 Alpha virt. eigenvalues -- 3.02874 3.04481 3.06029 3.11312 3.15081 Alpha virt. eigenvalues -- 3.16005 3.16122 3.20062 3.21349 3.23864 Alpha virt. eigenvalues -- 3.25808 3.27074 3.28429 3.35662 3.38786 Alpha virt. eigenvalues -- 3.39356 3.43901 3.45601 3.48780 3.50217 Alpha virt. eigenvalues -- 3.55892 3.62544 3.64380 3.71699 3.74260 Alpha virt. eigenvalues -- 3.84310 3.87199 3.87549 3.88601 3.89027 Alpha virt. eigenvalues -- 3.89132 3.91089 3.94781 3.95761 3.98133 Alpha virt. eigenvalues -- 4.03307 4.11350 4.14360 4.25432 4.28851 Alpha virt. eigenvalues -- 4.60578 4.79115 4.89681 4.95649 4.98042 Alpha virt. eigenvalues -- 5.03355 5.05612 5.10484 5.14780 5.20204 Alpha virt. eigenvalues -- 5.24870 5.46118 5.49711 5.69474 5.78059 Alpha virt. eigenvalues -- 5.93249 6.02011 23.85469 23.93159 23.99386 Alpha virt. eigenvalues -- 24.02796 24.06580 24.06915 35.65971 35.73635 Alpha virt. eigenvalues -- 50.05078 50.08466 50.11259 50.16212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.704976 0.084712 -0.006273 -0.010730 0.337880 -0.023311 2 O 0.084712 8.257309 0.183524 0.296926 -0.038948 0.001250 3 H -0.006273 0.183524 0.332662 -0.014983 0.002413 -0.000216 4 H -0.010730 0.296926 -0.014983 0.436582 -0.002011 0.000934 5 C 0.337880 -0.038948 0.002413 -0.002011 4.922343 0.394079 6 H -0.023311 0.001250 -0.000216 0.000934 0.394079 0.514887 7 H -0.040864 0.004291 -0.000224 -0.000268 0.396347 -0.015571 8 H -0.021526 0.000762 0.000035 -0.000161 0.396393 -0.018986 9 C 0.004843 -0.000387 0.001065 0.000042 0.000097 -0.000004 10 N 0.384809 -0.056727 0.002880 0.004263 -0.075192 0.005531 11 H -0.032177 0.003622 0.000403 -0.000358 0.004219 -0.000125 12 C -0.056403 -0.003681 -0.001138 0.000139 -0.006914 0.000075 13 H 0.005934 -0.000065 -0.000112 0.000028 0.000121 0.000007 14 H -0.014602 0.014480 -0.003034 -0.000586 -0.003857 0.000232 15 H -0.005561 -0.000682 0.000209 -0.000005 0.003864 -0.000040 16 O 0.391984 -0.049732 0.002887 0.009953 -0.059944 0.004184 17 H -0.036109 0.006655 0.000182 0.000068 0.002958 0.000110 18 C 0.000091 -0.000002 0.000064 -0.000002 0.000001 0.000000 19 H -0.000007 0.000000 -0.000008 0.000000 -0.000000 -0.000000 20 H -0.000005 -0.000000 -0.000002 -0.000000 -0.000000 -0.000000 21 H -0.000012 0.000001 -0.000009 0.000000 -0.000000 -0.000000 22 O 0.001657 -0.000113 0.000311 0.000170 -0.000008 0.000014 23 O 0.002036 -0.000094 0.000213 -0.000105 0.000021 0.000005 24 H 0.000010 0.002905 -0.007479 -0.000091 0.000006 -0.000002 25 N -0.000205 -0.101729 0.179840 0.006933 -0.000056 0.000028 26 H 0.001742 0.002646 -0.011644 -0.000025 0.000035 -0.000007 27 C 0.000051 0.003324 -0.014998 -0.000193 -0.000002 -0.000000 28 H 0.000009 0.000953 -0.003089 0.000069 0.000001 -0.000000 29 H 0.000216 0.000312 -0.003250 -0.000000 0.000013 -0.000001 30 H -0.000028 -0.000241 0.002891 0.000003 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.040864 -0.021526 0.004843 0.384809 -0.032177 -0.056403 2 O 0.004291 0.000762 -0.000387 -0.056727 0.003622 -0.003681 3 H -0.000224 0.000035 0.001065 0.002880 0.000403 -0.001138 4 H -0.000268 -0.000161 0.000042 0.004263 -0.000358 0.000139 5 C 0.396347 0.396393 0.000097 -0.075192 0.004219 -0.006914 6 H -0.015571 -0.018986 -0.000004 0.005531 -0.000125 0.000075 7 H 0.528317 -0.021252 -0.000004 0.002500 0.000021 -0.001011 8 H -0.021252 0.525077 -0.000000 -0.002762 -0.000183 0.002113 9 C -0.000004 -0.000000 4.525148 -0.001323 -0.007264 0.000318 10 N 0.002500 -0.002762 -0.001323 6.666584 0.339198 0.296640 11 H 0.000021 -0.000183 -0.007264 0.339198 0.420153 -0.032160 12 C -0.001011 0.002113 0.000318 0.296640 -0.032160 4.824644 13 H -0.000085 0.000518 0.000023 -0.020769 -0.010657 0.406038 14 H 0.000756 -0.000658 -0.000011 -0.046369 0.003889 0.405270 15 H -0.000086 -0.001923 -0.000008 -0.034526 0.002506 0.413307 16 O 0.000421 0.003355 0.001840 -0.056931 -0.004487 0.003163 17 H -0.000398 -0.000142 -0.015468 -0.001375 0.006625 -0.000476 18 C -0.000000 0.000000 0.336007 -0.000248 0.003173 0.000001 19 H -0.000000 -0.000000 -0.036963 0.000024 -0.000147 -0.000001 20 H 0.000000 -0.000000 -0.031468 0.000029 -0.000439 0.000000 21 H -0.000000 -0.000000 -0.022322 0.000006 -0.000007 -0.000000 22 O 0.000009 0.000013 0.482576 0.000435 -0.000225 0.000026 23 O -0.000001 0.000003 0.459160 -0.031075 0.070579 -0.000331 24 H -0.000001 0.000001 0.000341 0.000013 0.000041 0.000010 25 N 0.000026 -0.000033 0.001551 -0.000309 0.000545 0.000583 26 H -0.000003 -0.000009 -0.010416 0.002454 -0.004866 -0.000584 27 C -0.000001 0.000007 0.000131 -0.000269 0.000011 -0.001265 28 H -0.000000 0.000008 -0.000013 0.000049 -0.000039 -0.000087 29 H -0.000003 -0.000013 -0.000003 -0.000206 0.000101 0.001437 30 H 0.000000 0.000000 0.000043 -0.000027 0.000000 0.000085 13 14 15 16 17 18 1 C 0.005934 -0.014602 -0.005561 0.391984 -0.036109 0.000091 2 O -0.000065 0.014480 -0.000682 -0.049732 0.006655 -0.000002 3 H -0.000112 -0.003034 0.000209 0.002887 0.000182 0.000064 4 H 0.000028 -0.000586 -0.000005 0.009953 0.000068 -0.000002 5 C 0.000121 -0.003857 0.003864 -0.059944 0.002958 0.000001 6 H 0.000007 0.000232 -0.000040 0.004184 0.000110 0.000000 7 H -0.000085 0.000756 -0.000086 0.000421 -0.000398 -0.000000 8 H 0.000518 -0.000658 -0.001923 0.003355 -0.000142 0.000000 9 C 0.000023 -0.000011 -0.000008 0.001840 -0.015468 0.336007 10 N -0.020769 -0.046369 -0.034526 -0.056931 -0.001375 -0.000248 11 H -0.010657 0.003889 0.002506 -0.004487 0.006625 0.003173 12 C 0.406038 0.405270 0.413307 0.003163 -0.000476 0.000001 13 H 0.524410 -0.028677 -0.020168 -0.000171 -0.000002 -0.000002 14 H -0.028677 0.588632 -0.039779 0.000071 0.000026 -0.000002 15 H -0.020168 -0.039779 0.541030 -0.000010 -0.000049 -0.000000 16 O -0.000171 0.000071 -0.000010 7.885108 0.292341 -0.000129 17 H -0.000002 0.000026 -0.000049 0.292341 0.330679 0.002431 18 C -0.000002 -0.000002 -0.000000 -0.000129 0.002431 4.994200 19 H 0.000002 0.000000 0.000000 0.000014 -0.000227 0.386470 20 H -0.000001 0.000000 0.000000 0.000011 0.000046 0.391925 21 H 0.000000 0.000000 0.000000 0.000011 -0.000086 0.388825 22 O 0.000009 -0.000010 -0.000002 -0.049708 0.110316 -0.088342 23 O 0.000899 -0.000196 -0.000088 -0.000287 0.001797 -0.083746 24 H -0.000005 -0.000063 0.000001 -0.000023 0.000076 0.000064 25 N 0.000016 0.000931 0.000027 -0.000340 -0.000009 -0.000281 26 H 0.000096 -0.000617 0.000074 -0.000064 0.000075 0.000043 27 C -0.000142 0.000198 0.000078 0.000001 0.000007 0.000020 28 H 0.000020 0.000092 -0.000006 0.000002 -0.000006 -0.000001 29 H 0.001145 -0.001060 0.000110 -0.000006 0.000025 0.000008 30 H -0.000016 0.000265 -0.000006 0.000000 -0.000006 -0.000007 19 20 21 22 23 24 1 C -0.000007 -0.000005 -0.000012 0.001657 0.002036 0.000010 2 O 0.000000 -0.000000 0.000001 -0.000113 -0.000094 0.002905 3 H -0.000008 -0.000002 -0.000009 0.000311 0.000213 -0.007479 4 H 0.000000 -0.000000 0.000000 0.000170 -0.000105 -0.000091 5 C -0.000000 -0.000000 -0.000000 -0.000008 0.000021 0.000006 6 H -0.000000 -0.000000 -0.000000 0.000014 0.000005 -0.000002 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000013 0.000003 0.000001 9 C -0.036963 -0.031468 -0.022322 0.482576 0.459160 0.000341 10 N 0.000024 0.000029 0.000006 0.000435 -0.031075 0.000013 11 H -0.000147 -0.000439 -0.000007 -0.000225 0.070579 0.000041 12 C -0.000001 0.000000 -0.000000 0.000026 -0.000331 0.000010 13 H 0.000002 -0.000001 0.000000 0.000009 0.000899 -0.000005 14 H 0.000000 0.000000 0.000000 -0.000010 -0.000196 -0.000063 15 H 0.000000 0.000000 0.000000 -0.000002 -0.000088 0.000001 16 O 0.000014 0.000011 0.000011 -0.049708 -0.000287 -0.000023 17 H -0.000227 0.000046 -0.000086 0.110316 0.001797 0.000076 18 C 0.386470 0.391925 0.388825 -0.088342 -0.083746 0.000064 19 H 0.549153 -0.019881 -0.018988 0.004946 0.011405 -0.000018 20 H -0.019881 0.534146 -0.019038 0.006551 0.003066 -0.000001 21 H -0.018988 -0.019038 0.539216 0.002024 0.000579 0.000017 22 O 0.004946 0.006551 0.002024 8.127325 -0.094552 -0.000066 23 O 0.011405 0.003066 0.000579 -0.094552 8.163726 0.000215 24 H -0.000018 -0.000001 0.000017 -0.000066 0.000215 0.444159 25 N -0.000017 -0.000007 0.000153 0.000099 -0.029495 0.360598 26 H 0.000347 0.000179 -0.000685 0.000628 0.062886 -0.018802 27 C -0.000003 -0.000001 -0.000004 0.000003 0.000588 -0.030793 28 H 0.000000 -0.000000 0.000001 0.000000 -0.000069 -0.005205 29 H -0.000003 -0.000000 -0.000001 -0.000002 0.000435 0.007030 30 H 0.000008 0.000000 0.000001 0.000002 0.000133 -0.005667 25 26 27 28 29 30 1 C -0.000205 0.001742 0.000051 0.000009 0.000216 -0.000028 2 O -0.101729 0.002646 0.003324 0.000953 0.000312 -0.000241 3 H 0.179840 -0.011644 -0.014998 -0.003089 -0.003250 0.002891 4 H 0.006933 -0.000025 -0.000193 0.000069 -0.000000 0.000003 5 C -0.000056 0.000035 -0.000002 0.000001 0.000013 -0.000000 6 H 0.000028 -0.000007 -0.000000 -0.000000 -0.000001 0.000000 7 H 0.000026 -0.000003 -0.000001 -0.000000 -0.000003 0.000000 8 H -0.000033 -0.000009 0.000007 0.000008 -0.000013 0.000000 9 C 0.001551 -0.010416 0.000131 -0.000013 -0.000003 0.000043 10 N -0.000309 0.002454 -0.000269 0.000049 -0.000206 -0.000027 11 H 0.000545 -0.004866 0.000011 -0.000039 0.000101 0.000000 12 C 0.000583 -0.000584 -0.001265 -0.000087 0.001437 0.000085 13 H 0.000016 0.000096 -0.000142 0.000020 0.001145 -0.000016 14 H 0.000931 -0.000617 0.000198 0.000092 -0.001060 0.000265 15 H 0.000027 0.000074 0.000078 -0.000006 0.000110 -0.000006 16 O -0.000340 -0.000064 0.000001 0.000002 -0.000006 0.000000 17 H -0.000009 0.000075 0.000007 -0.000006 0.000025 -0.000006 18 C -0.000281 0.000043 0.000020 -0.000001 0.000008 -0.000007 19 H -0.000017 0.000347 -0.000003 0.000000 -0.000003 0.000008 20 H -0.000007 0.000179 -0.000001 -0.000000 -0.000000 0.000000 21 H 0.000153 -0.000685 -0.000004 0.000001 -0.000001 0.000001 22 O 0.000099 0.000628 0.000003 0.000000 -0.000002 0.000002 23 O -0.029495 0.062886 0.000588 -0.000069 0.000435 0.000133 24 H 0.360598 -0.018802 -0.030793 -0.005205 0.007030 -0.005667 25 N 6.576372 0.322148 0.266941 -0.027010 -0.031708 -0.024272 26 H 0.322148 0.418567 -0.033411 0.006484 -0.005290 -0.006684 27 C 0.266941 -0.033411 4.804342 0.409354 0.410851 0.411847 28 H -0.027010 0.006484 0.409354 0.523923 -0.022783 -0.025996 29 H -0.031708 -0.005290 0.410851 -0.022783 0.522832 -0.026450 30 H -0.024272 -0.006684 0.411847 -0.025996 -0.026450 0.533161 Mulliken charges: 1 1 C 0.326863 2 O -0.611271 3 H 0.356882 4 H 0.273407 5 C -0.273858 6 H 0.136927 7 H 0.147088 8 H 0.139363 9 C 0.312468 10 N -0.377308 11 H 0.238050 12 C -0.249797 13 H 0.141606 14 H 0.124676 15 H 0.141733 16 O -0.373517 17 H 0.299934 18 C -0.330562 19 H 0.123894 20 H 0.134889 21 H 0.130317 22 O -0.504085 23 O -0.537709 24 H 0.252731 25 N -0.501320 26 H 0.274705 27 C -0.226672 28 H 0.143340 29 H 0.146263 30 H 0.140961 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.326863 2 O 0.019018 5 C 0.149521 9 C 0.312468 10 N -0.139258 12 C 0.158218 16 O -0.073583 18 C 0.058538 22 O -0.504085 23 O -0.537709 25 N 0.026116 27 C 0.203893 APT charges: 1 1 C 1.727887 2 O -1.262759 3 H 0.836559 4 H 0.254438 5 C -0.078545 6 H 0.029452 7 H 0.004074 8 H 0.024315 9 C 1.417912 10 N -0.966591 11 H 0.410937 12 C 0.368257 13 H 0.012705 14 H -0.038673 15 H -0.023416 16 O -1.162404 17 H 0.797510 18 C -0.100126 19 H -0.005708 20 H 0.007755 21 H 0.006398 22 O -1.172673 23 O -1.229101 24 H 0.178074 25 N -0.716437 26 H 0.399280 27 C 0.295851 28 H -0.003798 29 H 0.014666 30 H -0.025837 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.727887 2 O -0.171762 5 C -0.020704 9 C 1.417912 10 N -0.555654 12 C 0.318873 16 O -0.364894 18 C -0.091681 22 O -1.172673 23 O -1.229101 25 N -0.139083 27 C 0.280882 Electronic spatial extent (au): = 2707.3404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4258 Y= 6.0430 Z= -1.2003 Tot= 6.6213 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.7722 YY= -70.0295 ZZ= -70.8659 XY= 5.2507 XZ= -4.8299 YZ= -4.9209 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5497 YY= 1.1930 ZZ= 0.3566 XY= 5.2507 XZ= -4.8299 YZ= -4.9209 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8464 YYY= 51.9555 ZZZ= -21.8756 XYY= -5.2945 XXY= -6.3397 XXZ= 1.8899 XZZ= -5.2883 YZZ= 8.6925 YYZ= -4.4195 XYZ= -11.8961 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1862.7786 YYYY= -1063.2670 ZZZZ= -381.8220 XXXY= 20.6305 XXXZ= -13.0041 YYYX= 16.2130 YYYZ= -39.7785 ZZZX= 4.4062 ZZZY= -3.0449 XXYY= -506.1848 XXZZ= -384.3993 YYZZ= -249.8999 XXYZ= -8.7978 YYXZ= 2.1751 ZZXY= 9.1171 N-N= 8.348013211041D+02 E-N=-3.193908138522D+03 KE= 6.476448755647D+02 Exact polarizability: 129.166 3.234 121.792 -1.429 6.443 107.381 Approx polarizability: 109.312 0.639 113.944 0.160 8.598 106.215 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000300136 -0.002021814 0.002672616 2 8 0.001851834 0.004928270 -0.002088402 3 1 -0.003253961 -0.002928033 -0.000764940 4 1 0.000460729 0.001951631 0.000072339 5 6 0.000090798 0.000286835 0.000024980 6 1 0.000582203 0.000793911 -0.000217353 7 1 -0.000586920 0.000433334 -0.000587170 8 1 0.000512464 0.000535245 -0.000262413 9 6 0.000082652 0.000119243 -0.000041197 10 7 0.000181628 -0.000189988 0.000510389 11 1 0.000163485 -0.000313198 0.000566169 12 6 0.000077359 -0.000113531 0.000402325 13 1 0.000014305 -0.000076330 0.000291866 14 1 0.000266416 -0.000449731 0.000041297 15 1 0.000002100 -0.000080912 0.000243126 16 8 0.000225984 0.000399489 0.000221520 17 1 0.000406544 0.000179272 0.000046608 18 6 0.000088475 0.000079357 0.000054015 19 1 0.000059507 0.000014380 0.000102132 20 1 0.000053836 0.000048897 0.000077024 21 1 0.000203280 0.000068870 0.000115884 22 8 0.000045899 0.000090727 0.000127852 23 8 0.000171071 0.000057181 -0.000224269 24 1 -0.000933494 -0.001003507 -0.000213541 25 7 0.000975189 0.000878006 0.000129000 26 1 -0.000576919 -0.000876717 -0.000191116 27 6 -0.000183811 -0.000500503 -0.000155848 28 1 -0.000468336 -0.000833085 -0.000251971 29 1 -0.000358607 -0.000593143 -0.000254039 30 1 -0.000453845 -0.000884157 -0.000446882 ------------------------------------------------------------------- Cartesian Forces: Max 0.004928270 RMS 0.000940889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09135 -0.00001 0.00020 0.00036 0.00085 Eigenvalues --- 0.00088 0.00106 0.00148 0.00183 0.00212 Eigenvalues --- 0.00264 0.00297 0.00431 0.00565 0.00731 Eigenvalues --- 0.00875 0.01200 0.01380 0.01580 0.01741 Eigenvalues --- 0.02076 0.02432 0.03062 0.03468 0.03875 Eigenvalues --- 0.04311 0.04509 0.04819 0.05087 0.05296 Eigenvalues --- 0.05631 0.06515 0.07181 0.08024 0.08176 Eigenvalues --- 0.08316 0.08873 0.09368 0.09574 0.09622 Eigenvalues --- 0.09985 0.10334 0.10528 0.10651 0.11282 Eigenvalues --- 0.11901 0.12585 0.13472 0.14604 0.15416 Eigenvalues --- 0.15741 0.17492 0.17705 0.19442 0.21434 Eigenvalues --- 0.23002 0.23285 0.24110 0.29628 0.32555 Eigenvalues --- 0.39593 0.39817 0.43556 0.52380 0.61976 Eigenvalues --- 0.63154 0.65545 0.71999 0.77232 0.77930 Eigenvalues --- 0.80468 0.82706 0.84034 0.85651 0.85691 Eigenvalues --- 0.87290 0.89758 0.93726 1.06173 1.06761 Eigenvalues --- 1.09525 1.11126 1.15302 1.38457 Eigenvectors required to have negative eigenvalues: X3 Y3 Y2 Z1 Y1 1 0.53130 0.45570 -0.36007 -0.30726 0.29452 Z3 Z2 Y4 X17 X25 1 0.22652 0.22573 -0.10383 -0.08947 -0.08529 RFO step: Lambda0=5.656547925D-04 Lambda=-1.62456001D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 B after Tr= 0.001834 0.003546 -0.000296 Rot= 1.000000 0.000031 -0.000052 -0.000078 Ang= 0.01 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.90671 0.00030 0.00000 0.00165 0.00375 -2.90296 Y1 -1.76122 -0.00202 0.00000 0.02483 0.02792 -1.73330 Z1 -0.07775 0.00267 0.00000 -0.00807 -0.00796 -0.08571 X2 -2.88027 0.00185 0.00000 -0.04031 -0.03887 -2.91913 Y2 0.85809 0.00493 0.00000 0.03875 0.04169 0.89978 Z2 -2.44951 -0.00209 0.00000 0.01729 0.01724 -2.43226 X3 -1.11618 -0.00325 0.00000 0.02397 0.02522 -1.09096 Y3 2.35629 -0.00293 0.00000 0.01602 0.01927 2.37556 Z3 -2.10405 -0.00076 0.00000 0.00086 0.00053 -2.10352 X4 -2.60815 0.00046 0.00000 -0.08782 -0.08639 -2.69454 Y4 -0.07519 0.00195 0.00000 0.06588 0.06876 -0.00643 Z4 -3.98305 0.00007 0.00000 -0.00676 -0.00677 -3.98982 X5 -5.68071 0.00009 0.00000 0.00046 0.00264 -5.67807 Y5 -2.38066 0.00029 0.00000 0.03362 0.03628 -2.34439 Z5 -0.11459 0.00002 0.00000 -0.01573 -0.01530 -0.12988 X6 -6.17543 0.00058 0.00000 0.00463 0.00675 -6.16868 Y6 -3.22361 0.00079 0.00000 0.06861 0.07108 -3.15254 Z6 -1.92520 -0.00022 0.00000 -0.03280 -0.03226 -1.95746 X7 -6.01200 -0.00059 0.00000 -0.02242 -0.01986 -6.03187 Y7 -3.77616 0.00043 0.00000 0.01609 0.01878 -3.75738 Z7 1.37581 -0.00059 0.00000 -0.03856 -0.03800 1.33782 X8 -6.86191 0.00051 0.00000 0.01599 0.01796 -6.84395 Y8 -0.73339 0.00054 0.00000 0.04198 0.04448 -0.68891 Z8 0.22324 -0.00026 0.00000 -0.00253 -0.00207 0.22116 X9 4.36361 0.00008 0.00000 0.01790 0.01999 4.38360 Y9 -1.44260 0.00012 0.00000 0.01127 0.01552 -1.42708 Z9 0.36004 -0.00004 0.00000 0.00691 0.00625 0.36628 X10 -1.96222 0.00018 0.00000 0.00580 0.00794 -1.95428 Y10 -0.61596 -0.00019 0.00000 -0.00319 0.00018 -0.61578 Z10 2.01863 0.00051 0.00000 0.00772 0.00766 2.02629 X11 -0.04574 0.00016 0.00000 0.00564 0.00773 -0.03800 Y11 -0.32231 -0.00031 0.00000 -0.00864 -0.00498 -0.32729 Z11 1.95950 0.00057 0.00000 0.01746 0.01719 1.97668 X12 -3.38686 0.00008 0.00000 0.00710 0.00906 -3.37780 Y12 1.38769 -0.00011 0.00000 -0.02423 -0.02100 1.36669 Z12 3.23315 0.00040 0.00000 0.04346 0.04342 3.27657 X13 -2.17511 0.00001 0.00000 0.01241 0.01438 -2.16073 Y13 2.27604 -0.00008 0.00000 -0.03701 -0.03350 2.24254 Z13 4.64195 0.00029 0.00000 0.04714 0.04692 4.68887 X14 -4.01483 0.00027 0.00000 -0.00574 -0.00415 -4.01898 Y14 2.83478 -0.00045 0.00000 -0.01199 -0.00895 2.82584 Z14 1.88702 0.00004 0.00000 0.06352 0.06346 1.95048 X15 -5.04712 0.00000 0.00000 0.01541 0.01759 -5.02953 Y15 0.64206 -0.00008 0.00000 -0.04177 -0.03874 0.60332 Z15 4.20626 0.00024 0.00000 0.04467 0.04486 4.25112 X16 -1.51409 0.00023 0.00000 0.00509 0.00733 -1.50676 Y16 -3.47827 0.00040 0.00000 0.03474 0.03798 -3.44029 Z16 -1.19763 0.00022 0.00000 -0.02356 -0.02348 -1.22112 X17 0.39842 0.00041 0.00000 0.00031 0.00254 0.40096 Y17 -3.23959 0.00018 0.00000 0.03005 0.03360 -3.20598 Z17 -0.92897 0.00005 0.00000 -0.01451 -0.01465 -0.94362 X18 7.22838 0.00009 0.00000 0.01764 0.01976 7.24813 Y18 -1.60067 0.00008 0.00000 -0.00058 0.00411 -1.59656 Z18 0.34489 0.00005 0.00000 0.02767 0.02672 0.37162 X19 8.05602 0.00006 0.00000 0.01243 0.01448 8.07050 Y19 -0.27761 0.00001 0.00000 -0.00986 -0.00496 -0.28257 Z19 1.68650 0.00010 0.00000 0.04009 0.03897 1.72548 X20 7.82875 0.00005 0.00000 0.00780 0.01027 7.83902 Y20 -3.52668 0.00005 0.00000 -0.00468 0.00013 -3.52655 Z20 0.77035 0.00008 0.00000 0.02251 0.02162 0.79197 X21 7.90152 0.00020 0.00000 0.03436 0.03622 7.93774 Y21 -1.15149 0.00007 0.00000 0.00739 0.01207 -1.13943 Z21 -1.55691 0.00012 0.00000 0.03537 0.03432 -1.52259 X22 3.20131 0.00005 0.00000 0.01561 0.01785 3.21916 Y22 -3.16162 0.00009 0.00000 0.01745 0.02145 -3.14017 Z22 -0.78866 0.00013 0.00000 0.00250 0.00207 -0.78659 X23 3.33976 0.00017 0.00000 0.01988 0.02180 3.36156 Y23 0.40261 0.00006 0.00000 0.01959 0.02375 0.42636 Z23 1.46702 -0.00022 0.00000 -0.00244 -0.00311 1.46391 X24 1.73519 -0.00093 0.00000 -0.00652 -0.00566 1.72953 Y24 4.10686 -0.00100 0.00000 -0.05616 -0.05256 4.05430 Z24 -3.27293 -0.00021 0.00000 -0.03400 -0.03473 -3.30767 X25 0.75244 0.00098 0.00000 0.00770 0.00878 0.76122 Y25 3.81888 0.00088 0.00000 -0.04704 -0.04348 3.77540 Z25 -1.64821 0.00013 0.00000 -0.02498 -0.02559 -1.67380 X26 1.91607 -0.00058 0.00000 0.00448 0.00584 1.92191 Y26 2.77450 -0.00088 0.00000 -0.04971 -0.04590 2.72860 Z26 -0.47678 -0.00019 0.00000 -0.02056 -0.02123 -0.49801 X27 0.16218 -0.00018 0.00000 -0.02413 -0.02332 0.13886 Y27 6.27484 -0.00050 0.00000 -0.05440 -0.05086 6.22398 Z27 -0.47051 -0.00016 0.00000 -0.03329 -0.03399 -0.50450 X28 -1.06385 -0.00047 0.00000 -0.04953 -0.04901 -1.11285 Y28 7.37537 -0.00083 0.00000 -0.08410 -0.08083 7.29454 Z28 -1.70708 -0.00025 0.00000 -0.03416 -0.03479 -1.74187 X29 -0.81370 -0.00036 0.00000 -0.01341 -0.01235 -0.82605 Y29 5.95398 -0.00059 0.00000 -0.06835 -0.06486 5.88912 Z29 1.31337 -0.00025 0.00000 -0.03004 -0.03062 1.28274 X30 1.87722 -0.00045 0.00000 -0.03894 -0.03826 1.83896 Y30 7.36101 -0.00088 0.00000 -0.03022 -0.02640 7.33462 Z30 -0.08889 -0.00045 0.00000 -0.04575 -0.04669 -0.13559 Item Value Threshold Converged? Maximum Force 0.004928 0.000450 NO RMS Force 0.000941 0.000300 NO Maximum Displacement 0.086393 0.001800 NO RMS Displacement 0.031535 0.001200 NO Predicted change in Energy=-4.906274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536182 -0.917222 -0.045355 2 8 0 -1.544738 0.476143 -1.287099 3 1 0 -0.577310 1.257090 -1.113136 4 1 0 -1.425891 -0.003404 -2.111324 5 6 0 -3.004704 -1.240596 -0.068731 6 1 0 -3.264325 -1.668252 -1.035841 7 1 0 -3.191927 -1.988322 0.707942 8 1 0 -3.621662 -0.364557 0.117035 9 6 0 2.319702 -0.755178 0.193828 10 7 0 -1.034163 -0.325857 1.072265 11 1 0 -0.020111 -0.173192 1.046016 12 6 0 -1.787453 0.723223 1.733886 13 1 0 -1.143408 1.186701 2.481245 14 1 0 -2.126752 1.495368 1.032152 15 1 0 -2.661515 0.319261 2.249594 16 8 0 -0.797341 -1.820523 -0.646187 17 1 0 0.212177 -1.696534 -0.499343 18 6 0 3.835547 -0.844863 0.196651 19 1 0 4.270727 -0.149530 0.913084 20 1 0 4.148230 -1.866170 0.419093 21 1 0 4.200470 -0.602958 -0.805720 22 8 0 1.703504 -1.661709 -0.416243 23 8 0 1.778863 0.225618 0.774669 24 1 0 0.915227 2.145443 -1.750342 25 7 0 0.402818 1.997855 -0.885735 26 1 0 1.017029 1.443914 -0.263533 27 6 0 0.073481 3.293589 -0.266968 28 1 0 -0.588897 3.860103 -0.921758 29 1 0 -0.437125 3.116388 0.678798 30 1 0 0.973137 3.881312 -0.071749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.866405 0.000000 3 H 2.605230 1.255411 0.000000 4 H 2.261737 0.960956 1.818052 0.000000 5 C 1.503886 2.561858 3.636132 2.862775 0.000000 6 H 2.128752 2.760170 3.972863 2.703372 1.088850 7 H 2.110973 3.573096 4.548104 3.873893 1.094243 8 H 2.163570 2.644236 3.662122 3.149194 1.087469 9 C 3.866692 4.317776 3.761656 4.461879 5.352931 10 N 1.360445 2.543716 2.736862 3.223766 2.453906 11 H 2.010757 2.861739 2.649173 3.460324 3.360031 12 C 2.433084 3.040775 3.139266 3.929930 2.930480 13 H 3.311264 3.855694 3.639368 4.752666 3.982282 14 H 2.707468 2.599324 2.657030 3.552318 3.077051 15 H 2.839376 3.712142 4.065880 4.544060 2.815238 16 O 1.312569 2.498809 3.120602 2.417359 2.354192 17 H 1.967281 2.903074 3.118321 2.854548 3.277443 18 C 5.377665 5.735332 5.060342 5.806680 6.856827 19 H 5.935330 6.249152 5.439450 6.451345 7.422013 20 H 5.781761 6.388068 5.867982 6.398729 7.196790 21 H 5.795351 5.865459 5.136290 5.806894 7.270782 22 O 3.344754 3.984956 3.769238 3.926371 4.739760 23 O 3.601117 3.919180 3.190501 4.318780 5.073817 24 H 4.277417 3.008751 1.850100 3.198231 5.446002 25 N 3.600504 2.503931 1.249438 2.975110 4.771401 26 H 3.484458 2.923511 1.816217 3.387760 4.839306 27 C 4.513430 3.405480 2.299316 4.064471 5.483917 28 H 4.948561 3.535291 2.610064 4.128233 5.707969 29 H 4.242915 3.473104 2.586053 4.300644 5.112198 30 H 5.415099 4.405898 3.221011 5.000622 6.485150 6 7 8 9 10 6 H 0.000000 7 H 1.774392 0.000000 8 H 1.776635 1.780578 0.000000 9 C 5.790263 5.671245 5.954686 0.000000 10 N 3.349591 2.748176 2.758463 3.493476 0.000000 11 H 4.134520 3.670069 3.724352 2.557276 1.025815 12 C 3.946098 3.221426 2.676154 4.628841 1.451122 13 H 5.001893 4.173944 3.760005 4.582172 2.070022 14 H 3.947044 3.657296 2.555684 5.053583 2.124199 15 H 3.886859 2.825415 2.436658 5.494826 2.109634 16 O 2.502204 2.756059 3.267894 3.399492 2.289801 17 H 3.517769 3.623617 4.105168 2.410041 2.429418 18 C 7.252943 7.138229 7.473085 1.518498 4.974951 19 H 7.929806 7.688591 7.935347 2.165787 5.310205 20 H 7.556585 7.346854 7.919426 2.151409 5.445769 21 H 7.543936 7.671893 7.879979 2.135311 5.568213 22 O 5.006322 5.033459 5.506757 1.254467 3.390424 23 O 5.683171 5.441942 5.472336 1.261683 2.881978 24 H 5.702932 6.324547 5.510949 3.763768 4.227831 25 N 5.187562 5.599251 4.773152 3.524073 3.361296 26 H 5.349021 5.517184 4.993281 2.596563 3.020568 27 C 6.029259 6.285851 5.213786 4.652994 4.015072 28 H 6.142770 6.605737 5.303254 5.568240 4.657966 29 H 5.815997 5.800676 4.751193 4.777480 3.515724 30 H 7.048632 7.239356 6.259011 4.835370 4.799821 11 12 13 14 15 11 H 0.000000 12 C 2.097670 0.000000 13 H 2.273981 1.090023 0.000000 14 H 2.687419 1.097162 1.778233 0.000000 15 H 2.944167 1.092302 1.763735 1.775208 0.000000 16 O 2.486229 3.621562 4.352469 3.947061 4.054549 17 H 2.182353 3.852409 4.362861 4.243148 4.458496 18 C 4.004830 6.036565 5.842655 6.459393 6.912422 19 H 4.292962 6.175512 5.792884 6.606633 7.075450 20 H 4.542497 6.608023 6.447785 7.145011 7.382375 21 H 4.628923 6.638040 6.524113 6.914802 7.567844 22 O 2.706424 4.743177 4.961228 5.170671 5.484917 23 O 1.862521 3.726434 3.517918 4.114899 4.679864 24 H 3.751073 4.633253 4.802447 4.173548 5.668113 25 N 2.936661 3.644775 3.792802 3.213955 4.694475 26 H 2.324997 3.517698 3.502493 3.400707 4.594816 27 C 3.708268 3.751436 3.670486 3.124473 4.760242 28 H 4.523618 4.281238 4.362911 3.431433 5.185632 29 H 3.336178 2.943439 2.733376 2.367995 3.903745 30 H 4.321451 4.566694 4.272993 4.064558 5.593525 16 17 18 19 20 16 O 0.000000 17 H 1.027650 0.000000 18 C 4.808944 3.786629 0.000000 19 H 5.559573 4.567274 1.089103 0.000000 20 H 5.059207 4.045345 1.091017 1.790498 0.000000 21 H 5.146458 4.146837 1.093816 1.778994 1.760283 22 O 2.516410 1.494046 2.363998 3.262580 2.591579 23 O 3.583623 2.787880 2.389557 2.523743 3.180552 24 H 4.458805 4.101227 4.610963 4.860054 5.590331 25 N 4.009710 3.719429 4.586528 4.775744 5.537272 26 H 3.754319 3.250509 3.659824 3.809205 4.607283 27 C 5.201565 4.997455 5.612029 5.555580 6.610399 28 H 5.691125 5.629953 6.554635 6.561993 7.551718 29 H 5.124298 4.997382 5.846341 5.734543 6.776342 30 H 5.997957 5.645729 5.531921 5.300158 6.584503 21 22 23 24 25 21 H 0.000000 22 O 2.739979 0.000000 23 O 3.008048 2.232925 0.000000 24 H 4.386211 4.110426 3.287443 0.000000 25 N 4.603564 3.912111 2.791284 1.015820 0.000000 26 H 3.823343 3.184252 1.772710 1.647151 1.035008 27 C 5.701349 5.218642 3.661391 2.056009 1.473181 28 H 6.547551 6.000087 4.657643 2.426726 2.110157 29 H 6.127367 5.348983 3.643672 2.944879 2.098663 30 H 5.573425 5.601534 3.837931 2.415423 2.129612 26 27 28 29 30 26 H 0.000000 27 C 2.076437 0.000000 28 H 2.974933 1.090152 0.000000 29 H 2.408261 1.089308 1.771420 0.000000 30 H 2.445325 1.092204 1.778459 1.771234 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471555 -1.038460 -0.077231 2 8 0 -1.579683 0.381552 -1.283605 3 1 0 -0.672544 1.226653 -1.086223 4 1 0 -1.424208 -0.066949 -2.119136 5 6 0 -2.912335 -1.467917 -0.114579 6 1 0 -3.137808 -1.888804 -1.093154 7 1 0 -3.045841 -2.246799 0.642313 8 1 0 -3.592309 -0.644451 0.090672 9 6 0 2.361524 -0.600315 0.181324 10 7 0 -1.016671 -0.440403 1.056885 11 1 0 -0.016502 -0.213199 1.038524 12 6 0 -1.846324 0.533529 1.741641 13 1 0 -1.239623 1.023880 2.502969 14 1 0 -2.239871 1.296261 1.058176 15 1 0 -2.689485 0.053641 2.243548 16 8 0 -0.667139 -1.869653 -0.697612 17 1 0 0.330243 -1.675757 -0.543674 18 6 0 3.879854 -0.578684 0.187939 19 1 0 4.261305 0.128296 0.923343 20 1 0 4.266163 -1.579631 0.385901 21 1 0 4.228181 -0.285353 -0.806575 22 8 0 1.814813 -1.533823 -0.453779 23 8 0 1.748931 0.323158 0.784458 24 1 0 0.752137 2.237888 -1.694955 25 7 0 0.250095 2.031270 -0.836379 26 1 0 0.901970 1.508253 -0.225843 27 6 0 -0.174757 3.283276 -0.186576 28 1 0 -0.875521 3.816124 -0.829566 29 1 0 -0.673001 3.045209 0.752396 30 1 0 0.678927 3.930229 0.026931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9344132 0.6127876 0.4635109 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 835.2736255193 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 835.2525107626 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= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002704 -0.001446 -0.002839 Ang= -0.48 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-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= 14022732. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 2160. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2141 270. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 2160. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2156 362. Error on total polarization charges = 0.00568 SCF Done: E(RwB97XD) = -649.902117463 A.U. after 15 cycles NFock= 15 Conv=0.58D-10 -V/T= 2.0035 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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.90D+01 1.76D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 4.58D+00 4.43D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 9.14D-02 3.45D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 5.64D-04 3.02D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.56D-06 1.76D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.76D-08 1.31D-05. 83 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 8.91D-11 1.16D-06. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 4.16D-13 6.13D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.97D-15 5.39D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 642 with 93 vectors. Isotropic polarizability for W= 0.000000 119.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24643 -19.21530 -19.19106 -19.18999 -14.47075 Alpha occ. eigenvalues -- -14.43152 -10.42367 -10.37634 -10.32613 -10.31074 Alpha occ. eigenvalues -- -10.28027 -10.26276 -1.17347 -1.14100 -1.07115 Alpha occ. eigenvalues -- -1.04849 -1.03116 -1.01999 -0.85084 -0.81304 Alpha occ. eigenvalues -- -0.79820 -0.79390 -0.69357 -0.65232 -0.63516 Alpha occ. eigenvalues -- -0.62023 -0.59536 -0.57681 -0.57345 -0.56145 Alpha occ. eigenvalues -- -0.52997 -0.52502 -0.52197 -0.51859 -0.51136 Alpha occ. eigenvalues -- -0.50540 -0.48569 -0.48230 -0.48081 -0.46664 Alpha occ. eigenvalues -- -0.46561 -0.46256 -0.44108 -0.43467 -0.37102 Alpha occ. eigenvalues -- -0.36519 -0.34667 -0.33756 -0.33100 -0.32412 Alpha virt. eigenvalues -- 0.10141 0.11373 0.12079 0.13248 0.13772 Alpha virt. eigenvalues -- 0.15168 0.16880 0.17053 0.17759 0.18509 Alpha virt. eigenvalues -- 0.19936 0.20711 0.21139 0.21355 0.21894 Alpha virt. eigenvalues -- 0.22775 0.23680 0.24354 0.26852 0.27196 Alpha virt. eigenvalues -- 0.28741 0.30608 0.31368 0.33705 0.35450 Alpha virt. eigenvalues -- 0.36415 0.37921 0.38074 0.39353 0.39798 Alpha virt. eigenvalues -- 0.40605 0.40743 0.41922 0.42327 0.43453 Alpha virt. eigenvalues -- 0.45555 0.46851 0.48183 0.49668 0.51248 Alpha virt. eigenvalues -- 0.51501 0.52282 0.54790 0.55973 0.57362 Alpha virt. eigenvalues -- 0.58274 0.59356 0.59842 0.62163 0.63105 Alpha virt. eigenvalues -- 0.63796 0.64606 0.65453 0.65985 0.66910 Alpha virt. eigenvalues -- 0.67301 0.67802 0.68032 0.68669 0.69789 Alpha virt. eigenvalues -- 0.70072 0.71040 0.72628 0.75179 0.76887 Alpha virt. eigenvalues -- 0.77617 0.78004 0.79284 0.83220 0.84195 Alpha virt. eigenvalues -- 0.86209 0.86533 0.87842 0.88584 0.91682 Alpha virt. eigenvalues -- 0.93883 0.95767 0.98057 1.01196 1.03003 Alpha virt. eigenvalues -- 1.04398 1.06330 1.07927 1.09822 1.12479 Alpha virt. eigenvalues -- 1.12952 1.14556 1.18235 1.21368 1.22413 Alpha virt. eigenvalues -- 1.23010 1.25179 1.28108 1.28593 1.31533 Alpha virt. eigenvalues -- 1.33670 1.34666 1.37225 1.39835 1.43923 Alpha virt. eigenvalues -- 1.44700 1.45537 1.47296 1.49283 1.50668 Alpha virt. eigenvalues -- 1.50907 1.52171 1.52806 1.53947 1.55206 Alpha virt. eigenvalues -- 1.55311 1.57566 1.57997 1.58357 1.59546 Alpha virt. eigenvalues -- 1.60084 1.60358 1.61237 1.61691 1.62876 Alpha virt. eigenvalues -- 1.64030 1.64731 1.66930 1.67228 1.67632 Alpha virt. eigenvalues -- 1.68877 1.71358 1.73313 1.74587 1.75860 Alpha virt. eigenvalues -- 1.77325 1.79938 1.81939 1.83137 1.84179 Alpha virt. eigenvalues -- 1.86707 1.87937 1.89966 1.90643 1.91601 Alpha virt. eigenvalues -- 1.92833 1.93677 1.94896 1.96216 1.97282 Alpha virt. eigenvalues -- 1.99207 2.00790 2.02962 2.05418 2.07557 Alpha virt. eigenvalues -- 2.10174 2.13593 2.14873 2.15702 2.17322 Alpha virt. eigenvalues -- 2.20467 2.21977 2.23465 2.24169 2.25868 Alpha virt. eigenvalues -- 2.28080 2.30789 2.33617 2.38712 2.40286 Alpha virt. eigenvalues -- 2.42381 2.43991 2.45620 2.47178 2.47983 Alpha virt. eigenvalues -- 2.48162 2.49984 2.51212 2.53309 2.54560 Alpha virt. eigenvalues -- 2.54792 2.56410 2.57015 2.57388 2.59253 Alpha virt. eigenvalues -- 2.60670 2.61905 2.63230 2.64069 2.65111 Alpha virt. eigenvalues -- 2.65609 2.66222 2.68447 2.69781 2.71842 Alpha virt. eigenvalues -- 2.72535 2.73463 2.74766 2.77879 2.79359 Alpha virt. eigenvalues -- 2.81471 2.85083 2.86308 2.87289 2.90505 Alpha virt. eigenvalues -- 2.92943 2.95231 2.98217 2.98993 3.00744 Alpha virt. eigenvalues -- 3.03262 3.04478 3.05515 3.11507 3.15074 Alpha virt. eigenvalues -- 3.15997 3.16161 3.20196 3.21163 3.23879 Alpha virt. eigenvalues -- 3.26122 3.26965 3.28733 3.35683 3.38890 Alpha virt. eigenvalues -- 3.39481 3.43645 3.45652 3.48722 3.49908 Alpha virt. eigenvalues -- 3.56267 3.62588 3.64518 3.72064 3.74298 Alpha virt. eigenvalues -- 3.84296 3.87264 3.87773 3.88758 3.89019 Alpha virt. eigenvalues -- 3.89175 3.91158 3.95021 3.95788 3.98509 Alpha virt. eigenvalues -- 4.03169 4.11322 4.14437 4.25225 4.28821 Alpha virt. eigenvalues -- 4.62644 4.79581 4.90053 4.95472 4.98101 Alpha virt. eigenvalues -- 5.03218 5.05697 5.10950 5.14882 5.20230 Alpha virt. eigenvalues -- 5.25068 5.46231 5.50165 5.69363 5.78068 Alpha virt. eigenvalues -- 5.93274 6.01424 23.85318 23.93162 23.99375 Alpha virt. eigenvalues -- 24.02834 24.06582 24.07050 35.66146 35.73603 Alpha virt. eigenvalues -- 50.05286 50.08595 50.11349 50.16245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.701631 0.089105 -0.006700 -0.010772 0.338773 -0.023532 2 O 0.089105 8.270804 0.176818 0.295917 -0.041171 0.001203 3 H -0.006700 0.176818 0.337051 -0.015085 0.002601 -0.000231 4 H -0.010772 0.295917 -0.015085 0.439720 -0.002063 0.000975 5 C 0.338773 -0.041171 0.002601 -0.002063 4.921256 0.394300 6 H -0.023532 0.001203 -0.000231 0.000975 0.394300 0.516347 7 H -0.040803 0.004498 -0.000249 -0.000264 0.395555 -0.015681 8 H -0.021680 0.000931 0.000043 -0.000168 0.396613 -0.019127 9 C 0.004732 -0.000402 0.001093 0.000025 0.000096 -0.000004 10 N 0.384248 -0.055289 0.002537 0.004277 -0.074576 0.005550 11 H -0.032159 0.003535 0.000445 -0.000377 0.004189 -0.000128 12 C -0.056222 -0.003733 -0.001110 0.000139 -0.006705 0.000069 13 H 0.005880 -0.000065 -0.000108 0.000028 0.000135 0.000007 14 H -0.014366 0.014413 -0.002927 -0.000600 -0.003977 0.000233 15 H -0.005429 -0.000678 0.000198 -0.000004 0.003774 -0.000041 16 O 0.390347 -0.049767 0.003104 0.009540 -0.059050 0.004051 17 H -0.036026 0.006484 0.000269 0.000045 0.002883 0.000121 18 C 0.000090 -0.000002 0.000064 -0.000001 0.000001 0.000000 19 H -0.000007 0.000000 -0.000008 0.000000 -0.000000 -0.000000 20 H -0.000006 -0.000000 -0.000002 -0.000000 -0.000000 -0.000000 21 H -0.000011 0.000001 -0.000008 0.000000 -0.000000 -0.000000 22 O 0.001479 -0.000100 0.000343 0.000107 -0.000008 0.000014 23 O 0.002088 -0.000082 0.000097 -0.000093 0.000022 0.000005 24 H 0.000003 0.002928 -0.007615 -0.000104 0.000005 -0.000002 25 N 0.000131 -0.105675 0.188570 0.007327 -0.000056 0.000031 26 H 0.001748 0.002423 -0.011653 0.000038 0.000032 -0.000008 27 C 0.000047 0.003761 -0.016873 -0.000237 -0.000004 -0.000000 28 H 0.000010 0.001172 -0.003391 0.000079 0.000002 -0.000000 29 H 0.000217 0.000269 -0.003368 -0.000001 0.000013 -0.000001 30 H -0.000027 -0.000242 0.003075 0.000002 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.040803 -0.021680 0.004732 0.384248 -0.032159 -0.056222 2 O 0.004498 0.000931 -0.000402 -0.055289 0.003535 -0.003733 3 H -0.000249 0.000043 0.001093 0.002537 0.000445 -0.001110 4 H -0.000264 -0.000168 0.000025 0.004277 -0.000377 0.000139 5 C 0.395555 0.396613 0.000096 -0.074576 0.004189 -0.006705 6 H -0.015681 -0.019127 -0.000004 0.005550 -0.000128 0.000069 7 H 0.530628 -0.021413 -0.000004 0.002549 0.000027 -0.001000 8 H -0.021413 0.525702 -0.000000 -0.002826 -0.000187 0.002100 9 C -0.000004 -0.000000 4.526581 -0.001336 -0.006896 0.000313 10 N 0.002549 -0.002826 -0.001336 6.666464 0.340277 0.296030 11 H 0.000027 -0.000187 -0.006896 0.340277 0.420681 -0.032144 12 C -0.001000 0.002100 0.000313 0.296030 -0.032144 4.824289 13 H -0.000085 0.000524 0.000023 -0.020582 -0.010638 0.405893 14 H 0.000771 -0.000663 -0.000008 -0.046570 0.003877 0.405393 15 H -0.000112 -0.001912 -0.000008 -0.034750 0.002511 0.413381 16 O 0.000479 0.003401 0.001798 -0.057134 -0.004478 0.003168 17 H -0.000387 -0.000152 -0.015198 -0.001252 0.006573 -0.000483 18 C -0.000000 0.000000 0.335324 -0.000243 0.003092 0.000002 19 H -0.000000 -0.000000 -0.036862 0.000023 -0.000142 -0.000001 20 H 0.000000 -0.000000 -0.031453 0.000030 -0.000436 0.000000 21 H -0.000000 -0.000000 -0.022105 0.000005 -0.000003 -0.000000 22 O 0.000009 0.000013 0.484233 0.000441 -0.000176 0.000028 23 O -0.000001 0.000003 0.457435 -0.030162 0.069264 -0.000346 24 H -0.000001 0.000000 0.000354 0.000014 0.000057 0.000009 25 N 0.000028 -0.000031 0.001659 -0.000287 0.000413 0.000579 26 H -0.000004 -0.000011 -0.011162 0.002504 -0.004666 -0.000556 27 C -0.000001 0.000010 0.000141 -0.000291 -0.000045 -0.001284 28 H -0.000001 0.000010 -0.000014 0.000058 -0.000044 -0.000098 29 H -0.000003 -0.000018 -0.000005 -0.000197 0.000151 0.001501 30 H 0.000000 0.000000 0.000043 -0.000025 -0.000010 0.000080 13 14 15 16 17 18 1 C 0.005880 -0.014366 -0.005429 0.390347 -0.036026 0.000090 2 O -0.000065 0.014413 -0.000678 -0.049767 0.006484 -0.000002 3 H -0.000108 -0.002927 0.000198 0.003104 0.000269 0.000064 4 H 0.000028 -0.000600 -0.000004 0.009540 0.000045 -0.000001 5 C 0.000135 -0.003977 0.003774 -0.059050 0.002883 0.000001 6 H 0.000007 0.000233 -0.000041 0.004051 0.000121 0.000000 7 H -0.000085 0.000771 -0.000112 0.000479 -0.000387 -0.000000 8 H 0.000524 -0.000663 -0.001912 0.003401 -0.000152 0.000000 9 C 0.000023 -0.000008 -0.000008 0.001798 -0.015198 0.335324 10 N -0.020582 -0.046570 -0.034750 -0.057134 -0.001252 -0.000243 11 H -0.010638 0.003877 0.002511 -0.004478 0.006573 0.003092 12 C 0.405893 0.405393 0.413381 0.003168 -0.000483 0.000002 13 H 0.524639 -0.028523 -0.020301 -0.000172 0.000001 -0.000002 14 H -0.028523 0.588253 -0.039881 0.000072 0.000032 -0.000002 15 H -0.020301 -0.039881 0.541401 -0.000005 -0.000052 -0.000000 16 O -0.000172 0.000072 -0.000005 7.883310 0.293864 -0.000126 17 H 0.000001 0.000032 -0.000052 0.293864 0.331870 0.002411 18 C -0.000002 -0.000002 -0.000000 -0.000126 0.002411 4.995647 19 H 0.000002 0.000000 0.000000 0.000013 -0.000225 0.386380 20 H -0.000001 0.000000 0.000000 0.000011 0.000043 0.391706 21 H 0.000000 0.000000 0.000000 0.000011 -0.000088 0.388708 22 O 0.000008 -0.000010 -0.000002 -0.048551 0.108483 -0.088369 23 O 0.000892 -0.000194 -0.000084 -0.000295 0.001741 -0.084107 24 H -0.000005 -0.000062 0.000001 -0.000031 0.000083 0.000060 25 N 0.000025 0.000802 0.000021 -0.000380 -0.000007 -0.000307 26 H 0.000082 -0.000611 0.000074 -0.000048 0.000091 0.000146 27 C -0.000138 0.000309 0.000081 0.000002 0.000003 0.000021 28 H 0.000020 0.000083 -0.000006 0.000003 -0.000006 -0.000001 29 H 0.001094 -0.001045 0.000122 -0.000008 0.000027 0.000009 30 H -0.000015 0.000263 -0.000006 0.000000 -0.000007 -0.000006 19 20 21 22 23 24 1 C -0.000007 -0.000006 -0.000011 0.001479 0.002088 0.000003 2 O 0.000000 -0.000000 0.000001 -0.000100 -0.000082 0.002928 3 H -0.000008 -0.000002 -0.000008 0.000343 0.000097 -0.007615 4 H 0.000000 -0.000000 0.000000 0.000107 -0.000093 -0.000104 5 C -0.000000 -0.000000 -0.000000 -0.000008 0.000022 0.000005 6 H -0.000000 -0.000000 -0.000000 0.000014 0.000005 -0.000002 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000013 0.000003 0.000000 9 C -0.036862 -0.031453 -0.022105 0.484233 0.457435 0.000354 10 N 0.000023 0.000030 0.000005 0.000441 -0.030162 0.000014 11 H -0.000142 -0.000436 -0.000003 -0.000176 0.069264 0.000057 12 C -0.000001 0.000000 -0.000000 0.000028 -0.000346 0.000009 13 H 0.000002 -0.000001 0.000000 0.000008 0.000892 -0.000005 14 H 0.000000 0.000000 0.000000 -0.000010 -0.000194 -0.000062 15 H 0.000000 0.000000 0.000000 -0.000002 -0.000084 0.000001 16 O 0.000013 0.000011 0.000011 -0.048551 -0.000295 -0.000031 17 H -0.000225 0.000043 -0.000088 0.108483 0.001741 0.000083 18 C 0.386380 0.391706 0.388708 -0.088369 -0.084107 0.000060 19 H 0.549082 -0.019887 -0.019025 0.004929 0.011422 -0.000018 20 H -0.019887 0.534329 -0.019024 0.006602 0.003111 -0.000001 21 H -0.019025 -0.019024 0.539331 0.001953 0.000565 0.000016 22 O 0.004929 0.006602 0.001953 8.126390 -0.094912 -0.000066 23 O 0.011422 0.003111 0.000565 -0.094912 8.167333 0.000247 24 H -0.000018 -0.000001 0.000016 -0.000066 0.000247 0.441159 25 N -0.000013 -0.000007 0.000160 0.000135 -0.031189 0.360817 26 H 0.000338 0.000180 -0.000715 0.000652 0.065432 -0.018361 27 C -0.000003 -0.000001 -0.000004 0.000003 0.000661 -0.030091 28 H 0.000000 -0.000000 0.000001 0.000000 -0.000070 -0.005041 29 H -0.000003 -0.000000 -0.000001 -0.000002 0.000485 0.006935 30 H 0.000007 0.000000 0.000001 0.000002 0.000147 -0.005604 25 26 27 28 29 30 1 C 0.000131 0.001748 0.000047 0.000010 0.000217 -0.000027 2 O -0.105675 0.002423 0.003761 0.001172 0.000269 -0.000242 3 H 0.188570 -0.011653 -0.016873 -0.003391 -0.003368 0.003075 4 H 0.007327 0.000038 -0.000237 0.000079 -0.000001 0.000002 5 C -0.000056 0.000032 -0.000004 0.000002 0.000013 -0.000000 6 H 0.000031 -0.000008 -0.000000 -0.000000 -0.000001 0.000000 7 H 0.000028 -0.000004 -0.000001 -0.000001 -0.000003 0.000000 8 H -0.000031 -0.000011 0.000010 0.000010 -0.000018 0.000000 9 C 0.001659 -0.011162 0.000141 -0.000014 -0.000005 0.000043 10 N -0.000287 0.002504 -0.000291 0.000058 -0.000197 -0.000025 11 H 0.000413 -0.004666 -0.000045 -0.000044 0.000151 -0.000010 12 C 0.000579 -0.000556 -0.001284 -0.000098 0.001501 0.000080 13 H 0.000025 0.000082 -0.000138 0.000020 0.001094 -0.000015 14 H 0.000802 -0.000611 0.000309 0.000083 -0.001045 0.000263 15 H 0.000021 0.000074 0.000081 -0.000006 0.000122 -0.000006 16 O -0.000380 -0.000048 0.000002 0.000003 -0.000008 0.000000 17 H -0.000007 0.000091 0.000003 -0.000006 0.000027 -0.000007 18 C -0.000307 0.000146 0.000021 -0.000001 0.000009 -0.000006 19 H -0.000013 0.000338 -0.000003 0.000000 -0.000003 0.000007 20 H -0.000007 0.000180 -0.000001 -0.000000 -0.000000 0.000000 21 H 0.000160 -0.000715 -0.000004 0.000001 -0.000001 0.000001 22 O 0.000135 0.000652 0.000003 0.000000 -0.000002 0.000002 23 O -0.031189 0.065432 0.000661 -0.000070 0.000485 0.000147 24 H 0.360817 -0.018361 -0.030091 -0.005041 0.006935 -0.005604 25 N 6.561777 0.320689 0.267464 -0.027097 -0.031379 -0.024248 26 H 0.320689 0.413878 -0.032546 0.006436 -0.005431 -0.006322 27 C 0.267464 -0.032546 4.805510 0.409439 0.410562 0.411733 28 H -0.027097 0.006436 0.409439 0.522533 -0.022816 -0.025484 29 H -0.031379 -0.005431 0.410562 -0.022816 0.521026 -0.025867 30 H -0.024248 -0.006322 0.411733 -0.025484 -0.025867 0.529701 Mulliken charges: 1 1 C 0.327211 2 O -0.617057 3 H 0.353019 4 H 0.271548 5 C -0.272641 6 H 0.135849 7 H 0.145466 8 H 0.138837 9 C 0.311608 10 N -0.379488 11 H 0.237438 12 C -0.249292 13 H 0.141381 14 H 0.124936 15 H 0.141706 16 O -0.373128 17 H 0.298859 18 C -0.330492 19 H 0.123998 20 H 0.134806 21 H 0.130232 22 O -0.503627 23 O -0.539416 24 H 0.254315 25 N -0.489953 26 H 0.277350 27 C -0.228230 28 H 0.144221 29 H 0.147733 30 H 0.142809 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.327211 2 O -0.345508 5 C 0.147511 9 C 0.311608 10 N -0.142050 12 C 0.158731 16 O -0.074269 18 C 0.058544 22 O -0.503627 23 O -0.539416 25 N 0.394731 27 C 0.206533 APT charges: 1 1 C 1.725982 2 O -1.263218 3 H 0.826921 4 H 0.250518 5 C -0.076529 6 H 0.028343 7 H 0.002499 8 H 0.023889 9 C 1.419031 10 N -0.962421 11 H 0.404866 12 C 0.368063 13 H 0.012483 14 H -0.038115 15 H -0.023883 16 O -1.157258 17 H 0.790021 18 C -0.099806 19 H -0.005630 20 H 0.007502 21 H 0.006242 22 O -1.169726 23 O -1.233110 24 H 0.181217 25 N -0.717000 26 H 0.411189 27 C 0.294776 28 H -0.001946 29 H 0.016871 30 H -0.021769 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.725982 2 O -1.012701 5 C -0.021798 9 C 1.419031 10 N -0.557555 12 C 0.318548 16 O -0.367237 18 C -0.091692 22 O -1.169726 23 O -1.233110 25 N 0.702326 27 C 0.287931 Electronic spatial extent (au): = 2703.2411 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4102 Y= 6.1187 Z= -1.1933 Tot= 6.6836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.1108 YY= -69.9427 ZZ= -70.6787 XY= 5.1509 XZ= -4.7239 YZ= -5.1907 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8667 YY= 1.3013 ZZ= 0.5654 XY= 5.1509 XZ= -4.7239 YZ= -5.1907 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9989 YYY= 51.9799 ZZZ= -21.9141 XYY= -5.3944 XXY= -6.2279 XXZ= 1.6676 XZZ= -5.8409 YZZ= 9.3019 YYZ= -4.6352 XYZ= -11.8463 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1875.1960 YYYY= -1042.7536 ZZZZ= -385.6214 XXXY= 20.2262 XXXZ= -12.5240 YYYX= 14.6175 YYYZ= -39.7916 ZZZX= 5.3896 ZZZY= -4.2874 XXYY= -505.1735 XXZZ= -385.9205 YYZZ= -247.8866 XXYZ= -9.1708 YYXZ= 2.1150 ZZXY= 8.8538 N-N= 8.352525107626D+02 E-N=-3.194827893327D+03 KE= 6.476556322424D+02 Exact polarizability: 129.154 3.050 121.128 -1.200 6.104 107.731 Approx polarizability: 109.347 0.482 113.484 0.330 8.287 106.475 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121397 -0.000922286 0.001303276 2 8 0.000819829 0.002199988 -0.001345080 3 1 -0.001594470 -0.001736138 -0.000546741 4 1 0.000045374 0.001304097 0.000475480 5 6 -0.000023489 0.000093059 -0.000023687 6 1 0.000314168 0.000520957 -0.000036674 7 1 -0.000301257 0.000291082 -0.000403846 8 1 0.000280353 0.000270052 -0.000124050 9 6 0.000081175 0.000099826 0.000005162 10 7 0.000030072 -0.000032666 0.000203641 11 1 0.000081740 -0.000162035 0.000280058 12 6 0.000052868 -0.000119315 0.000202776 13 1 0.000027335 -0.000103259 0.000188261 14 1 0.000127463 -0.000271083 0.000175005 15 1 0.000051636 -0.000099374 0.000157720 16 8 0.000102374 0.000308612 0.000085317 17 1 0.000214489 0.000136874 0.000001775 18 6 0.000065977 0.000063533 0.000057812 19 1 0.000034603 -0.000013269 0.000096869 20 1 0.000037484 0.000034566 0.000064460 21 1 0.000139123 0.000042400 0.000140207 22 8 0.000058874 0.000085707 0.000055881 23 8 0.000137669 0.000066912 -0.000133890 24 1 -0.000465336 -0.000556775 -0.000134801 25 7 0.000621163 0.000626586 0.000055665 26 1 -0.000243776 -0.000500713 -0.000078456 27 6 -0.000077959 -0.000196469 -0.000139582 28 1 -0.000217831 -0.000588659 -0.000107951 29 1 -0.000172170 -0.000368706 -0.000189461 30 1 -0.000348878 -0.000473504 -0.000285146 ------------------------------------------------------------------- Cartesian Forces: Max 0.002199988 RMS 0.000494800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08501 -0.00001 0.00021 0.00033 0.00082 Eigenvalues --- 0.00087 0.00105 0.00149 0.00170 0.00205 Eigenvalues --- 0.00270 0.00307 0.00422 0.00557 0.00742 Eigenvalues --- 0.00878 0.01182 0.01390 0.01583 0.01714 Eigenvalues --- 0.02234 0.02499 0.03092 0.03436 0.03859 Eigenvalues --- 0.04307 0.04497 0.04812 0.05061 0.05299 Eigenvalues --- 0.05627 0.06506 0.07161 0.07990 0.08172 Eigenvalues --- 0.08319 0.08898 0.09446 0.09569 0.09628 Eigenvalues --- 0.09987 0.10330 0.10502 0.10649 0.11316 Eigenvalues --- 0.11916 0.12603 0.13478 0.14465 0.15396 Eigenvalues --- 0.15701 0.17471 0.17775 0.19397 0.21473 Eigenvalues --- 0.23122 0.23565 0.24071 0.29494 0.32570 Eigenvalues --- 0.39644 0.40472 0.43738 0.52574 0.62266 Eigenvalues --- 0.63454 0.65515 0.72224 0.77213 0.78030 Eigenvalues --- 0.80718 0.82790 0.84108 0.85675 0.85911 Eigenvalues --- 0.87180 0.89935 0.93830 1.05993 1.07013 Eigenvalues --- 1.09331 1.11049 1.15448 1.38473 Eigenvectors required to have negative eigenvalues: X3 Y3 Y2 Z1 Y1 1 0.52924 0.42376 -0.38332 -0.31624 0.30458 Z2 Z3 Y4 X17 X4 1 0.23594 0.21511 -0.11563 -0.09260 -0.08503 RFO step: Lambda0=1.632187831D-04 Lambda=-8.54787191D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.499 B after Tr= 0.001553 0.004763 -0.001782 Rot= 1.000000 -0.000106 -0.000018 -0.000065 Ang= -0.01 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.90296 0.00012 0.00000 -0.00071 0.00106 -2.90190 Y1 -1.73330 -0.00092 0.00000 0.02533 0.02973 -1.70357 Z1 -0.08571 0.00130 0.00000 -0.01232 -0.01436 -0.10007 X2 -2.91913 0.00082 0.00000 -0.04167 -0.04033 -2.95946 Y2 0.89978 0.00220 0.00000 0.03596 0.04085 0.94063 Z2 -2.43226 -0.00135 0.00000 0.01799 0.01651 -2.41575 X3 -1.09096 -0.00159 0.00000 0.01144 0.01261 -1.07835 Y3 2.37556 -0.00174 0.00000 -0.00464 0.00043 2.37599 Z3 -2.10352 -0.00055 0.00000 -0.01284 -0.01408 -2.11760 X4 -2.69454 0.00005 0.00000 -0.10370 -0.10230 -2.79685 Y4 -0.00643 0.00130 0.00000 0.05924 0.06448 0.05805 Z4 -3.98982 0.00048 0.00000 -0.00361 -0.00528 -3.99511 X5 -5.67807 -0.00002 0.00000 0.00027 0.00213 -5.67594 Y5 -2.34439 0.00009 0.00000 0.01986 0.02391 -2.32047 Z5 -0.12988 -0.00002 0.00000 -0.00470 -0.00677 -0.13666 X6 -6.16868 0.00031 0.00000 -0.00525 -0.00336 -6.17204 Y6 -3.15254 0.00052 0.00000 0.04810 0.05247 -3.10007 Z6 -1.95746 -0.00004 0.00000 -0.01547 -0.01769 -1.97515 X7 -6.03187 -0.00030 0.00000 0.00093 0.00302 -6.02885 Y7 -3.75738 0.00029 0.00000 0.00072 0.00442 -3.75297 Z7 1.33782 -0.00040 0.00000 -0.02398 -0.02634 1.31147 X8 -6.84395 0.00028 0.00000 0.00475 0.00640 -6.83755 Y8 -0.68891 0.00027 0.00000 0.01804 0.02185 -0.66706 Z8 0.22116 -0.00012 0.00000 0.01891 0.01723 0.23839 X9 4.38360 0.00008 0.00000 0.01420 0.01595 4.39955 Y9 -1.42708 0.00010 0.00000 0.01479 0.02005 -1.40703 Z9 0.36628 0.00001 0.00000 0.00723 0.00499 0.37127 X10 -1.95428 0.00003 0.00000 0.00789 0.00960 -1.94468 Y10 -0.61578 -0.00003 0.00000 0.00125 0.00532 -0.61046 Z10 2.02629 0.00020 0.00000 -0.00212 -0.00397 2.02232 X11 -0.03800 0.00008 0.00000 0.00701 0.00868 -0.02933 Y11 -0.32729 -0.00016 0.00000 0.00209 0.00643 -0.32086 Z11 1.97668 0.00028 0.00000 0.00043 -0.00141 1.97527 X12 -3.37780 0.00005 0.00000 0.00776 0.00925 -3.36854 Y12 1.36669 -0.00012 0.00000 -0.02927 -0.02565 1.34104 Z12 3.27657 0.00020 0.00000 0.04515 0.04378 3.32035 X13 -2.16073 0.00003 0.00000 0.01528 0.01672 -2.14401 Y13 2.24254 -0.00010 0.00000 -0.04718 -0.04370 2.19884 Z13 4.68887 0.00019 0.00000 0.04985 0.04861 4.73748 X14 -4.01898 0.00013 0.00000 -0.01200 -0.01074 -4.02972 Y14 2.82584 -0.00027 0.00000 -0.00993 -0.00612 2.81972 Z14 1.95048 0.00018 0.00000 0.07660 0.07556 2.02605 X15 -5.02953 0.00005 0.00000 0.02083 0.02246 -5.00707 Y15 0.60332 -0.00010 0.00000 -0.05579 -0.05260 0.55072 Z15 4.25112 0.00016 0.00000 0.04685 0.04536 4.29648 X16 -1.50676 0.00010 0.00000 0.00219 0.00414 -1.50261 Y16 -3.44029 0.00031 0.00000 0.03898 0.04381 -3.39648 Z16 -1.22112 0.00009 0.00000 -0.03394 -0.03639 -1.25751 X17 0.40096 0.00021 0.00000 -0.00160 0.00034 0.40129 Y17 -3.20598 0.00014 0.00000 0.03848 0.04351 -3.16248 Z17 -0.94362 0.00000 0.00000 -0.02987 -0.03234 -0.97596 X18 7.24813 0.00007 0.00000 0.01300 0.01477 7.26291 Y18 -1.59656 0.00006 0.00000 -0.00890 -0.00328 -1.59984 Z18 0.37162 0.00006 0.00000 0.04149 0.03911 0.41073 X19 8.07050 0.00003 0.00000 0.00622 0.00788 8.07838 Y19 -0.28257 -0.00001 0.00000 -0.02664 -0.02120 -0.30377 Z19 1.72548 0.00010 0.00000 0.06285 0.06072 1.78620 X20 7.83902 0.00004 0.00000 -0.00669 -0.00464 7.83438 Y20 -3.52655 0.00003 0.00000 -0.01691 -0.01129 -3.53784 Z20 0.79197 0.00006 0.00000 0.03213 0.02932 0.82129 X21 7.93774 0.00014 0.00000 0.04082 0.04247 7.98021 Y21 -1.13943 0.00004 0.00000 0.00296 0.00908 -1.13035 Z21 -1.52259 0.00014 0.00000 0.05448 0.05217 -1.47042 X22 3.21916 0.00006 0.00000 0.01127 0.01320 3.23235 Y22 -3.14017 0.00009 0.00000 0.03248 0.03783 -3.10234 Z22 -0.78659 0.00006 0.00000 -0.01479 -0.01735 -0.80393 X23 3.36156 0.00014 0.00000 0.01821 0.01975 3.38132 Y23 0.42636 0.00007 0.00000 0.01984 0.02473 0.45108 Z23 1.46391 -0.00013 0.00000 0.00406 0.00226 1.46617 X24 1.72953 -0.00047 0.00000 0.00580 0.00671 1.73624 Y24 4.05430 -0.00056 0.00000 -0.04245 -0.03675 4.01755 Z24 -3.30767 -0.00013 0.00000 -0.03576 -0.03676 -3.34442 X25 0.76122 0.00062 0.00000 0.01251 0.01351 0.77473 Y25 3.77540 0.00063 0.00000 -0.03774 -0.03251 3.74289 Z25 -1.67380 0.00006 0.00000 -0.03169 -0.03271 -1.70651 X26 1.92191 -0.00024 0.00000 0.01072 0.01190 1.93381 Y26 2.72860 -0.00050 0.00000 -0.03465 -0.02952 2.69908 Z26 -0.49801 -0.00008 0.00000 -0.02495 -0.02622 -0.52423 X27 0.13886 -0.00008 0.00000 -0.01443 -0.01371 0.12515 Y27 6.22398 -0.00020 0.00000 -0.04322 -0.03832 6.18566 Z27 -0.50450 -0.00014 0.00000 -0.03897 -0.03945 -0.54394 X28 -1.11285 -0.00022 0.00000 -0.03721 -0.03666 -1.14952 Y28 7.29454 -0.00059 0.00000 -0.06920 -0.06421 7.23032 Z28 -1.74187 -0.00011 0.00000 -0.03807 -0.03828 -1.78015 X29 -0.82605 -0.00017 0.00000 -0.00324 -0.00240 -0.82845 Y29 5.88912 -0.00037 0.00000 -0.05407 -0.04968 5.83944 Z29 1.28274 -0.00019 0.00000 -0.03489 -0.03541 1.24734 X30 1.83896 -0.00035 0.00000 -0.02900 -0.02841 1.81055 Y30 7.33462 -0.00047 0.00000 -0.01910 -0.01406 7.32056 Z30 -0.13559 -0.00029 0.00000 -0.05051 -0.05080 -0.18639 Item Value Threshold Converged? Maximum Force 0.002200 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.102301 0.001800 NO RMS Displacement 0.031473 0.001200 NO Predicted change in Energy=-2.972022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535619 -0.901489 -0.052954 2 8 0 -1.566079 0.497761 -1.278360 3 1 0 -0.570639 1.257318 -1.120588 4 1 0 -1.480027 0.030718 -2.114120 5 6 0 -3.003578 -1.227942 -0.072315 6 1 0 -3.266102 -1.640486 -1.045203 7 1 0 -3.190329 -1.985986 0.694002 8 1 0 -3.618275 -0.352992 0.126153 9 6 0 2.328142 -0.744570 0.196467 10 7 0 -1.029083 -0.323039 1.070165 11 1 0 -0.015519 -0.169792 1.045267 12 6 0 -1.782555 0.709650 1.757051 13 1 0 -1.134561 1.163574 2.506968 14 1 0 -2.132436 1.492129 1.072138 15 1 0 -2.649630 0.291427 2.273597 16 8 0 -0.795149 -1.797339 -0.665445 17 1 0 0.212356 -1.673512 -0.516456 18 6 0 3.843365 -0.846597 0.217347 19 1 0 4.274895 -0.160750 0.945215 20 1 0 4.145773 -1.872145 0.434610 21 1 0 4.222947 -0.598154 -0.778111 22 8 0 1.710489 -1.641687 -0.425423 23 8 0 1.789315 0.238704 0.775864 24 1 0 0.918779 2.125996 -1.769793 25 7 0 0.409967 1.980650 -0.903044 26 1 0 1.023327 1.428292 -0.277411 27 6 0 0.066227 3.273308 -0.287842 28 1 0 -0.608299 3.826122 -0.942014 29 1 0 -0.438398 3.090100 0.660063 30 1 0 0.958101 3.873873 -0.098633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.860228 0.000000 3 H 2.594508 1.262030 0.000000 4 H 2.262853 0.961263 1.821713 0.000000 5 C 1.503946 2.549314 3.632435 2.841549 0.000000 6 H 2.127263 2.741630 3.958341 2.669376 1.088862 7 H 2.114744 3.563341 4.546926 3.857172 1.093960 8 H 2.161107 2.628298 3.665454 3.120603 1.087556 9 C 3.874981 4.345510 3.760999 4.521286 5.360330 10 N 1.361095 2.545123 2.739909 3.235454 2.454128 11 H 2.013001 2.872126 2.652495 3.488082 3.361127 12 C 2.435747 3.050489 3.170093 3.941882 2.931167 13 H 3.313387 3.867586 3.672323 4.770446 3.983124 14 H 2.711352 2.614264 2.702295 3.565614 3.076922 15 H 2.841990 3.719282 4.095808 4.548406 2.817280 16 O 1.313769 2.497495 3.096528 2.430949 2.356518 17 H 1.966283 2.908221 3.093189 2.884630 3.276893 18 C 5.386051 5.771180 5.069513 5.877408 6.863670 19 H 5.941978 6.284496 5.455058 6.520376 7.426334 20 H 5.784298 6.416850 5.869984 6.462703 7.196193 21 H 5.811965 5.913044 5.151556 5.891036 7.288172 22 O 3.350200 4.005076 3.753802 3.978445 4.745345 23 O 3.611394 3.942793 3.194290 4.368508 5.083531 24 H 4.258787 3.011175 1.842399 3.203595 5.432791 25 N 3.579760 2.498916 1.237789 2.973384 4.757885 26 H 3.467919 2.927936 1.811328 3.404922 4.828417 27 C 4.477724 3.368859 2.272285 4.029960 5.452652 28 H 4.899046 3.479721 2.575279 4.066796 5.660151 29 H 4.200603 3.427735 2.558768 4.259213 5.075629 30 H 5.387468 4.377371 3.198093 4.977599 6.459421 6 7 8 9 10 6 H 0.000000 7 H 1.774809 0.000000 8 H 1.775877 1.781083 0.000000 9 C 5.799997 5.678219 5.959711 0.000000 10 N 3.348836 2.752794 2.756079 3.494566 0.000000 11 H 4.135130 3.674421 3.722659 2.558042 1.025386 12 C 3.946730 3.221545 2.675613 4.631199 1.451199 13 H 5.002413 4.175255 3.759932 4.579272 2.070156 14 H 3.947355 3.655053 2.550898 5.066199 2.124201 15 H 3.889314 2.823842 2.442349 5.492355 2.109974 16 O 2.504881 2.760539 3.268457 3.406781 2.289242 17 H 3.518569 3.625067 4.102493 2.418211 2.425348 18 C 7.264215 7.141307 7.478505 1.518798 4.974150 19 H 7.938388 7.689224 7.937881 2.165944 5.307931 20 H 7.561706 7.341569 7.917286 2.152190 5.439007 21 H 7.565953 7.684390 7.896997 2.135773 5.574552 22 O 5.015035 5.038816 5.510054 1.254218 3.388343 23 O 5.692528 5.454613 5.478528 1.262086 2.888864 24 H 5.676675 6.313751 5.506801 3.754015 4.225790 25 N 5.162007 5.589892 4.767795 3.509294 3.357291 26 H 5.329738 5.509613 4.988017 2.578455 3.015876 27 C 5.985264 6.263334 5.186232 4.636179 3.997199 28 H 6.079339 6.566889 5.259842 5.550680 4.630493 29 H 5.769079 5.774160 4.717156 4.751142 3.488067 30 H 7.010566 7.223274 6.233791 4.826397 4.788430 11 12 13 14 15 11 H 0.000000 12 C 2.098206 0.000000 13 H 2.273035 1.090100 0.000000 14 H 2.691475 1.097176 1.778324 0.000000 15 H 2.942797 1.092496 1.763671 1.775578 0.000000 16 O 2.486618 3.623320 4.352747 3.953243 4.054628 17 H 2.179927 3.850709 4.359396 4.247701 4.453801 18 C 4.004311 6.036852 5.836344 6.473833 6.905233 19 H 4.291589 6.173279 5.784040 6.618308 7.065274 20 H 4.537319 6.599969 6.433676 7.151272 7.364809 21 H 4.633875 6.648568 6.526739 6.941440 7.572092 22 O 2.703425 4.742714 4.956078 5.179919 5.480171 23 O 1.869993 3.734003 3.521528 4.127831 4.685106 24 H 3.750749 4.662818 4.840779 4.217614 5.696331 25 N 2.932807 3.674058 3.831627 3.256350 4.722887 26 H 2.320033 3.539556 3.532608 3.432812 4.614186 27 C 3.693075 3.764562 3.701869 3.139469 4.777914 28 H 4.502000 4.286750 4.388802 3.439088 5.196273 29 H 3.309698 2.945621 2.758115 2.364969 3.914793 30 H 4.313661 4.578982 4.302803 4.073675 5.610447 16 17 18 19 20 16 O 0.000000 17 H 1.025961 0.000000 18 C 4.816538 3.795588 0.000000 19 H 5.565787 4.574839 1.089218 0.000000 20 H 5.062452 4.051636 1.091055 1.790603 0.000000 21 H 5.160622 4.160493 1.093958 1.778728 1.760597 22 O 2.521915 1.501233 2.365266 3.263127 2.592948 23 O 3.591976 2.795257 2.389339 2.523162 3.181985 24 H 4.421503 4.062776 4.619333 4.885078 5.590886 25 N 3.972651 3.679864 4.586592 4.789501 5.530786 26 H 3.723187 3.214966 3.656846 3.820021 4.598861 27 C 5.157132 4.954255 5.612095 5.570105 6.606082 28 H 5.633358 5.576787 6.557114 6.580454 7.547618 29 H 5.076544 4.949714 5.833273 5.732754 6.759388 30 H 5.963037 5.612860 5.541429 5.326248 6.592596 21 22 23 24 25 21 H 0.000000 22 O 2.743319 0.000000 23 O 3.006282 2.232750 0.000000 24 H 4.395673 4.077937 3.286346 0.000000 25 N 4.604851 3.878247 2.784907 1.015513 0.000000 26 H 3.820307 3.149424 1.763872 1.650734 1.035725 27 C 5.701482 5.184564 3.648195 2.058968 1.472276 28 H 6.553016 5.961592 4.644269 2.430559 2.108116 29 H 6.115529 5.309030 3.620300 2.945441 2.096165 30 H 5.578524 5.576225 3.830159 2.418552 2.128808 26 27 28 29 30 26 H 0.000000 27 C 2.078517 0.000000 28 H 2.975482 1.090197 0.000000 29 H 2.403560 1.089374 1.771227 0.000000 30 H 2.452974 1.091750 1.779658 1.772042 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471247 -1.030030 -0.084827 2 8 0 -1.608272 0.400955 -1.265485 3 1 0 -0.672798 1.228042 -1.082357 4 1 0 -1.488021 -0.031629 -2.115448 5 6 0 -2.910426 -1.465464 -0.116628 6 1 0 -3.141994 -1.865683 -1.102438 7 1 0 -3.038771 -2.259263 0.625100 8 1 0 -3.589168 -0.646062 0.108472 9 6 0 2.369909 -0.590187 0.175059 10 7 0 -1.008732 -0.450809 1.056734 11 1 0 -0.009634 -0.220864 1.038166 12 6 0 -1.837296 0.499909 1.774785 13 1 0 -1.224682 0.977480 2.539604 14 1 0 -2.245821 1.275028 1.114411 15 1 0 -2.669884 0.001388 2.276603 16 8 0 -0.665898 -1.847698 -0.724218 17 1 0 0.329538 -1.653026 -0.569925 18 6 0 3.888531 -0.578284 0.194916 19 1 0 4.267787 0.114808 0.944706 20 1 0 4.267614 -1.584461 0.380130 21 1 0 4.247374 -0.270600 -0.791646 22 8 0 1.821089 -1.511224 -0.475747 23 8 0 1.759007 0.330861 0.784427 24 1 0 0.746270 2.226627 -1.701636 25 7 0 0.250672 2.016018 -0.840652 26 1 0 0.904518 1.491990 -0.231878 27 6 0 -0.188997 3.258994 -0.185443 28 1 0 -0.903897 3.779766 -0.822817 29 1 0 -0.677491 3.008400 0.755467 30 1 0 0.655225 3.918818 0.023935 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9419101 0.6087822 0.4649117 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 835.5291164210 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 835.5079875819 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= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999992 -0.003355 -0.001576 -0.001168 Ang= -0.45 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-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= 13932075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2134. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2139 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2134. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2155 1530. Error on total polarization charges = 0.00568 SCF Done: E(RwB97XD) = -649.902413525 A.U. after 15 cycles NFock= 15 Conv=0.51D-10 -V/T= 2.0035 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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.88D+01 1.66D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 4.53D+00 4.23D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 9.06D-02 3.47D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 5.58D-04 3.03D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.54D-06 1.72D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.75D-08 1.34D-05. 81 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 8.88D-11 1.16D-06. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 4.16D-13 6.44D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 2.00D-15 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 640 with 93 vectors. Isotropic polarizability for W= 0.000000 119.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24614 -19.21507 -19.19079 -19.18978 -14.47145 Alpha occ. eigenvalues -- -14.43150 -10.42357 -10.37616 -10.32636 -10.31066 Alpha occ. eigenvalues -- -10.27996 -10.26270 -1.17297 -1.14078 -1.07122 Alpha occ. eigenvalues -- -1.04815 -1.03201 -1.01962 -0.85062 -0.81284 Alpha occ. eigenvalues -- -0.79838 -0.79400 -0.69339 -0.65220 -0.63625 Alpha occ. eigenvalues -- -0.62162 -0.59526 -0.57699 -0.57338 -0.56126 Alpha occ. eigenvalues -- -0.52965 -0.52469 -0.52174 -0.51859 -0.51121 Alpha occ. eigenvalues -- -0.50564 -0.48585 -0.48227 -0.48058 -0.46694 Alpha occ. eigenvalues -- -0.46577 -0.46265 -0.44107 -0.43448 -0.37032 Alpha occ. eigenvalues -- -0.36493 -0.34643 -0.33751 -0.33066 -0.32397 Alpha virt. eigenvalues -- 0.10151 0.11486 0.12090 0.13245 0.13801 Alpha virt. eigenvalues -- 0.15156 0.16847 0.17063 0.17768 0.18524 Alpha virt. eigenvalues -- 0.19902 0.20729 0.21146 0.21304 0.21937 Alpha virt. eigenvalues -- 0.22841 0.23716 0.24348 0.26756 0.27209 Alpha virt. eigenvalues -- 0.28783 0.30609 0.31398 0.33827 0.35448 Alpha virt. eigenvalues -- 0.36448 0.37909 0.38064 0.39334 0.39808 Alpha virt. eigenvalues -- 0.40669 0.40796 0.42011 0.42245 0.43417 Alpha virt. eigenvalues -- 0.45571 0.46869 0.48216 0.49577 0.51214 Alpha virt. eigenvalues -- 0.51504 0.52269 0.54740 0.55993 0.57328 Alpha virt. eigenvalues -- 0.58273 0.59439 0.59880 0.62139 0.63026 Alpha virt. eigenvalues -- 0.63812 0.64602 0.65465 0.66016 0.66886 Alpha virt. eigenvalues -- 0.67316 0.67859 0.68048 0.68712 0.69820 Alpha virt. eigenvalues -- 0.70018 0.71012 0.72560 0.75339 0.76672 Alpha virt. eigenvalues -- 0.77683 0.78119 0.79359 0.83377 0.84168 Alpha virt. eigenvalues -- 0.86398 0.86584 0.87980 0.88705 0.91654 Alpha virt. eigenvalues -- 0.93844 0.95653 0.98040 1.01413 1.02907 Alpha virt. eigenvalues -- 1.04147 1.06462 1.07905 1.09947 1.12510 Alpha virt. eigenvalues -- 1.12934 1.14709 1.18217 1.21352 1.22310 Alpha virt. eigenvalues -- 1.23044 1.25213 1.27877 1.28723 1.31581 Alpha virt. eigenvalues -- 1.33540 1.34648 1.37526 1.39765 1.43942 Alpha virt. eigenvalues -- 1.44739 1.45640 1.47611 1.49439 1.50606 Alpha virt. eigenvalues -- 1.50875 1.52155 1.52838 1.53887 1.55250 Alpha virt. eigenvalues -- 1.55364 1.57590 1.57980 1.58362 1.59582 Alpha virt. eigenvalues -- 1.60115 1.60357 1.61214 1.61654 1.62902 Alpha virt. eigenvalues -- 1.63976 1.64922 1.66806 1.67145 1.67586 Alpha virt. eigenvalues -- 1.69013 1.71398 1.73353 1.74635 1.76032 Alpha virt. eigenvalues -- 1.77361 1.79933 1.81917 1.83038 1.84225 Alpha virt. eigenvalues -- 1.87024 1.87696 1.89972 1.90655 1.91702 Alpha virt. eigenvalues -- 1.92848 1.93665 1.94830 1.96203 1.97437 Alpha virt. eigenvalues -- 1.99512 2.00828 2.02910 2.05464 2.07818 Alpha virt. eigenvalues -- 2.10039 2.13574 2.14850 2.15713 2.17296 Alpha virt. eigenvalues -- 2.20280 2.22046 2.23541 2.24283 2.25832 Alpha virt. eigenvalues -- 2.27876 2.30748 2.33721 2.38797 2.40306 Alpha virt. eigenvalues -- 2.42361 2.44134 2.45632 2.47180 2.48017 Alpha virt. eigenvalues -- 2.48282 2.50000 2.51226 2.53316 2.54476 Alpha virt. eigenvalues -- 2.54845 2.56361 2.56918 2.57249 2.59211 Alpha virt. eigenvalues -- 2.60633 2.61878 2.63359 2.64046 2.65159 Alpha virt. eigenvalues -- 2.65488 2.66309 2.68369 2.69662 2.71749 Alpha virt. eigenvalues -- 2.72721 2.73485 2.75027 2.78157 2.79415 Alpha virt. eigenvalues -- 2.81648 2.85086 2.86511 2.87170 2.90658 Alpha virt. eigenvalues -- 2.92977 2.95238 2.98163 2.98974 3.00766 Alpha virt. eigenvalues -- 3.03515 3.04369 3.05378 3.11511 3.15022 Alpha virt. eigenvalues -- 3.15962 3.16231 3.20393 3.20906 3.23884 Alpha virt. eigenvalues -- 3.26307 3.26892 3.28978 3.35711 3.39005 Alpha virt. eigenvalues -- 3.39600 3.43449 3.45664 3.48712 3.49676 Alpha virt. eigenvalues -- 3.56366 3.62626 3.64639 3.72477 3.74313 Alpha virt. eigenvalues -- 3.84242 3.87310 3.87913 3.88833 3.89039 Alpha virt. eigenvalues -- 3.89226 3.91161 3.95168 3.95794 3.98666 Alpha virt. eigenvalues -- 4.02985 4.11231 4.14529 4.25062 4.28783 Alpha virt. eigenvalues -- 4.63458 4.79905 4.90242 4.95367 4.98168 Alpha virt. eigenvalues -- 5.03111 5.05766 5.11096 5.14988 5.20206 Alpha virt. eigenvalues -- 5.25310 5.46196 5.50326 5.69271 5.77843 Alpha virt. eigenvalues -- 5.93296 6.00933 23.85124 23.93167 23.99410 Alpha virt. eigenvalues -- 24.02822 24.06562 24.07105 35.66286 35.73585 Alpha virt. eigenvalues -- 50.05365 50.08634 50.11370 50.16278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.700204 0.090791 -0.007003 -0.010842 0.339779 -0.023601 2 O 0.090791 8.275719 0.173312 0.295496 -0.042372 0.001045 3 H -0.007003 0.173312 0.339687 -0.014740 0.002750 -0.000240 4 H -0.010842 0.295496 -0.014740 0.440551 -0.002167 0.001017 5 C 0.339779 -0.042372 0.002750 -0.002167 4.920258 0.394474 6 H -0.023601 0.001045 -0.000240 0.001017 0.394474 0.517389 7 H -0.040808 0.004633 -0.000267 -0.000259 0.395291 -0.015757 8 H -0.021850 0.001087 0.000027 -0.000172 0.396777 -0.019298 9 C 0.004631 -0.000407 0.001126 0.000009 0.000093 -0.000004 10 N 0.384391 -0.054537 0.002108 0.004324 -0.074031 0.005553 11 H -0.032171 0.003495 0.000534 -0.000401 0.004147 -0.000127 12 C -0.056122 -0.003607 -0.000992 0.000122 -0.006531 0.000070 13 H 0.005869 -0.000071 -0.000108 0.000028 0.000140 0.000007 14 H -0.014086 0.014235 -0.002756 -0.000600 -0.003989 0.000228 15 H -0.005416 -0.000679 0.000185 -0.000001 0.003774 -0.000041 16 O 0.388917 -0.050218 0.003326 0.009229 -0.058521 0.003900 17 H -0.036006 0.006350 0.000371 0.000034 0.002789 0.000134 18 C 0.000087 -0.000002 0.000062 -0.000001 0.000001 0.000000 19 H -0.000007 0.000000 -0.000007 0.000000 -0.000000 -0.000000 20 H -0.000006 -0.000000 -0.000003 -0.000000 -0.000000 -0.000000 21 H -0.000010 0.000000 -0.000007 0.000000 -0.000000 -0.000000 22 O 0.001408 -0.000094 0.000406 0.000055 -0.000006 0.000014 23 O 0.002019 -0.000071 -0.000021 -0.000079 0.000021 0.000005 24 H -0.000004 0.002891 -0.007585 -0.000119 0.000004 -0.000002 25 N 0.000316 -0.107693 0.192555 0.007448 -0.000053 0.000032 26 H 0.001760 0.002218 -0.011659 0.000089 0.000030 -0.000008 27 C 0.000047 0.004235 -0.018200 -0.000278 -0.000006 -0.000000 28 H 0.000013 0.001397 -0.003660 0.000086 0.000003 -0.000000 29 H 0.000219 0.000209 -0.003373 -0.000000 0.000012 -0.000001 30 H -0.000027 -0.000236 0.003194 0.000001 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.040808 -0.021850 0.004631 0.384391 -0.032171 -0.056122 2 O 0.004633 0.001087 -0.000407 -0.054537 0.003495 -0.003607 3 H -0.000267 0.000027 0.001126 0.002108 0.000534 -0.000992 4 H -0.000259 -0.000172 0.000009 0.004324 -0.000401 0.000122 5 C 0.395291 0.396777 0.000093 -0.074031 0.004147 -0.006531 6 H -0.015757 -0.019298 -0.000004 0.005553 -0.000127 0.000070 7 H 0.531464 -0.021435 -0.000004 0.002560 0.000030 -0.000987 8 H -0.021435 0.526046 -0.000000 -0.002894 -0.000191 0.002060 9 C -0.000004 -0.000000 4.528094 -0.001346 -0.006753 0.000312 10 N 0.002560 -0.002894 -0.001346 6.666902 0.340776 0.295874 11 H 0.000030 -0.000191 -0.006753 0.340776 0.420837 -0.032151 12 C -0.000987 0.002060 0.000312 0.295874 -0.032151 4.822589 13 H -0.000084 0.000522 0.000024 -0.020440 -0.010651 0.405836 14 H 0.000771 -0.000634 -0.000005 -0.046565 0.003838 0.405355 15 H -0.000141 -0.001910 -0.000009 -0.034971 0.002529 0.413430 16 O 0.000550 0.003437 0.001751 -0.057390 -0.004463 0.003169 17 H -0.000374 -0.000159 -0.014973 -0.001084 0.006520 -0.000488 18 C -0.000000 0.000000 0.334461 -0.000242 0.003052 0.000002 19 H -0.000000 -0.000000 -0.036698 0.000023 -0.000138 -0.000002 20 H 0.000000 -0.000000 -0.031416 0.000030 -0.000437 0.000000 21 H -0.000000 -0.000000 -0.021947 0.000005 0.000001 -0.000000 22 O 0.000009 0.000013 0.485399 0.000436 -0.000173 0.000030 23 O -0.000000 0.000003 0.456366 -0.029533 0.068571 -0.000370 24 H -0.000001 0.000000 0.000368 0.000016 0.000072 0.000006 25 N 0.000029 -0.000027 0.001728 -0.000234 0.000288 0.000569 26 H -0.000004 -0.000011 -0.011737 0.002516 -0.004487 -0.000513 27 C -0.000001 0.000013 0.000152 -0.000310 -0.000098 -0.001238 28 H -0.000001 0.000012 -0.000015 0.000066 -0.000049 -0.000105 29 H -0.000003 -0.000021 -0.000008 -0.000136 0.000187 0.001514 30 H 0.000000 0.000000 0.000042 -0.000022 -0.000018 0.000072 13 14 15 16 17 18 1 C 0.005869 -0.014086 -0.005416 0.388917 -0.036006 0.000087 2 O -0.000071 0.014235 -0.000679 -0.050218 0.006350 -0.000002 3 H -0.000108 -0.002756 0.000185 0.003326 0.000371 0.000062 4 H 0.000028 -0.000600 -0.000001 0.009229 0.000034 -0.000001 5 C 0.000140 -0.003989 0.003774 -0.058521 0.002789 0.000001 6 H 0.000007 0.000228 -0.000041 0.003900 0.000134 0.000000 7 H -0.000084 0.000771 -0.000141 0.000550 -0.000374 -0.000000 8 H 0.000522 -0.000634 -0.001910 0.003437 -0.000159 0.000000 9 C 0.000024 -0.000005 -0.000009 0.001751 -0.014973 0.334461 10 N -0.020440 -0.046565 -0.034971 -0.057390 -0.001084 -0.000242 11 H -0.010651 0.003838 0.002529 -0.004463 0.006520 0.003052 12 C 0.405836 0.405355 0.413430 0.003169 -0.000488 0.000002 13 H 0.524814 -0.028353 -0.020460 -0.000172 0.000003 -0.000002 14 H -0.028353 0.587845 -0.040010 0.000068 0.000040 -0.000002 15 H -0.020460 -0.040010 0.542124 0.000000 -0.000057 -0.000000 16 O -0.000172 0.000068 0.000000 7.882712 0.295051 -0.000124 17 H 0.000003 0.000040 -0.000057 0.295051 0.332685 0.002387 18 C -0.000002 -0.000002 -0.000000 -0.000124 0.002387 4.997229 19 H 0.000002 0.000000 0.000000 0.000013 -0.000223 0.386207 20 H -0.000001 0.000000 0.000000 0.000011 0.000041 0.391489 21 H 0.000000 0.000000 0.000000 0.000010 -0.000087 0.388587 22 O 0.000008 -0.000010 -0.000001 -0.047590 0.107047 -0.088482 23 O 0.000906 -0.000192 -0.000082 -0.000288 0.001693 -0.084374 24 H -0.000004 -0.000059 0.000001 -0.000039 0.000088 0.000054 25 N 0.000030 0.000690 0.000017 -0.000410 -0.000009 -0.000329 26 H 0.000070 -0.000596 0.000072 -0.000036 0.000119 0.000256 27 C -0.000118 0.000415 0.000078 0.000003 -0.000002 0.000021 28 H 0.000020 0.000075 -0.000005 0.000004 -0.000007 -0.000001 29 H 0.001022 -0.001043 0.000133 -0.000009 0.000029 0.000009 30 H -0.000014 0.000251 -0.000006 0.000000 -0.000007 -0.000006 19 20 21 22 23 24 1 C -0.000007 -0.000006 -0.000010 0.001408 0.002019 -0.000004 2 O 0.000000 -0.000000 0.000000 -0.000094 -0.000071 0.002891 3 H -0.000007 -0.000003 -0.000007 0.000406 -0.000021 -0.007585 4 H 0.000000 -0.000000 0.000000 0.000055 -0.000079 -0.000119 5 C -0.000000 -0.000000 -0.000000 -0.000006 0.000021 0.000004 6 H -0.000000 -0.000000 -0.000000 0.000014 0.000005 -0.000002 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000000 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000013 0.000003 0.000000 9 C -0.036698 -0.031416 -0.021947 0.485399 0.456366 0.000368 10 N 0.000023 0.000030 0.000005 0.000436 -0.029533 0.000016 11 H -0.000138 -0.000437 0.000001 -0.000173 0.068571 0.000072 12 C -0.000002 0.000000 -0.000000 0.000030 -0.000370 0.000006 13 H 0.000002 -0.000001 0.000000 0.000008 0.000906 -0.000004 14 H 0.000000 0.000000 0.000000 -0.000010 -0.000192 -0.000059 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000082 0.000001 16 O 0.000013 0.000011 0.000010 -0.047590 -0.000288 -0.000039 17 H -0.000223 0.000041 -0.000087 0.107047 0.001693 0.000088 18 C 0.386207 0.391489 0.388587 -0.088482 -0.084374 0.000054 19 H 0.549025 -0.019891 -0.019056 0.004918 0.011448 -0.000018 20 H -0.019891 0.534658 -0.019041 0.006630 0.003134 -0.000002 21 H -0.019056 -0.019041 0.539517 0.001917 0.000552 0.000015 22 O 0.004918 0.006630 0.001917 8.126473 -0.095270 -0.000061 23 O 0.011448 0.003134 0.000552 -0.095270 8.169325 0.000256 24 H -0.000018 -0.000002 0.000015 -0.000061 0.000256 0.439691 25 N -0.000010 -0.000007 0.000164 0.000185 -0.032351 0.360856 26 H 0.000320 0.000179 -0.000742 0.000627 0.067112 -0.018180 27 C -0.000003 -0.000001 -0.000004 0.000003 0.000724 -0.029754 28 H 0.000000 -0.000000 0.000001 0.000000 -0.000070 -0.004907 29 H -0.000003 -0.000000 -0.000001 -0.000002 0.000536 0.006896 30 H 0.000007 0.000000 0.000001 0.000001 0.000152 -0.005579 25 26 27 28 29 30 1 C 0.000316 0.001760 0.000047 0.000013 0.000219 -0.000027 2 O -0.107693 0.002218 0.004235 0.001397 0.000209 -0.000236 3 H 0.192555 -0.011659 -0.018200 -0.003660 -0.003373 0.003194 4 H 0.007448 0.000089 -0.000278 0.000086 -0.000000 0.000001 5 C -0.000053 0.000030 -0.000006 0.000003 0.000012 -0.000000 6 H 0.000032 -0.000008 -0.000000 -0.000000 -0.000001 0.000000 7 H 0.000029 -0.000004 -0.000001 -0.000001 -0.000003 0.000000 8 H -0.000027 -0.000011 0.000013 0.000012 -0.000021 0.000000 9 C 0.001728 -0.011737 0.000152 -0.000015 -0.000008 0.000042 10 N -0.000234 0.002516 -0.000310 0.000066 -0.000136 -0.000022 11 H 0.000288 -0.004487 -0.000098 -0.000049 0.000187 -0.000018 12 C 0.000569 -0.000513 -0.001238 -0.000105 0.001514 0.000072 13 H 0.000030 0.000070 -0.000118 0.000020 0.001022 -0.000014 14 H 0.000690 -0.000596 0.000415 0.000075 -0.001043 0.000251 15 H 0.000017 0.000072 0.000078 -0.000005 0.000133 -0.000006 16 O -0.000410 -0.000036 0.000003 0.000004 -0.000009 0.000000 17 H -0.000009 0.000119 -0.000002 -0.000007 0.000029 -0.000007 18 C -0.000329 0.000256 0.000021 -0.000001 0.000009 -0.000006 19 H -0.000010 0.000320 -0.000003 0.000000 -0.000003 0.000007 20 H -0.000007 0.000179 -0.000001 -0.000000 -0.000000 0.000000 21 H 0.000164 -0.000742 -0.000004 0.000001 -0.000001 0.000001 22 O 0.000185 0.000627 0.000003 0.000000 -0.000002 0.000001 23 O -0.032351 0.067112 0.000724 -0.000070 0.000536 0.000152 24 H 0.360856 -0.018180 -0.029754 -0.004907 0.006896 -0.005579 25 N 6.556782 0.319686 0.267697 -0.027294 -0.031133 -0.024280 26 H 0.319686 0.411671 -0.032119 0.006454 -0.005563 -0.006081 27 C 0.267697 -0.032119 4.806598 0.409589 0.410165 0.411736 28 H -0.027294 0.006454 0.409589 0.522093 -0.022891 -0.025243 29 H -0.031133 -0.005563 0.410165 -0.022891 0.520343 -0.025562 30 H -0.024280 -0.006081 0.411736 -0.025243 -0.025562 0.527936 Mulliken charges: 1 1 C 0.327509 2 O -0.617125 3 H 0.350980 4 H 0.271170 5 C -0.272665 6 H 0.135211 7 H 0.144788 8 H 0.138604 9 C 0.310768 10 N -0.381845 11 H 0.237430 12 C -0.247906 13 H 0.141179 14 H 0.125088 15 H 0.141446 16 O -0.372890 17 H 0.298096 18 C -0.330340 19 H 0.124090 20 H 0.134632 21 H 0.130125 22 O -0.503888 23 O -0.540122 24 H 0.255100 25 N -0.485244 26 H 0.278554 27 C -0.229343 28 H 0.144435 29 H 0.148478 30 H 0.143685 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.327509 2 O -0.345955 5 C 0.145938 9 C 0.310768 10 N -0.144415 12 C 0.159808 16 O -0.074794 18 C 0.058507 22 O -0.503888 23 O -0.540122 25 N 0.399389 27 C 0.207255 APT charges: 1 1 C 1.724923 2 O -1.262711 3 H 0.820469 4 H 0.249286 5 C -0.075112 6 H 0.027460 7 H 0.001882 8 H 0.023348 9 C 1.419102 10 N -0.959584 11 H 0.401204 12 C 0.369152 13 H 0.012462 14 H -0.037756 15 H -0.024404 16 O -1.152342 17 H 0.783601 18 C -0.099289 19 H -0.005592 20 H 0.007107 21 H 0.006047 22 O -1.167501 23 O -1.235168 24 H 0.182274 25 N -0.718174 26 H 0.417683 27 C 0.294778 28 H -0.001079 29 H 0.017639 30 H -0.019706 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.724923 2 O -1.013425 5 C -0.022422 9 C 1.419102 10 N -0.558381 12 C 0.319453 16 O -0.368740 18 C -0.091727 22 O -1.167501 23 O -1.235168 25 N 0.702253 27 C 0.291632 Electronic spatial extent (au): = 2700.9874 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4573 Y= 6.0939 Z= -1.1823 Tot= 6.6762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.2378 YY= -69.9698 ZZ= -70.5042 XY= 5.1156 XZ= -4.5188 YZ= -5.4419 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0005 YY= 1.2675 ZZ= 0.7330 XY= 5.1156 XZ= -4.5188 YZ= -5.4419 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7865 YYY= 51.2477 ZZZ= -21.9257 XYY= -5.2178 XXY= -6.3704 XXZ= 1.1739 XZZ= -6.7357 YZZ= 9.8273 YYZ= -4.6303 XYZ= -11.8097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1884.6956 YYYY= -1026.3294 ZZZZ= -390.3425 XXXY= 20.4097 XXXZ= -11.5844 YYYX= 13.6974 YYYZ= -39.6060 ZZZX= 6.7252 ZZZY= -5.4673 XXYY= -504.0136 XXZZ= -386.9034 YYZZ= -246.8235 XXYZ= -9.6282 YYXZ= 1.8926 ZZXY= 8.7901 N-N= 8.355079875819D+02 E-N=-3.195345779612D+03 KE= 6.476578723789D+02 Exact polarizability: 129.247 2.932 120.470 -0.891 5.902 108.069 Approx polarizability: 109.462 0.422 112.934 0.568 8.141 106.750 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042998 -0.000447764 0.000665205 2 8 0.000523218 0.000900050 -0.001199537 3 1 -0.000785611 -0.000998654 -0.000372160 4 1 -0.000109882 0.001076854 0.000866797 5 6 -0.000045591 0.000021431 -0.000035528 6 1 0.000166895 0.000332020 0.000040344 7 1 -0.000147879 0.000184355 -0.000269753 8 1 0.000172882 0.000102805 -0.000059909 9 6 0.000047638 0.000038148 -0.000017927 10 7 -0.000078535 0.000110348 0.000120160 11 1 0.000046429 -0.000073903 0.000140268 12 6 0.000033110 -0.000120769 0.000037701 13 1 0.000025985 -0.000112170 0.000098050 14 1 0.000104524 -0.000256722 0.000226183 15 1 0.000100946 -0.000079672 0.000060918 16 8 0.000016572 0.000262385 0.000046430 17 1 0.000120333 0.000098111 -0.000018091 18 6 0.000028757 0.000042555 0.000028024 19 1 -0.000021617 -0.000062400 0.000058705 20 1 0.000007245 0.000048802 0.000037396 21 1 0.000077317 -0.000001362 0.000199149 22 8 0.000131276 0.000156056 0.000064959 23 8 0.000100961 0.000053932 -0.000093776 24 1 -0.000248462 -0.000326430 -0.000097168 25 7 0.000257174 0.000311910 0.000011885 26 1 -0.000108128 -0.000285524 -0.000040735 27 6 -0.000034409 -0.000053859 -0.000117928 28 1 -0.000079314 -0.000409654 -0.000034668 29 1 -0.000076871 -0.000218305 -0.000145530 30 1 -0.000267962 -0.000292575 -0.000199463 ------------------------------------------------------------------- Cartesian Forces: Max 0.001199537 RMS 0.000307998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08086 0.00001 0.00024 0.00030 0.00080 Eigenvalues --- 0.00087 0.00105 0.00147 0.00164 0.00203 Eigenvalues --- 0.00274 0.00298 0.00417 0.00552 0.00750 Eigenvalues --- 0.00892 0.01181 0.01397 0.01573 0.01691 Eigenvalues --- 0.02295 0.02614 0.03119 0.03430 0.03854 Eigenvalues --- 0.04301 0.04490 0.04807 0.05045 0.05305 Eigenvalues --- 0.05641 0.06498 0.07152 0.07968 0.08162 Eigenvalues --- 0.08316 0.08908 0.09499 0.09568 0.09646 Eigenvalues --- 0.09973 0.10323 0.10477 0.10648 0.11353 Eigenvalues --- 0.11924 0.12632 0.13486 0.14449 0.15376 Eigenvalues --- 0.15677 0.17447 0.17781 0.19388 0.21499 Eigenvalues --- 0.23115 0.23713 0.24100 0.29401 0.32580 Eigenvalues --- 0.39628 0.40718 0.43883 0.52718 0.62383 Eigenvalues --- 0.63715 0.65468 0.72341 0.77142 0.78045 Eigenvalues --- 0.80840 0.82860 0.84098 0.85627 0.86054 Eigenvalues --- 0.87093 0.89960 0.93859 1.05693 1.07220 Eigenvalues --- 1.09122 1.10979 1.15559 1.38377 Eigenvectors required to have negative eigenvalues: X3 Y3 Y2 Z1 Y1 1 0.53455 0.39799 -0.39249 -0.31945 0.31110 Z2 Z3 Y4 X17 X4 1 0.24201 0.20453 -0.12163 -0.09422 -0.08521 RFO step: Lambda0=4.756584081D-05 Lambda=-5.30690563D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 B after Tr= 0.001269 0.005295 -0.002713 Rot= 1.000000 -0.000203 -0.000061 -0.000097 Ang= -0.03 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.90190 0.00004 0.00000 -0.00038 0.00120 -2.90070 Y1 -1.70357 -0.00045 0.00000 0.02098 0.02576 -1.67780 Z1 -0.10007 0.00067 0.00000 -0.01115 -0.01419 -0.11426 X2 -2.95946 0.00052 0.00000 -0.04328 -0.04250 -3.00196 Y2 0.94063 0.00090 0.00000 0.03691 0.04260 0.98323 Z2 -2.41575 -0.00120 0.00000 0.01893 0.01698 -2.39877 X3 -1.07835 -0.00079 0.00000 0.00012 0.00067 -1.07769 Y3 2.37599 -0.00100 0.00000 -0.00585 0.00010 2.37609 Z3 -2.11760 -0.00037 0.00000 -0.01589 -0.01751 -2.13512 X4 -2.79685 -0.00011 0.00000 -0.10567 -0.10491 -2.90176 Y4 0.05805 0.00108 0.00000 0.05893 0.06528 0.12333 Z4 -3.99511 0.00087 0.00000 0.00136 -0.00095 -3.99606 X5 -5.67594 -0.00005 0.00000 0.00231 0.00401 -5.67194 Y5 -2.32047 0.00002 0.00000 0.00753 0.01178 -2.30869 Z5 -0.13666 -0.00004 0.00000 0.00318 0.00022 -0.13644 X6 -6.17204 0.00017 0.00000 -0.00715 -0.00553 -6.17756 Y6 -3.10007 0.00033 0.00000 0.03063 0.03554 -3.06453 Z6 -1.97515 0.00004 0.00000 -0.00389 -0.00710 -1.98225 X7 -6.02885 -0.00015 0.00000 0.01508 0.01723 -6.01162 Y7 -3.75297 0.00018 0.00000 -0.01167 -0.00806 -3.76103 Z7 1.31147 -0.00027 0.00000 -0.01339 -0.01690 1.29458 X8 -6.83755 0.00017 0.00000 0.00042 0.00185 -6.83570 Y8 -0.66706 0.00010 0.00000 -0.00002 0.00385 -0.66321 Z8 0.23839 -0.00006 0.00000 0.03038 0.02823 0.26663 X9 4.39955 0.00005 0.00000 0.01104 0.01263 4.41218 Y9 -1.40703 0.00004 0.00000 0.01648 0.02248 -1.38456 Z9 0.37127 -0.00002 0.00000 0.00487 0.00105 0.37232 X10 -1.94468 -0.00008 0.00000 0.01027 0.01190 -1.93278 Y10 -0.61046 0.00011 0.00000 0.00149 0.00559 -0.60487 Z10 2.02232 0.00012 0.00000 -0.00563 -0.00836 2.01396 X11 -0.02933 0.00005 0.00000 0.00885 0.01042 -0.01890 Y11 -0.32086 -0.00007 0.00000 0.00669 0.01119 -0.30967 Z11 1.97527 0.00014 0.00000 -0.00824 -0.01108 1.96419 X12 -3.36854 0.00003 0.00000 0.00987 0.01130 -3.35724 Y12 1.34104 -0.00012 0.00000 -0.03041 -0.02713 1.31392 Z12 3.32035 0.00004 0.00000 0.04067 0.03890 3.35924 X13 -2.14401 0.00003 0.00000 0.01759 0.01902 -2.12499 Y13 2.19884 -0.00011 0.00000 -0.04784 -0.04491 2.15393 Z13 4.73748 0.00010 0.00000 0.04452 0.04294 4.78042 X14 -4.02972 0.00010 0.00000 -0.01058 -0.00960 -4.03932 Y14 2.81972 -0.00026 0.00000 -0.01208 -0.00842 2.81130 Z14 2.02605 0.00023 0.00000 0.07276 0.07168 2.09772 X15 -5.00707 0.00010 0.00000 0.02392 0.02562 -4.98145 Y15 0.55072 -0.00008 0.00000 -0.05779 -0.05523 0.49549 Z15 4.29648 0.00006 0.00000 0.04209 0.04019 4.33666 X16 -1.50261 0.00002 0.00000 0.00252 0.00428 -1.49833 Y16 -3.39648 0.00026 0.00000 0.03953 0.04506 -3.35142 Z16 -1.25751 0.00005 0.00000 -0.03758 -0.04147 -1.29898 X17 0.40129 0.00012 0.00000 0.00010 0.00185 0.40314 Y17 -3.16248 0.00010 0.00000 0.04235 0.04813 -3.11435 Z17 -0.97596 -0.00002 0.00000 -0.03831 -0.04234 -1.01830 X18 7.26291 0.00003 0.00000 0.00816 0.00980 7.27271 Y18 -1.59984 0.00004 0.00000 -0.01674 -0.01023 -1.61006 Z18 0.41073 0.00003 0.00000 0.05106 0.04681 0.45753 X19 8.07838 -0.00002 0.00000 -0.00115 0.00041 8.07879 Y19 -0.30377 -0.00006 0.00000 -0.04102 -0.03492 -0.33870 Z19 1.78620 0.00006 0.00000 0.07936 0.07552 1.86172 X20 7.83438 0.00001 0.00000 -0.01981 -0.01775 7.81663 Y20 -3.53784 0.00005 0.00000 -0.02750 -0.02104 -3.55888 Z20 0.82129 0.00004 0.00000 0.03873 0.03361 0.85490 X21 7.98021 0.00008 0.00000 0.04574 0.04706 8.02727 Y21 -1.13035 -0.00000 0.00000 -0.00264 0.00477 -1.12557 Z21 -1.47042 0.00020 0.00000 0.06906 0.06491 -1.40551 X22 3.23235 0.00013 0.00000 0.00892 0.01068 3.24303 Y22 -3.10234 0.00016 0.00000 0.04073 0.04699 -3.05535 Z22 -0.80393 0.00006 0.00000 -0.02730 -0.03166 -0.83559 X23 3.38132 0.00010 0.00000 0.01574 0.01709 3.39841 Y23 0.45108 0.00005 0.00000 0.02100 0.02635 0.47744 Z23 1.46617 -0.00009 0.00000 0.00253 -0.00040 1.46577 X24 1.73624 -0.00025 0.00000 0.00296 0.00305 1.73929 Y24 4.01755 -0.00033 0.00000 -0.03566 -0.02865 3.98890 Z24 -3.34442 -0.00010 0.00000 -0.03684 -0.03815 -3.38257 X25 0.77473 0.00026 0.00000 0.00798 0.00832 0.78304 Y25 3.74289 0.00031 0.00000 -0.02986 -0.02370 3.71918 Z25 -1.70651 0.00001 0.00000 -0.03337 -0.03467 -1.74118 X26 1.93381 -0.00011 0.00000 0.00680 0.00748 1.94129 Y26 2.69908 -0.00029 0.00000 -0.02621 -0.02032 2.67876 Z26 -0.52423 -0.00004 0.00000 -0.02748 -0.02934 -0.55357 X27 0.12515 -0.00003 0.00000 -0.00726 -0.00725 0.11790 Y27 6.18566 -0.00005 0.00000 -0.03187 -0.02631 6.15934 Z27 -0.54394 -0.00012 0.00000 -0.04036 -0.04058 -0.58452 X28 -1.14952 -0.00008 0.00000 -0.02287 -0.02321 -1.17273 Y28 7.23032 -0.00041 0.00000 -0.05022 -0.04441 7.18591 Z28 -1.78015 -0.00003 0.00000 -0.03945 -0.03910 -1.81924 X29 -0.82845 -0.00008 0.00000 0.00152 0.00181 -0.82664 Y29 5.83944 -0.00022 0.00000 -0.03669 -0.03205 5.80739 Z29 1.24734 -0.00015 0.00000 -0.03649 -0.03675 1.21059 X30 1.81055 -0.00027 0.00000 -0.01677 -0.01695 1.79360 Y30 7.32056 -0.00029 0.00000 -0.01583 -0.01009 7.31047 Z30 -0.18639 -0.00020 0.00000 -0.05053 -0.05049 -0.23688 Item Value Threshold Converged? Maximum Force 0.001200 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.104914 0.001800 NO RMS Displacement 0.031419 0.001200 NO Predicted change in Energy=-2.002315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534982 -0.887856 -0.060465 2 8 0 -1.588567 0.520302 -1.269374 3 1 0 -0.570287 1.257371 -1.129855 4 1 0 -1.535545 0.065264 -2.114622 5 6 0 -3.001459 -1.221709 -0.072200 6 1 0 -3.269026 -1.621681 -1.048960 7 1 0 -3.181211 -1.990252 0.685061 8 1 0 -3.617295 -0.350956 0.141093 9 6 0 2.334824 -0.732676 0.197024 10 7 0 -1.022784 -0.320082 1.065743 11 1 0 -0.010004 -0.163873 1.039404 12 6 0 -1.776576 0.695295 1.777635 13 1 0 -1.124494 1.139811 2.529691 14 1 0 -2.137516 1.487675 1.110068 15 1 0 -2.636072 0.262202 2.294863 16 8 0 -0.792883 -1.773493 -0.687391 17 1 0 0.213335 -1.648042 -0.538863 18 6 0 3.848551 -0.852009 0.242115 19 1 0 4.275112 -0.179231 0.985178 20 1 0 4.136382 -1.883280 0.452396 21 1 0 4.247850 -0.595628 -0.743764 22 8 0 1.716140 -1.616820 -0.442175 23 8 0 1.798362 0.252650 0.775651 24 1 0 0.920392 2.110834 -1.789979 25 7 0 0.414369 1.968106 -0.921392 26 1 0 1.027287 1.417541 -0.292936 27 6 0 0.062392 3.259384 -0.309317 28 1 0 -0.620581 3.802622 -0.962703 29 1 0 -0.437440 3.073139 0.640617 30 1 0 0.949133 3.868534 -0.125351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.856675 0.000000 3 H 2.583841 1.264765 0.000000 4 H 2.264509 0.961413 1.822803 0.000000 5 C 1.504045 2.542458 3.629748 2.824304 0.000000 6 H 2.126624 2.731413 3.946984 2.643176 1.088866 7 H 2.116874 3.557979 4.545096 3.843383 1.093807 8 H 2.159841 2.619970 3.672368 3.097607 1.087638 9 C 3.881466 4.371873 3.763053 4.578228 5.365403 10 N 1.361270 2.545413 2.741124 3.244401 2.454180 11 H 2.014801 2.879308 2.653213 3.511077 3.362066 12 C 2.437897 3.057815 3.197587 3.950278 2.932086 13 H 3.314941 3.877118 3.703139 4.784689 3.983667 14 H 2.715942 2.626575 2.743447 3.575507 3.079759 15 H 2.842991 3.723932 4.121471 4.549011 2.817531 16 O 1.314573 2.496661 3.071069 2.443269 2.358121 17 H 1.965543 2.912424 3.066718 2.911531 3.276344 18 C 5.392149 5.807761 5.085068 5.948453 6.867176 19 H 5.945814 6.321003 5.478602 6.590316 7.426526 20 H 5.780853 6.443349 5.875367 6.523585 7.187604 21 H 5.830389 5.965344 5.176593 5.980275 7.307219 22 O 3.353638 4.021522 3.736526 4.024915 4.748551 23 O 3.620914 3.965482 3.201705 4.416302 5.092235 24 H 4.244081 3.015907 1.840186 3.212690 5.425636 25 N 3.563381 2.495792 1.232131 2.974352 4.750150 26 H 3.454580 2.932773 1.810615 3.422762 4.821323 27 C 4.451194 3.339153 2.254245 4.001866 5.433562 28 H 4.863203 3.435792 2.551229 4.016456 5.630762 29 H 4.169603 3.389710 2.539534 4.224274 5.052526 30 H 5.366403 4.354235 3.183683 4.959404 6.443646 6 7 8 9 10 6 H 0.000000 7 H 1.774932 0.000000 8 H 1.775459 1.781392 0.000000 9 C 5.809126 5.678585 5.964609 0.000000 10 N 3.348392 2.755575 2.754526 3.492627 0.000000 11 H 4.136145 3.676653 3.722165 2.555653 1.025095 12 C 3.947838 3.221626 2.676034 4.630447 1.451200 13 H 5.003158 4.174929 3.760564 4.573230 2.069970 14 H 3.950925 3.655940 2.551318 5.075967 2.124283 15 H 3.889832 2.821734 2.444890 5.486394 2.110092 16 O 2.507003 2.763100 3.269143 3.412923 2.288828 17 H 3.519621 3.624643 4.101035 2.424900 2.422029 18 C 7.274557 7.135079 7.483322 1.519092 4.969025 19 H 7.945590 7.678972 7.939272 2.166149 5.300380 20 H 7.560594 7.322072 7.909768 2.152839 5.425567 21 H 7.592717 7.692689 7.918544 2.136242 5.579410 22 O 5.021961 5.039262 5.512544 1.254215 3.384827 23 O 5.702696 5.462138 5.486013 1.262327 2.893275 24 H 5.659682 6.306177 5.511810 3.746244 4.223794 25 N 5.144924 5.583680 4.770874 3.497603 3.354090 26 H 5.316648 5.502816 4.988798 2.563816 3.011335 27 C 5.955688 6.250474 5.174700 4.621350 3.985094 28 H 6.036950 6.544413 5.239358 5.536092 4.612272 29 H 5.737062 5.759182 4.699514 4.729319 3.469482 30 H 6.984868 7.214006 6.223131 4.816140 4.780342 11 12 13 14 15 11 H 0.000000 12 C 2.098554 0.000000 13 H 2.272143 1.090134 0.000000 14 H 2.694237 1.097174 1.778356 0.000000 15 H 2.941760 1.092625 1.763579 1.775973 0.000000 16 O 2.487087 3.624764 4.352806 3.959055 4.054040 17 H 2.177973 3.849303 4.356366 4.251846 4.449511 18 C 3.999706 6.032745 5.825077 6.485404 6.892429 19 H 4.285486 6.165687 5.768981 6.626913 7.048021 20 H 4.526970 6.585467 6.413349 7.152459 7.339204 21 H 4.636315 6.657149 6.526050 6.967764 7.573474 22 O 2.699205 4.740516 4.949768 5.186330 5.473925 23 O 1.874364 3.738995 3.522328 4.138630 4.687462 24 H 3.747711 4.690976 4.876883 4.260211 5.722920 25 N 2.927482 3.702031 3.868352 3.296933 4.749694 26 H 2.313433 3.559572 3.560129 3.462560 4.631600 27 C 3.680078 3.783084 3.736476 3.161203 4.800683 28 H 4.484899 4.301309 4.420555 3.457810 5.216178 29 H 3.289373 2.956389 2.788978 2.371569 3.933431 30 H 4.305450 4.595682 4.335332 4.089273 5.631764 16 17 18 19 20 16 O 0.000000 17 H 1.024828 0.000000 18 C 4.822450 3.802419 0.000000 19 H 5.569894 4.580190 1.089369 0.000000 20 H 5.060516 4.053176 1.091139 1.790778 0.000000 21 H 5.176826 4.174550 1.094134 1.778586 1.761043 22 O 2.525841 1.506236 2.366509 3.263791 2.593999 23 O 3.600041 2.802300 2.389186 2.522838 3.183242 24 H 4.386229 4.024223 4.634864 4.919353 5.596765 25 N 3.938499 3.641877 4.593517 4.811590 5.529362 26 H 3.694768 3.181320 3.660146 3.838180 4.595369 27 C 5.119012 4.915110 5.616283 5.589884 6.604892 28 H 5.585566 5.530352 6.564322 6.604332 7.547231 29 H 5.037836 4.909606 5.825402 5.736269 6.746952 30 H 5.931524 5.580771 5.552043 5.355353 6.601190 21 22 23 24 25 21 H 0.000000 22 O 2.746515 0.000000 23 O 3.004695 2.232662 0.000000 24 H 4.414915 4.042919 3.287269 0.000000 25 N 4.615177 3.843950 2.781758 1.015319 0.000000 26 H 3.824673 3.115147 1.758809 1.653244 1.036217 27 C 5.706831 5.150719 3.637471 2.060993 1.471708 28 H 6.564614 5.924658 4.634163 2.433337 2.106723 29 H 6.109689 5.273146 3.601694 2.945766 2.094409 30 H 5.585043 5.547773 3.821991 2.421017 2.128681 26 27 28 29 30 26 H 0.000000 27 C 2.079345 0.000000 28 H 2.975343 1.090172 0.000000 29 H 2.399573 1.089447 1.770967 0.000000 30 H 2.457958 1.091429 1.780311 1.772553 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471645 -1.022356 -0.092116 2 8 0 -1.637283 0.423184 -1.245468 3 1 0 -0.677614 1.229908 -1.078550 4 1 0 -1.553109 0.006466 -2.107777 5 6 0 -2.908434 -1.466487 -0.115242 6 1 0 -3.148639 -1.847742 -1.106492 7 1 0 -3.026030 -2.275147 0.611843 8 1 0 -3.588008 -0.654168 0.132295 9 6 0 2.376066 -0.582246 0.167125 10 7 0 -0.999719 -0.461003 1.054717 11 1 0 -0.001910 -0.227032 1.033389 12 6 0 -1.825874 0.465645 1.806231 13 1 0 -1.206575 0.929304 2.574268 14 1 0 -2.248852 1.253317 1.170264 15 1 0 -2.647768 -0.051429 2.307183 16 8 0 -0.666700 -1.823910 -0.753685 17 1 0 0.327611 -1.627831 -0.601463 18 6 0 3.894653 -0.587318 0.205964 19 1 0 4.271651 0.086895 0.974101 20 1 0 4.261115 -1.600948 0.375804 21 1 0 4.269288 -0.263364 -0.769654 22 8 0 1.824037 -1.485725 -0.505219 23 8 0 1.768362 0.336194 0.784080 24 1 0 0.740996 2.219510 -1.706658 25 7 0 0.250814 2.005168 -0.843726 26 1 0 0.906438 1.479171 -0.237732 27 6 0 -0.196137 3.241233 -0.181681 28 1 0 -0.921154 3.755544 -0.812797 29 1 0 -0.676503 2.980868 0.760844 30 1 0 0.642309 3.908750 0.024830 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9474247 0.6053785 0.4661261 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 835.6797316551 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 835.6586022492 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= 1.87D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003910 -0.001699 -0.000653 Ang= -0.49 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-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= 13880403. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 6.35D-15 for 2139 1554. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 3.84D-15 for 2145 360. Error on total polarization charges = 0.00568 SCF Done: E(RwB97XD) = -649.902613259 A.U. after 15 cycles NFock= 15 Conv=0.53D-10 -V/T= 2.0035 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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.85D+01 1.64D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 4.46D+00 4.05D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 8.92D-02 3.46D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 5.49D-04 3.00D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.49D-06 1.66D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.73D-08 1.33D-05. 83 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 8.77D-11 1.16D-06. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 4.10D-13 6.51D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.97D-15 5.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 642 with 93 vectors. Isotropic polarizability for W= 0.000000 119.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24613 -19.21517 -19.19063 -19.18965 -14.47150 Alpha occ. eigenvalues -- -14.43163 -10.42366 -10.37607 -10.32627 -10.31059 Alpha occ. eigenvalues -- -10.27995 -10.26266 -1.17280 -1.14063 -1.07144 Alpha occ. eigenvalues -- -1.04793 -1.03227 -1.01951 -0.85062 -0.81266 Alpha occ. eigenvalues -- -0.79831 -0.79398 -0.69342 -0.65230 -0.63670 Alpha occ. eigenvalues -- -0.62246 -0.59517 -0.57721 -0.57341 -0.56078 Alpha occ. eigenvalues -- -0.52940 -0.52441 -0.52155 -0.51852 -0.51116 Alpha occ. eigenvalues -- -0.50584 -0.48585 -0.48234 -0.48044 -0.46729 Alpha occ. eigenvalues -- -0.46586 -0.46269 -0.44122 -0.43430 -0.36997 Alpha occ. eigenvalues -- -0.36486 -0.34627 -0.33753 -0.33047 -0.32395 Alpha virt. eigenvalues -- 0.10163 0.11544 0.12090 0.13254 0.13821 Alpha virt. eigenvalues -- 0.15145 0.16819 0.17079 0.17777 0.18546 Alpha virt. eigenvalues -- 0.19868 0.20745 0.21110 0.21275 0.21972 Alpha virt. eigenvalues -- 0.22918 0.23749 0.24354 0.26664 0.27223 Alpha virt. eigenvalues -- 0.28834 0.30606 0.31430 0.33907 0.35455 Alpha virt. eigenvalues -- 0.36475 0.37882 0.38071 0.39291 0.39827 Alpha virt. eigenvalues -- 0.40709 0.40862 0.42082 0.42194 0.43395 Alpha virt. eigenvalues -- 0.45584 0.46865 0.48248 0.49474 0.51172 Alpha virt. eigenvalues -- 0.51506 0.52255 0.54692 0.55975 0.57300 Alpha virt. eigenvalues -- 0.58269 0.59516 0.59937 0.62122 0.62933 Alpha virt. eigenvalues -- 0.63810 0.64629 0.65473 0.66039 0.66871 Alpha virt. eigenvalues -- 0.67321 0.67890 0.68054 0.68728 0.69768 Alpha virt. eigenvalues -- 0.70000 0.70991 0.72485 0.75461 0.76463 Alpha virt. eigenvalues -- 0.77714 0.78209 0.79451 0.83479 0.84184 Alpha virt. eigenvalues -- 0.86563 0.86623 0.88091 0.88858 0.91631 Alpha virt. eigenvalues -- 0.93807 0.95550 0.98040 1.01548 1.02688 Alpha virt. eigenvalues -- 1.04080 1.06594 1.07888 1.10112 1.12545 Alpha virt. eigenvalues -- 1.13006 1.14807 1.18196 1.21333 1.22183 Alpha virt. eigenvalues -- 1.23122 1.25219 1.27636 1.28837 1.31616 Alpha virt. eigenvalues -- 1.33441 1.34558 1.37848 1.39696 1.43924 Alpha virt. eigenvalues -- 1.44778 1.45716 1.47824 1.49506 1.50608 Alpha virt. eigenvalues -- 1.50850 1.52140 1.52870 1.53845 1.55264 Alpha virt. eigenvalues -- 1.55384 1.57580 1.57936 1.58380 1.59612 Alpha virt. eigenvalues -- 1.60109 1.60341 1.61177 1.61648 1.62881 Alpha virt. eigenvalues -- 1.63908 1.65063 1.66658 1.67058 1.67544 Alpha virt. eigenvalues -- 1.69143 1.71467 1.73375 1.74613 1.76148 Alpha virt. eigenvalues -- 1.77399 1.79919 1.81902 1.82917 1.84274 Alpha virt. eigenvalues -- 1.87243 1.87476 1.89927 1.90677 1.91800 Alpha virt. eigenvalues -- 1.92863 1.93647 1.94794 1.96182 1.97539 Alpha virt. eigenvalues -- 1.99761 2.00910 2.02762 2.05481 2.08025 Alpha virt. eigenvalues -- 2.09945 2.13550 2.14827 2.15724 2.17301 Alpha virt. eigenvalues -- 2.20119 2.22073 2.23534 2.24356 2.25799 Alpha virt. eigenvalues -- 2.27704 2.30694 2.33807 2.38842 2.40339 Alpha virt. eigenvalues -- 2.42326 2.44262 2.45633 2.47185 2.48025 Alpha virt. eigenvalues -- 2.48392 2.49996 2.51245 2.53391 2.54352 Alpha virt. eigenvalues -- 2.54855 2.56264 2.56778 2.57150 2.59174 Alpha virt. eigenvalues -- 2.60580 2.61857 2.63444 2.64018 2.65176 Alpha virt. eigenvalues -- 2.65406 2.66396 2.68274 2.69516 2.71679 Alpha virt. eigenvalues -- 2.72924 2.73494 2.75295 2.78404 2.79440 Alpha virt. eigenvalues -- 2.81780 2.84986 2.86525 2.87202 2.90793 Alpha virt. eigenvalues -- 2.93052 2.95221 2.98009 2.99068 3.00760 Alpha virt. eigenvalues -- 3.03567 3.04241 3.05507 3.11463 3.14972 Alpha virt. eigenvalues -- 3.15928 3.16347 3.20554 3.20679 3.23931 Alpha virt. eigenvalues -- 3.26410 3.26904 3.29143 3.35708 3.39106 Alpha virt. eigenvalues -- 3.39692 3.43229 3.45593 3.48673 3.49543 Alpha virt. eigenvalues -- 3.56429 3.62642 3.64786 3.72784 3.74311 Alpha virt. eigenvalues -- 3.84190 3.87346 3.88030 3.88892 3.89083 Alpha virt. eigenvalues -- 3.89263 3.91137 3.95294 3.95795 3.98793 Alpha virt. eigenvalues -- 4.02848 4.11131 4.14626 4.24934 4.28739 Alpha virt. eigenvalues -- 4.63848 4.80159 4.90379 4.95333 4.98211 Alpha virt. eigenvalues -- 5.03036 5.05793 5.11202 5.15080 5.20125 Alpha virt. eigenvalues -- 5.25528 5.46146 5.50370 5.69197 5.77672 Alpha virt. eigenvalues -- 5.93326 6.00607 23.84995 23.93161 23.99467 Alpha virt. eigenvalues -- 24.02809 24.06528 24.07119 35.66400 35.73580 Alpha virt. eigenvalues -- 50.05409 50.08635 50.11384 50.16297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.699598 0.091383 -0.007251 -0.010926 0.340645 -0.023624 2 O 0.091383 8.277728 0.171420 0.295285 -0.042694 0.000863 3 H -0.007251 0.171420 0.341835 -0.014391 0.002842 -0.000245 4 H -0.010926 0.295285 -0.014391 0.441032 -0.002267 0.001051 5 C 0.340645 -0.042694 0.002842 -0.002267 4.919366 0.394625 6 H -0.023624 0.000863 -0.000245 0.001051 0.394625 0.518045 7 H -0.040835 0.004712 -0.000282 -0.000250 0.395226 -0.015819 8 H -0.021983 0.001226 0.000007 -0.000175 0.396911 -0.019435 9 C 0.004540 -0.000406 0.001142 -0.000004 0.000091 -0.000004 10 N 0.384687 -0.054047 0.001728 0.004361 -0.073571 0.005548 11 H -0.032168 0.003484 0.000605 -0.000418 0.004112 -0.000125 12 C -0.056142 -0.003513 -0.000879 0.000109 -0.006360 0.000075 13 H 0.005882 -0.000077 -0.000106 0.000028 0.000138 0.000006 14 H -0.013830 0.014138 -0.002596 -0.000599 -0.003955 0.000221 15 H -0.005463 -0.000683 0.000173 0.000001 0.003802 -0.000041 16 O 0.387866 -0.050553 0.003546 0.008947 -0.058200 0.003768 17 H -0.035950 0.006205 0.000470 0.000027 0.002696 0.000150 18 C 0.000086 -0.000002 0.000059 -0.000001 0.000001 0.000000 19 H -0.000007 0.000000 -0.000007 0.000000 -0.000000 -0.000000 20 H -0.000006 -0.000000 -0.000003 0.000000 -0.000000 -0.000000 21 H -0.000009 0.000000 -0.000006 0.000000 -0.000000 -0.000000 22 O 0.001397 -0.000089 0.000470 0.000018 -0.000005 0.000013 23 O 0.001909 -0.000061 -0.000125 -0.000066 0.000018 0.000005 24 H -0.000012 0.002853 -0.007510 -0.000133 0.000002 -0.000001 25 N 0.000456 -0.109134 0.194348 0.007514 -0.000045 0.000032 26 H 0.001784 0.002040 -0.011608 0.000126 0.000030 -0.000008 27 C 0.000046 0.004692 -0.019238 -0.000314 -0.000008 -0.000000 28 H 0.000015 0.001597 -0.003880 0.000093 0.000003 -0.000001 29 H 0.000218 0.000155 -0.003336 -0.000001 0.000010 -0.000001 30 H -0.000026 -0.000228 0.003273 0.000000 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.040835 -0.021983 0.004540 0.384687 -0.032168 -0.056142 2 O 0.004712 0.001226 -0.000406 -0.054047 0.003484 -0.003513 3 H -0.000282 0.000007 0.001142 0.001728 0.000605 -0.000879 4 H -0.000250 -0.000175 -0.000004 0.004361 -0.000418 0.000109 5 C 0.395226 0.396911 0.000091 -0.073571 0.004112 -0.006360 6 H -0.015819 -0.019435 -0.000004 0.005548 -0.000125 0.000075 7 H 0.531740 -0.021407 -0.000003 0.002540 0.000031 -0.000974 8 H -0.021407 0.526076 0.000000 -0.002953 -0.000197 0.002011 9 C -0.000003 0.000000 4.529500 -0.001354 -0.006717 0.000314 10 N 0.002540 -0.002953 -0.001354 6.666931 0.341092 0.295909 11 H 0.000031 -0.000197 -0.006717 0.341092 0.420790 -0.032169 12 C -0.000974 0.002011 0.000314 0.295909 -0.032169 4.820676 13 H -0.000084 0.000519 0.000025 -0.020341 -0.010682 0.405815 14 H 0.000763 -0.000592 -0.000002 -0.046517 0.003788 0.405285 15 H -0.000163 -0.001911 -0.000009 -0.035117 0.002563 0.413462 16 O 0.000603 0.003462 0.001715 -0.057670 -0.004421 0.003163 17 H -0.000361 -0.000162 -0.014826 -0.000908 0.006452 -0.000490 18 C -0.000000 0.000000 0.333445 -0.000245 0.003017 0.000002 19 H -0.000000 -0.000000 -0.036489 0.000023 -0.000131 -0.000002 20 H 0.000000 -0.000000 -0.031380 0.000032 -0.000443 0.000000 21 H -0.000000 -0.000000 -0.021813 0.000004 0.000004 -0.000000 22 O 0.000009 0.000012 0.486205 0.000435 -0.000227 0.000033 23 O -0.000000 0.000003 0.455725 -0.029090 0.068098 -0.000388 24 H -0.000001 -0.000000 0.000383 0.000017 0.000085 0.000004 25 N 0.000030 -0.000022 0.001772 -0.000188 0.000168 0.000546 26 H -0.000004 -0.000011 -0.012167 0.002490 -0.004286 -0.000475 27 C -0.000001 0.000015 0.000163 -0.000329 -0.000141 -0.001154 28 H -0.000001 0.000013 -0.000016 0.000072 -0.000054 -0.000106 29 H -0.000003 -0.000024 -0.000010 -0.000050 0.000209 0.001503 30 H 0.000000 0.000001 0.000042 -0.000019 -0.000024 0.000063 13 14 15 16 17 18 1 C 0.005882 -0.013830 -0.005463 0.387866 -0.035950 0.000086 2 O -0.000077 0.014138 -0.000683 -0.050553 0.006205 -0.000002 3 H -0.000106 -0.002596 0.000173 0.003546 0.000470 0.000059 4 H 0.000028 -0.000599 0.000001 0.008947 0.000027 -0.000001 5 C 0.000138 -0.003955 0.003802 -0.058200 0.002696 0.000001 6 H 0.000006 0.000221 -0.000041 0.003768 0.000150 0.000000 7 H -0.000084 0.000763 -0.000163 0.000603 -0.000361 -0.000000 8 H 0.000519 -0.000592 -0.001911 0.003462 -0.000162 0.000000 9 C 0.000025 -0.000002 -0.000009 0.001715 -0.014826 0.333445 10 N -0.020341 -0.046517 -0.035117 -0.057670 -0.000908 -0.000245 11 H -0.010682 0.003788 0.002563 -0.004421 0.006452 0.003017 12 C 0.405815 0.405285 0.413462 0.003163 -0.000490 0.000002 13 H 0.524975 -0.028166 -0.020612 -0.000172 0.000006 -0.000002 14 H -0.028166 0.587191 -0.040084 0.000066 0.000047 -0.000002 15 H -0.020612 -0.040084 0.542795 0.000004 -0.000060 -0.000000 16 O -0.000172 0.000066 0.000004 7.882294 0.295830 -0.000123 17 H 0.000006 0.000047 -0.000060 0.295830 0.333146 0.002370 18 C -0.000002 -0.000002 -0.000000 -0.000123 0.002370 4.998940 19 H 0.000002 0.000000 0.000000 0.000013 -0.000221 0.386002 20 H -0.000001 0.000000 0.000000 0.000011 0.000038 0.391259 21 H 0.000000 0.000000 0.000000 0.000009 -0.000086 0.388473 22 O 0.000008 -0.000010 -0.000001 -0.046927 0.106104 -0.088659 23 O 0.000931 -0.000190 -0.000082 -0.000276 0.001673 -0.084575 24 H -0.000003 -0.000056 0.000001 -0.000047 0.000093 0.000047 25 N 0.000031 0.000618 0.000014 -0.000435 -0.000012 -0.000344 26 H 0.000061 -0.000586 0.000071 -0.000035 0.000163 0.000389 27 C -0.000092 0.000516 0.000074 0.000004 -0.000008 0.000021 28 H 0.000018 0.000067 -0.000005 0.000004 -0.000008 -0.000001 29 H 0.000942 -0.001036 0.000141 -0.000010 0.000030 0.000009 30 H -0.000014 0.000237 -0.000005 0.000000 -0.000008 -0.000005 19 20 21 22 23 24 1 C -0.000007 -0.000006 -0.000009 0.001397 0.001909 -0.000012 2 O 0.000000 -0.000000 0.000000 -0.000089 -0.000061 0.002853 3 H -0.000007 -0.000003 -0.000006 0.000470 -0.000125 -0.007510 4 H 0.000000 0.000000 0.000000 0.000018 -0.000066 -0.000133 5 C -0.000000 -0.000000 -0.000000 -0.000005 0.000018 0.000002 6 H -0.000000 -0.000000 -0.000000 0.000013 0.000005 -0.000001 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000000 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000012 0.000003 -0.000000 9 C -0.036489 -0.031380 -0.021813 0.486205 0.455725 0.000383 10 N 0.000023 0.000032 0.000004 0.000435 -0.029090 0.000017 11 H -0.000131 -0.000443 0.000004 -0.000227 0.068098 0.000085 12 C -0.000002 0.000000 -0.000000 0.000033 -0.000388 0.000004 13 H 0.000002 -0.000001 0.000000 0.000008 0.000931 -0.000003 14 H 0.000000 0.000000 0.000000 -0.000010 -0.000190 -0.000056 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000082 0.000001 16 O 0.000013 0.000011 0.000009 -0.046927 -0.000276 -0.000047 17 H -0.000221 0.000038 -0.000086 0.106104 0.001673 0.000093 18 C 0.386002 0.391259 0.388473 -0.088659 -0.084575 0.000047 19 H 0.548891 -0.019886 -0.019062 0.004905 0.011465 -0.000017 20 H -0.019886 0.535021 -0.019058 0.006659 0.003145 -0.000002 21 H -0.019062 -0.019058 0.539592 0.001890 0.000542 0.000014 22 O 0.004905 0.006659 0.001890 8.126997 -0.095619 -0.000051 23 O 0.011465 0.003145 0.000542 -0.095619 8.170476 0.000251 24 H -0.000017 -0.000002 0.000014 -0.000051 0.000251 0.438855 25 N -0.000005 -0.000007 0.000165 0.000247 -0.033208 0.360843 26 H 0.000293 0.000175 -0.000763 0.000580 0.068339 -0.018109 27 C -0.000003 -0.000001 -0.000004 0.000004 0.000782 -0.029563 28 H 0.000000 -0.000000 0.000001 0.000000 -0.000069 -0.004817 29 H -0.000003 -0.000000 -0.000001 -0.000003 0.000576 0.006875 30 H 0.000006 0.000000 0.000001 0.000001 0.000158 -0.005553 25 26 27 28 29 30 1 C 0.000456 0.001784 0.000046 0.000015 0.000218 -0.000026 2 O -0.109134 0.002040 0.004692 0.001597 0.000155 -0.000228 3 H 0.194348 -0.011608 -0.019238 -0.003880 -0.003336 0.003273 4 H 0.007514 0.000126 -0.000314 0.000093 -0.000001 0.000000 5 C -0.000045 0.000030 -0.000008 0.000003 0.000010 -0.000000 6 H 0.000032 -0.000008 -0.000000 -0.000001 -0.000001 0.000000 7 H 0.000030 -0.000004 -0.000001 -0.000001 -0.000003 0.000000 8 H -0.000022 -0.000011 0.000015 0.000013 -0.000024 0.000001 9 C 0.001772 -0.012167 0.000163 -0.000016 -0.000010 0.000042 10 N -0.000188 0.002490 -0.000329 0.000072 -0.000050 -0.000019 11 H 0.000168 -0.004286 -0.000141 -0.000054 0.000209 -0.000024 12 C 0.000546 -0.000475 -0.001154 -0.000106 0.001503 0.000063 13 H 0.000031 0.000061 -0.000092 0.000018 0.000942 -0.000014 14 H 0.000618 -0.000586 0.000516 0.000067 -0.001036 0.000237 15 H 0.000014 0.000071 0.000074 -0.000005 0.000141 -0.000005 16 O -0.000435 -0.000035 0.000004 0.000004 -0.000010 0.000000 17 H -0.000012 0.000163 -0.000008 -0.000008 0.000030 -0.000008 18 C -0.000344 0.000389 0.000021 -0.000001 0.000009 -0.000005 19 H -0.000005 0.000293 -0.000003 0.000000 -0.000003 0.000006 20 H -0.000007 0.000175 -0.000001 -0.000000 -0.000000 0.000000 21 H 0.000165 -0.000763 -0.000004 0.000001 -0.000001 0.000001 22 O 0.000247 0.000580 0.000004 0.000000 -0.000003 0.000001 23 O -0.033208 0.068339 0.000782 -0.000069 0.000576 0.000158 24 H 0.360843 -0.018109 -0.029563 -0.004817 0.006875 -0.005553 25 N 6.555536 0.318992 0.267747 -0.027478 -0.030938 -0.024323 26 H 0.318992 0.410459 -0.031907 0.006493 -0.005649 -0.005928 27 C 0.267747 -0.031907 4.807627 0.409739 0.409788 0.411754 28 H -0.027478 0.006493 0.409739 0.521971 -0.022954 -0.025116 29 H -0.030938 -0.005649 0.409788 -0.022954 0.520027 -0.025386 30 H -0.024323 -0.005928 0.411754 -0.025116 -0.025386 0.526966 Mulliken charges: 1 1 C 0.327718 2 O -0.616293 3 H 0.349545 4 H 0.270956 5 C -0.273413 6 H 0.134901 7 H 0.144535 8 H 0.138617 9 C 0.310139 10 N -0.383471 11 H 0.237704 12 C -0.246317 13 H 0.140965 14 H 0.125284 15 H 0.141137 16 O -0.372438 17 H 0.297603 18 C -0.330161 19 H 0.124233 20 H 0.134447 21 H 0.130105 22 O -0.504397 23 O -0.540346 24 H 0.255552 25 N -0.482920 26 H 0.279050 27 C -0.230208 28 H 0.144418 29 H 0.148923 30 H 0.144133 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.327718 2 O -0.345337 5 C 0.144640 9 C 0.310139 10 N -0.145767 12 C 0.161069 16 O -0.074836 18 C 0.058624 22 O -0.504397 23 O -0.540346 25 N 0.401227 27 C 0.207266 APT charges: 1 1 C 1.724251 2 O -1.261792 3 H 0.816004 4 H 0.248522 5 C -0.074424 6 H 0.026878 7 H 0.001639 8 H 0.023229 9 C 1.418702 10 N -0.957746 11 H 0.398381 12 C 0.370591 13 H 0.012596 14 H -0.038009 15 H -0.024728 16 O -1.148598 17 H 0.779209 18 C -0.098726 19 H -0.005527 20 H 0.006683 21 H 0.005938 22 O -1.166048 23 O -1.235827 24 H 0.182468 25 N -0.718805 26 H 0.421293 27 C 0.295379 28 H -0.000608 29 H 0.017565 30 H -0.018489 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.724251 2 O -1.013270 5 C -0.022678 9 C 1.418702 10 N -0.559365 12 C 0.320450 16 O -0.369389 18 C -0.091632 22 O -1.166048 23 O -1.235827 25 N 0.700960 27 C 0.293847 Electronic spatial extent (au): = 2699.7274 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5128 Y= 6.0191 Z= -1.1408 Tot= 6.6216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.2837 YY= -69.9578 ZZ= -70.3875 XY= 5.1070 XZ= -4.2859 YZ= -5.6910 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0740 YY= 1.2519 ZZ= 0.8221 XY= 5.1070 XZ= -4.2859 YZ= -5.6910 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7504 YYY= 50.3034 ZZZ= -21.7965 XYY= -4.9662 XXY= -6.6786 XXZ= 0.6740 XZZ= -7.6892 YZZ= 10.3499 YYZ= -4.5525 XYZ= -11.7548 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1891.1417 YYYY= -1013.0172 ZZZZ= -395.3454 XXXY= 20.9168 XXXZ= -10.5426 YYYX= 12.9788 YYYZ= -39.3436 ZZZX= 8.0598 ZZZY= -6.6639 XXYY= -502.8302 XXZZ= -387.4918 YYZZ= -246.3819 XXYZ= -10.1014 YYXZ= 1.6338 ZZXY= 8.7607 N-N= 8.356586022492D+02 E-N=-3.195651888909D+03 KE= 6.476580892877D+02 Exact polarizability: 129.390 2.838 119.892 -0.560 5.746 108.413 Approx polarizability: 109.613 0.380 112.377 0.820 8.074 107.054 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027976 -0.000245607 0.000334781 2 8 0.000383860 0.000223926 -0.001137272 3 1 -0.000388197 -0.000561744 -0.000257634 4 1 -0.000149657 0.000934847 0.001062555 5 6 -0.000041363 -0.000004517 -0.000026858 6 1 0.000087645 0.000207435 0.000072097 7 1 -0.000060915 0.000132602 -0.000199673 8 1 0.000134861 -0.000006348 -0.000033948 9 6 0.000011059 -0.000045379 -0.000068112 10 7 -0.000132339 0.000186916 0.000087090 11 1 0.000020410 -0.000027479 0.000075027 12 6 0.000018201 -0.000108648 -0.000053403 13 1 0.000022945 -0.000102644 0.000036817 14 1 0.000110404 -0.000256201 0.000231388 15 1 0.000127871 -0.000052289 -0.000008121 16 8 -0.000055940 0.000248581 0.000052438 17 1 0.000062452 0.000067301 -0.000020475 18 6 -0.000011765 0.000026940 -0.000021774 19 1 -0.000094892 -0.000117033 -0.000006382 20 1 -0.000021980 0.000094189 -0.000000725 21 1 0.000012481 -0.000055164 0.000285540 22 8 0.000252768 0.000265641 0.000132280 23 8 0.000085858 0.000017986 -0.000080313 24 1 -0.000143702 -0.000199954 -0.000065798 25 7 0.000052226 0.000108229 -0.000011497 26 1 -0.000050104 -0.000157447 -0.000030895 27 6 -0.000019658 0.000000977 -0.000091148 28 1 -0.000024364 -0.000264971 -0.000011033 29 1 -0.000036402 -0.000128496 -0.000106057 30 1 -0.000179740 -0.000181647 -0.000138895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137272 RMS 0.000242084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07843 0.00005 0.00025 0.00028 0.00077 Eigenvalues --- 0.00088 0.00104 0.00144 0.00161 0.00203 Eigenvalues --- 0.00272 0.00296 0.00420 0.00553 0.00752 Eigenvalues --- 0.00898 0.01177 0.01398 0.01557 0.01695 Eigenvalues --- 0.02328 0.02702 0.03140 0.03428 0.03851 Eigenvalues --- 0.04298 0.04488 0.04798 0.05031 0.05312 Eigenvalues --- 0.05655 0.06493 0.07143 0.07947 0.08154 Eigenvalues --- 0.08309 0.08907 0.09524 0.09568 0.09671 Eigenvalues --- 0.09965 0.10312 0.10456 0.10654 0.11377 Eigenvalues --- 0.11924 0.12650 0.13490 0.14457 0.15371 Eigenvalues --- 0.15667 0.17423 0.17770 0.19373 0.21505 Eigenvalues --- 0.23103 0.23772 0.24156 0.29308 0.32590 Eigenvalues --- 0.39615 0.40804 0.43977 0.52820 0.62408 Eigenvalues --- 0.63927 0.65417 0.72413 0.77077 0.78032 Eigenvalues --- 0.80910 0.82909 0.84074 0.85574 0.86141 Eigenvalues --- 0.87034 0.89952 0.93887 1.05534 1.07364 Eigenvalues --- 1.09009 1.10933 1.15684 1.38224 Eigenvectors required to have negative eigenvalues: X3 Y2 Y3 Z1 Y1 1 0.54282 -0.39706 0.37753 -0.31937 0.31602 Z2 Z3 Y4 X17 Z4 1 0.24481 0.19380 -0.12462 -0.09517 0.08584 RFO step: Lambda0=1.361217617D-05 Lambda=-3.56131161D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 B after Tr= 0.001113 0.005402 -0.003224 Rot= 1.000000 -0.000240 -0.000104 -0.000130 Ang= -0.03 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.90070 0.00003 0.00000 0.00091 0.00243 -2.89827 Y1 -1.67780 -0.00025 0.00000 0.01689 0.02160 -1.65620 Z1 -0.11426 0.00033 0.00000 -0.00955 -0.01296 -0.12723 X2 -3.00196 0.00038 0.00000 -0.04402 -0.04367 -3.04562 Y2 0.98323 0.00022 0.00000 0.03656 0.04232 1.02555 Z2 -2.39877 -0.00114 0.00000 0.01989 0.01779 -2.38098 X3 -1.07769 -0.00039 0.00000 -0.00905 -0.00900 -1.08668 Y3 2.37609 -0.00056 0.00000 -0.00283 0.00333 2.37941 Z3 -2.13512 -0.00026 0.00000 -0.01663 -0.01848 -2.15360 X4 -2.90176 -0.00015 0.00000 -0.10482 -0.10459 -3.00635 Y4 0.12333 0.00093 0.00000 0.05865 0.06519 0.18852 Z4 -3.99606 0.00106 0.00000 0.00548 0.00297 -3.99308 X5 -5.67194 -0.00004 0.00000 0.00488 0.00657 -5.66537 Y5 -2.30869 -0.00000 0.00000 -0.00122 0.00278 -2.30592 Z5 -0.13644 -0.00003 0.00000 0.00780 0.00465 -0.13179 X6 -6.17756 0.00009 0.00000 -0.00625 -0.00476 -6.18233 Y6 -3.06453 0.00021 0.00000 0.01834 0.02309 -3.04144 Z6 -1.98225 0.00007 0.00000 0.00298 -0.00041 -1.98266 X7 -6.01162 -0.00006 0.00000 0.02417 0.02653 -5.98508 Y7 -3.76103 0.00013 0.00000 -0.01991 -0.01668 -3.77771 Z7 1.29458 -0.00020 0.00000 -0.00712 -0.01091 1.28367 X8 -6.83570 0.00013 0.00000 -0.00043 0.00092 -6.83478 Y8 -0.66321 -0.00001 0.00000 -0.01208 -0.00860 -0.67181 Z8 0.26663 -0.00003 0.00000 0.03615 0.03403 0.30066 X9 4.41218 0.00001 0.00000 0.00872 0.01027 4.42245 Y9 -1.38456 -0.00005 0.00000 0.01659 0.02296 -1.36160 Z9 0.37232 -0.00007 0.00000 0.00265 -0.00215 0.37017 X10 -1.93278 -0.00013 0.00000 0.01231 0.01400 -1.91879 Y10 -0.60487 0.00019 0.00000 0.00104 0.00498 -0.59989 Z10 2.01396 0.00009 0.00000 -0.00706 -0.01017 2.00379 X11 -0.01890 0.00002 0.00000 0.01047 0.01207 -0.00683 Y11 -0.30967 -0.00003 0.00000 0.00900 0.01346 -0.29622 Z11 1.96419 0.00008 0.00000 -0.01291 -0.01628 1.94791 X12 -3.35724 0.00002 0.00000 0.01230 0.01378 -3.34346 Y12 1.31392 -0.00011 0.00000 -0.02954 -0.02663 1.28729 Z12 3.35924 -0.00005 0.00000 0.03531 0.03340 3.39265 X13 -2.12499 0.00002 0.00000 0.01969 0.02126 -2.10372 Y13 2.15393 -0.00010 0.00000 -0.04563 -0.04308 2.11085 Z13 4.78042 0.00004 0.00000 0.03831 0.03653 4.81696 X14 -4.03932 0.00011 0.00000 -0.00654 -0.00570 -4.04502 Y14 2.81130 -0.00026 0.00000 -0.01353 -0.01021 2.80108 Z14 2.09772 0.00023 0.00000 0.06533 0.06430 2.16202 X15 -4.98145 0.00013 0.00000 0.02578 0.02769 -4.95376 Y15 0.49549 -0.00005 0.00000 -0.05517 -0.05316 0.44233 Z15 4.33666 -0.00001 0.00000 0.03604 0.03406 4.37072 X16 -1.49833 -0.00006 0.00000 0.00367 0.00537 -1.49297 Y16 -3.35142 0.00025 0.00000 0.03859 0.04425 -3.30717 Z16 -1.29898 0.00005 0.00000 -0.03819 -0.04269 -1.34167 X17 0.40314 0.00006 0.00000 0.00214 0.00382 0.40697 Y17 -3.11435 0.00007 0.00000 0.04294 0.04895 -3.06539 Z17 -1.01830 -0.00002 0.00000 -0.04159 -0.04637 -1.06467 X18 7.27271 -0.00001 0.00000 0.00367 0.00532 7.27803 Y18 -1.61006 0.00003 0.00000 -0.02259 -0.01554 -1.62561 Z18 0.45753 -0.00002 0.00000 0.05685 0.05133 0.50886 X19 8.07879 -0.00009 0.00000 -0.00869 -0.00707 8.07172 Y19 -0.33870 -0.00012 0.00000 -0.05119 -0.04463 -0.38333 Z19 1.86172 -0.00001 0.00000 0.08956 0.08447 1.94618 X20 7.81663 -0.00002 0.00000 -0.02934 -0.02711 7.78952 Y20 -3.55888 0.00009 0.00000 -0.03465 -0.02766 -3.58654 Z20 0.85490 -0.00000 0.00000 0.04191 0.03533 0.89024 X21 8.02727 0.00001 0.00000 0.04776 0.04889 8.07616 Y21 -1.12557 -0.00006 0.00000 -0.00711 0.00102 -1.12455 Z21 -1.40551 0.00029 0.00000 0.07907 0.07362 -1.33189 X22 3.24303 0.00025 0.00000 0.00811 0.00983 3.25286 Y22 -3.05535 0.00027 0.00000 0.04304 0.04970 -3.00565 Z22 -0.83559 0.00013 0.00000 -0.03282 -0.03817 -0.87376 X23 3.39841 0.00009 0.00000 0.01357 0.01486 3.41327 Y23 0.47744 0.00002 0.00000 0.02251 0.02809 0.50553 Z23 1.46577 -0.00008 0.00000 -0.00236 -0.00606 1.45971 X24 1.73929 -0.00014 0.00000 -0.00386 -0.00449 1.73480 Y24 3.98890 -0.00020 0.00000 -0.02935 -0.02186 3.96704 Z24 -3.38257 -0.00007 0.00000 -0.03831 -0.03999 -3.42256 X25 0.78304 0.00005 0.00000 0.00187 0.00165 0.78470 Y25 3.71918 0.00011 0.00000 -0.02297 -0.01651 3.70267 Z25 -1.74118 -0.00001 0.00000 -0.03424 -0.03585 -1.77703 X26 1.94129 -0.00005 0.00000 0.00172 0.00202 1.94331 Y26 2.67876 -0.00016 0.00000 -0.02061 -0.01442 2.66434 Z26 -0.55357 -0.00003 0.00000 -0.03088 -0.03324 -0.58681 X27 0.11790 -0.00002 0.00000 -0.00273 -0.00334 0.11456 Y27 6.15934 0.00000 0.00000 -0.02284 -0.01711 6.14223 Z27 -0.58452 -0.00009 0.00000 -0.03885 -0.03915 -0.62367 X28 -1.17273 -0.00002 0.00000 -0.01233 -0.01346 -1.18619 Y28 7.18591 -0.00026 0.00000 -0.03308 -0.02709 7.15882 Z28 -1.81924 -0.00001 0.00000 -0.03709 -0.03663 -1.85588 X29 -0.82664 -0.00004 0.00000 0.00390 0.00376 -0.82289 Y29 5.80739 -0.00013 0.00000 -0.02422 -0.01959 5.78780 Z29 1.21059 -0.00011 0.00000 -0.03547 -0.03575 1.17485 X30 1.79360 -0.00018 0.00000 -0.00702 -0.00786 1.78575 Y30 7.31047 -0.00018 0.00000 -0.01494 -0.00894 7.30153 Z30 -0.23688 -0.00014 0.00000 -0.04712 -0.04721 -0.28409 Item Value Threshold Converged? Maximum Force 0.001137 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.104591 0.001800 NO RMS Displacement 0.031390 0.001200 NO Predicted change in Energy=-1.401557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533699 -0.876426 -0.067325 2 8 0 -1.611674 0.542696 -1.259960 3 1 0 -0.575048 1.259131 -1.139636 4 1 0 -1.590892 0.099759 -2.113049 5 6 0 -2.997985 -1.220239 -0.069739 6 1 0 -3.271548 -1.609461 -1.049178 7 1 0 -3.167170 -1.999079 0.679287 8 1 0 -3.616807 -0.355505 0.159101 9 6 0 2.340259 -0.720526 0.195885 10 7 0 -1.015377 -0.317446 1.060360 11 1 0 -0.003615 -0.156751 1.030789 12 6 0 -1.769281 0.681202 1.795312 13 1 0 -1.113242 1.117011 2.549024 14 1 0 -2.140531 1.482270 1.144092 15 1 0 -2.621419 0.234072 2.312887 16 8 0 -0.790043 -1.750077 -0.709981 17 1 0 0.215358 -1.622137 -0.563400 18 6 0 3.851365 -0.860235 0.269276 19 1 0 4.271369 -0.202849 1.029876 20 1 0 4.122037 -1.897916 0.471093 21 1 0 4.273721 -0.595087 -0.704808 22 8 0 1.721341 -1.590520 -0.462372 23 8 0 1.806225 0.267516 0.772445 24 1 0 0.918017 2.099268 -1.811142 25 7 0 0.415245 1.959368 -0.940365 26 1 0 1.028357 1.409910 -0.310525 27 6 0 0.060623 3.250329 -0.330033 28 1 0 -0.627706 3.788286 -0.982088 29 1 0 -0.435452 3.062770 0.621702 30 1 0 0.944976 3.863806 -0.150334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.855361 0.000000 3 H 2.574775 1.265839 0.000000 4 H 2.267421 0.961450 1.823079 0.000000 5 C 1.504110 2.538980 3.628026 2.810235 0.000000 6 H 2.126381 2.726057 3.938034 2.622567 1.088867 7 H 2.118020 3.555400 4.543513 3.832352 1.093735 8 H 2.159159 2.615542 3.680498 3.078030 1.087692 9 C 3.886018 4.396929 3.768511 4.632277 5.368158 10 N 1.361171 2.545446 2.742164 3.252046 2.454157 11 H 2.016170 2.884893 2.653677 3.531142 3.362799 12 C 2.439491 3.062467 3.220886 3.955399 2.933190 13 H 3.315999 3.884151 3.730423 4.795610 3.984082 14 H 2.720151 2.634759 2.777758 3.580840 3.084181 15 H 2.842841 3.725596 4.142257 4.546310 2.816688 16 O 1.315028 2.496870 3.047320 2.455983 2.359162 17 H 1.965039 2.917146 3.042778 2.937495 3.275790 18 C 5.395598 5.843934 5.105867 6.017909 6.867178 19 H 5.946122 6.356837 5.507443 6.658502 7.422112 20 H 5.772406 6.467500 5.884216 6.580733 7.172618 21 H 5.849074 6.020018 5.209392 6.071214 7.326107 22 O 3.355782 4.036798 3.721908 4.068496 4.750084 23 O 3.628899 3.986029 3.210891 4.460339 5.099326 24 H 4.231614 3.020936 1.840107 3.222391 5.420948 25 N 3.549973 2.493492 1.229114 2.976226 4.745316 26 H 3.442471 2.936537 1.811372 3.438903 4.815298 27 C 4.431815 3.315512 2.241518 3.979038 5.422989 28 H 4.839127 3.402831 2.534604 3.976434 5.615686 29 H 4.147067 3.357815 2.524858 4.194441 5.038733 30 H 5.349814 4.335608 3.173881 4.944788 6.434357 6 7 8 9 10 6 H 0.000000 7 H 1.774906 0.000000 8 H 1.775260 1.781601 0.000000 9 C 5.816594 5.674518 5.968353 0.000000 10 N 3.348097 2.757412 2.753389 3.488565 0.000000 11 H 4.137151 3.677746 3.722164 2.551206 1.024871 12 C 3.949058 3.222346 2.676808 4.627238 1.451146 13 H 5.003897 4.174273 3.761366 4.565137 2.069630 14 H 3.955810 3.659211 2.554803 5.082213 2.124138 15 H 3.889057 2.820188 2.444830 5.478248 2.110063 16 O 2.508524 2.764562 3.269668 3.417509 2.288518 17 H 3.520604 3.623239 4.100227 2.429943 2.419406 18 C 7.282551 7.122143 7.486020 1.519324 4.960405 19 H 7.949630 7.660367 7.937562 2.166267 5.288076 20 H 7.553775 7.292881 7.897219 2.153304 5.407230 21 H 7.620934 7.697648 7.941296 2.136646 5.582783 22 O 5.027289 5.036650 5.514283 1.254294 3.380688 23 O 5.711841 5.466333 5.493053 1.262474 2.895948 24 H 5.646920 6.299797 5.520181 3.741947 4.221853 25 N 5.132331 5.579093 4.777542 3.489781 3.351636 26 H 5.305789 5.495761 4.991472 2.552703 3.006649 27 C 5.936168 6.244491 5.173470 4.608798 3.977435 28 H 6.010829 6.534726 5.235270 5.525017 4.602056 29 H 5.715332 5.752210 4.692508 4.711605 3.457542 30 H 6.967327 7.209122 6.221592 4.804454 4.774058 11 12 13 14 15 11 H 0.000000 12 C 2.098627 0.000000 13 H 2.271294 1.090137 0.000000 14 H 2.695484 1.097098 1.778361 0.000000 15 H 2.940989 1.092679 1.763502 1.776325 0.000000 16 O 2.487457 3.625813 4.352673 3.963518 4.053211 17 H 2.176407 3.848076 4.353768 4.254773 4.445880 18 C 3.991950 6.024655 5.809826 6.492723 6.875375 19 H 4.275233 6.152796 5.748381 6.630621 7.024781 20 H 4.512861 6.566051 6.388719 7.148310 7.308335 21 H 4.636814 6.663136 6.522122 6.991171 7.572116 22 O 2.694568 4.737330 4.943085 5.190069 5.467244 23 O 1.876770 3.741876 3.521529 4.146159 4.688082 24 H 3.743741 4.715823 4.909367 4.297535 5.745796 25 N 2.922131 3.726900 3.901496 3.332352 4.773009 26 H 2.306191 3.576638 3.584586 3.487549 4.646047 27 C 3.669353 3.803426 3.770673 3.184989 4.824539 28 H 4.472636 4.321008 4.454235 3.482383 5.240628 29 H 3.274011 2.971250 2.821338 2.382890 3.954755 30 H 4.296481 4.613209 4.366655 4.107019 5.653459 16 17 18 19 20 16 O 0.000000 17 H 1.024054 0.000000 18 C 4.826327 3.807150 0.000000 19 H 5.571258 4.583026 1.089528 0.000000 20 H 5.054238 4.050724 1.091226 1.791030 0.000000 21 H 5.193818 4.188692 1.094316 1.778478 1.761566 22 O 2.528600 1.509698 2.367621 3.264212 2.594068 23 O 3.606782 2.808225 2.389058 2.522786 3.184790 24 H 4.352871 3.987411 4.657395 4.961461 5.608192 25 N 3.907145 3.606832 4.606551 4.840116 5.532735 26 H 3.667651 3.149321 3.668665 3.861967 4.596030 27 C 5.086458 4.880505 5.623667 5.612858 6.606157 28 H 5.547419 5.491697 6.575464 6.631598 7.550144 29 H 5.006258 4.876103 5.821596 5.743261 6.738085 30 H 5.902472 5.549643 5.562349 5.384744 6.608882 21 22 23 24 25 21 H 0.000000 22 O 2.750329 0.000000 23 O 3.002482 2.232549 0.000000 24 H 4.443453 4.009868 3.289248 0.000000 25 N 4.633419 3.812619 2.780451 1.015187 0.000000 26 H 3.835083 3.083158 1.755838 1.655066 1.036585 27 C 5.716457 5.119503 3.627638 2.062462 1.471340 28 H 6.581400 5.892340 4.625822 2.435030 2.105808 29 H 6.108671 5.242144 3.586264 2.946005 2.093139 30 H 5.591932 5.518132 3.811374 2.423346 2.128766 26 27 28 29 30 26 H 0.000000 27 C 2.079431 0.000000 28 H 2.974931 1.090124 0.000000 29 H 2.396608 1.089526 1.770727 0.000000 30 H 2.460532 1.091204 1.780687 1.772929 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471262 -1.016597 -0.098792 2 8 0 -1.666597 0.445748 -1.223850 3 1 0 -0.687300 1.233702 -1.073997 4 1 0 -1.617881 0.045534 -2.096686 5 6 0 -2.904756 -1.471861 -0.112023 6 1 0 -3.154534 -1.835458 -1.107532 7 1 0 -3.008228 -2.295131 0.600562 8 1 0 -3.586596 -0.668910 0.158973 9 6 0 2.381012 -0.574630 0.157698 10 7 0 -0.989456 -0.471882 1.051832 11 1 0 0.006719 -0.232428 1.026194 12 6 0 -1.812674 0.430689 1.835094 13 1 0 -1.186749 0.880595 2.605938 14 1 0 -2.249038 1.229900 1.223153 15 1 0 -2.624209 -0.104224 2.334320 16 8 0 -0.667216 -1.799723 -0.784010 17 1 0 0.326387 -1.601502 -0.635189 18 6 0 3.898870 -0.600593 0.219174 19 1 0 4.272477 0.051468 1.008037 20 1 0 4.249956 -1.622500 0.371552 21 1 0 4.292656 -0.259033 -0.743010 22 8 0 1.826159 -1.458501 -0.538120 23 8 0 1.776697 0.341640 0.781471 24 1 0 0.731936 2.216568 -1.710972 25 7 0 0.247610 1.998309 -0.845873 26 1 0 0.905616 1.469333 -0.244440 27 6 0 -0.200880 3.228556 -0.174910 28 1 0 -0.933151 3.741299 -0.798804 29 1 0 -0.674290 2.959615 0.768817 30 1 0 0.634938 3.899484 0.030002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9512841 0.6026374 0.4671693 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 835.7718570867 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 835.7507334573 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= 1.87D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999989 -0.004249 -0.001800 -0.000645 Ang= -0.53 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-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= 13777347. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2135 401. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2136 1631. Error on total polarization charges = 0.00567 SCF Done: E(RwB97XD) = -649.902753278 A.U. after 15 cycles NFock= 15 Conv=0.56D-10 -V/T= 2.0035 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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.83D+01 1.63D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 4.39D+00 3.91D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 8.76D-02 3.43D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 5.39D-04 2.95D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.43D-06 1.60D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.70D-08 1.32D-05. 81 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 8.66D-11 1.17D-06. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 4.07D-13 6.65D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.97D-15 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 640 with 93 vectors. Isotropic polarizability for W= 0.000000 119.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24628 -19.21521 -19.19055 -19.18959 -14.47127 Alpha occ. eigenvalues -- -14.43186 -10.42383 -10.37602 -10.32605 -10.31053 Alpha occ. eigenvalues -- -10.28007 -10.26265 -1.17282 -1.14057 -1.07156 Alpha occ. eigenvalues -- -1.04777 -1.03226 -1.01954 -0.85075 -0.81253 Alpha occ. eigenvalues -- -0.79815 -0.79393 -0.69357 -0.65252 -0.63685 Alpha occ. eigenvalues -- -0.62295 -0.59508 -0.57738 -0.57350 -0.56019 Alpha occ. eigenvalues -- -0.52922 -0.52416 -0.52141 -0.51840 -0.51118 Alpha occ. eigenvalues -- -0.50600 -0.48580 -0.48243 -0.48033 -0.46755 Alpha occ. eigenvalues -- -0.46590 -0.46271 -0.44150 -0.43409 -0.36978 Alpha occ. eigenvalues -- -0.36478 -0.34617 -0.33761 -0.33038 -0.32399 Alpha virt. eigenvalues -- 0.10176 0.11568 0.12077 0.13272 0.13838 Alpha virt. eigenvalues -- 0.15135 0.16796 0.17099 0.17788 0.18565 Alpha virt. eigenvalues -- 0.19839 0.20761 0.21047 0.21270 0.21996 Alpha virt. eigenvalues -- 0.22990 0.23782 0.24370 0.26582 0.27239 Alpha virt. eigenvalues -- 0.28892 0.30602 0.31458 0.33959 0.35475 Alpha virt. eigenvalues -- 0.36503 0.37857 0.38088 0.39232 0.39855 Alpha virt. eigenvalues -- 0.40737 0.40929 0.42079 0.42212 0.43392 Alpha virt. eigenvalues -- 0.45595 0.46850 0.48281 0.49344 0.51136 Alpha virt. eigenvalues -- 0.51508 0.52242 0.54656 0.55948 0.57272 Alpha virt. eigenvalues -- 0.58264 0.59583 0.60017 0.62111 0.62843 Alpha virt. eigenvalues -- 0.63785 0.64667 0.65478 0.66063 0.66864 Alpha virt. eigenvalues -- 0.67323 0.67908 0.68052 0.68729 0.69694 Alpha virt. eigenvalues -- 0.69991 0.70979 0.72410 0.75540 0.76272 Alpha virt. eigenvalues -- 0.77729 0.78261 0.79561 0.83544 0.84229 Alpha virt. eigenvalues -- 0.86648 0.86709 0.88148 0.89031 0.91607 Alpha virt. eigenvalues -- 0.93783 0.95466 0.98059 1.01620 1.02446 Alpha virt. eigenvalues -- 1.04126 1.06692 1.07871 1.10313 1.12579 Alpha virt. eigenvalues -- 1.13132 1.14880 1.18176 1.21322 1.22049 Alpha virt. eigenvalues -- 1.23207 1.25211 1.27391 1.28947 1.31651 Alpha virt. eigenvalues -- 1.33372 1.34430 1.38193 1.39618 1.43879 Alpha virt. eigenvalues -- 1.44810 1.45765 1.47945 1.49552 1.50641 Alpha virt. eigenvalues -- 1.50860 1.52124 1.52896 1.53810 1.55255 Alpha virt. eigenvalues -- 1.55400 1.57553 1.57878 1.58409 1.59634 Alpha virt. eigenvalues -- 1.60079 1.60319 1.61131 1.61649 1.62843 Alpha virt. eigenvalues -- 1.63839 1.65160 1.66520 1.66960 1.67515 Alpha virt. eigenvalues -- 1.69252 1.71543 1.73373 1.74567 1.76227 Alpha virt. eigenvalues -- 1.77446 1.79904 1.81896 1.82790 1.84335 Alpha virt. eigenvalues -- 1.87292 1.87409 1.89873 1.90703 1.91878 Alpha virt. eigenvalues -- 1.92869 1.93638 1.94776 1.96158 1.97627 Alpha virt. eigenvalues -- 1.99968 2.00990 2.02599 2.05481 2.08184 Alpha virt. eigenvalues -- 2.09882 2.13526 2.14796 2.15740 2.17323 Alpha virt. eigenvalues -- 2.19979 2.22076 2.23486 2.24387 2.25784 Alpha virt. eigenvalues -- 2.27570 2.30641 2.33875 2.38870 2.40375 Alpha virt. eigenvalues -- 2.42274 2.44373 2.45634 2.47198 2.48019 Alpha virt. eigenvalues -- 2.48499 2.49986 2.51269 2.53497 2.54220 Alpha virt. eigenvalues -- 2.54828 2.56156 2.56619 2.57077 2.59129 Alpha virt. eigenvalues -- 2.60528 2.61848 2.63502 2.63982 2.65175 Alpha virt. eigenvalues -- 2.65340 2.66463 2.68183 2.69368 2.71630 Alpha virt. eigenvalues -- 2.73136 2.73498 2.75565 2.78618 2.79471 Alpha virt. eigenvalues -- 2.81885 2.84866 2.86376 2.87344 2.90903 Alpha virt. eigenvalues -- 2.93130 2.95203 2.97838 2.99204 3.00739 Alpha virt. eigenvalues -- 3.03474 3.04174 3.05725 3.11404 3.14946 Alpha virt. eigenvalues -- 3.15890 3.16478 3.20366 3.20815 3.24016 Alpha virt. eigenvalues -- 3.26462 3.26966 3.29238 3.35681 3.39198 Alpha virt. eigenvalues -- 3.39774 3.42984 3.45467 3.48626 3.49487 Alpha virt. eigenvalues -- 3.56494 3.62643 3.64944 3.72991 3.74307 Alpha virt. eigenvalues -- 3.84159 3.87378 3.88127 3.88951 3.89132 Alpha virt. eigenvalues -- 3.89284 3.91104 3.95399 3.95818 3.98916 Alpha virt. eigenvalues -- 4.02762 4.11040 4.14713 4.24831 4.28696 Alpha virt. eigenvalues -- 4.64050 4.80372 4.90491 4.95342 4.98238 Alpha virt. eigenvalues -- 5.02979 5.05788 5.11305 5.15160 5.20015 Alpha virt. eigenvalues -- 5.25700 5.46091 5.50336 5.69137 5.77565 Alpha virt. eigenvalues -- 5.93367 6.00396 23.84928 23.93157 23.99526 Alpha virt. eigenvalues -- 24.02808 24.06489 24.07114 35.66498 35.73584 Alpha virt. eigenvalues -- 50.05429 50.08616 50.11400 50.16309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.699419 0.091442 -0.007466 -0.010994 0.341342 -0.023633 2 O 0.091442 8.278602 0.170394 0.295173 -0.042543 0.000690 3 H -0.007466 0.170394 0.343693 -0.014098 0.002889 -0.000246 4 H -0.010994 0.295173 -0.014098 0.441463 -0.002344 0.001075 5 C 0.341342 -0.042543 0.002889 -0.002344 4.918654 0.394749 6 H -0.023633 0.000690 -0.000246 0.001075 0.394749 0.518470 7 H -0.040862 0.004759 -0.000293 -0.000241 0.395236 -0.015874 8 H -0.022093 0.001352 -0.000014 -0.000180 0.397038 -0.019543 9 C 0.004463 -0.000399 0.001137 -0.000013 0.000089 -0.000004 10 N 0.384944 -0.053681 0.001416 0.004381 -0.073205 0.005541 11 H -0.032152 0.003487 0.000648 -0.000428 0.004086 -0.000122 12 C -0.056270 -0.003472 -0.000785 0.000101 -0.006185 0.000081 13 H 0.005907 -0.000082 -0.000103 0.000027 0.000132 0.000006 14 H -0.013616 0.014143 -0.002457 -0.000602 -0.003897 0.000215 15 H -0.005532 -0.000689 0.000162 0.000003 0.003838 -0.000041 16 O 0.387174 -0.050728 0.003761 0.008664 -0.058000 0.003657 17 H -0.035861 0.006037 0.000558 0.000023 0.002611 0.000166 18 C 0.000086 -0.000002 0.000056 -0.000001 0.000001 0.000000 19 H -0.000006 0.000000 -0.000006 0.000000 -0.000000 -0.000000 20 H -0.000007 -0.000000 -0.000003 0.000000 -0.000000 -0.000000 21 H -0.000008 0.000000 -0.000005 0.000000 -0.000000 -0.000000 22 O 0.001403 -0.000085 0.000519 -0.000009 -0.000003 0.000013 23 O 0.001802 -0.000053 -0.000207 -0.000055 0.000016 0.000005 24 H -0.000020 0.002820 -0.007424 -0.000148 0.000001 -0.000001 25 N 0.000579 -0.110258 0.195036 0.007564 -0.000034 0.000032 26 H 0.001820 0.001880 -0.011508 0.000152 0.000029 -0.000008 27 C 0.000044 0.005104 -0.020070 -0.000343 -0.000010 -0.000000 28 H 0.000017 0.001757 -0.004050 0.000100 0.000004 -0.000001 29 H 0.000214 0.000114 -0.003291 -0.000002 0.000008 -0.000001 30 H -0.000025 -0.000221 0.003326 -0.000000 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.040862 -0.022093 0.004463 0.384944 -0.032152 -0.056270 2 O 0.004759 0.001352 -0.000399 -0.053681 0.003487 -0.003472 3 H -0.000293 -0.000014 0.001137 0.001416 0.000648 -0.000785 4 H -0.000241 -0.000180 -0.000013 0.004381 -0.000428 0.000101 5 C 0.395236 0.397038 0.000089 -0.073205 0.004086 -0.006185 6 H -0.015874 -0.019543 -0.000004 0.005541 -0.000122 0.000081 7 H 0.531777 -0.021361 -0.000003 0.002506 0.000031 -0.000958 8 H -0.021361 0.525919 0.000000 -0.003003 -0.000203 0.001957 9 C -0.000003 0.000000 4.530631 -0.001364 -0.006731 0.000318 10 N 0.002506 -0.003003 -0.001364 6.666601 0.341384 0.296025 11 H 0.000031 -0.000203 -0.006731 0.341384 0.420642 -0.032200 12 C -0.000958 0.001957 0.000318 0.296025 -0.032200 4.818948 13 H -0.000084 0.000515 0.000026 -0.020274 -0.010724 0.405808 14 H 0.000752 -0.000548 0.000001 -0.046476 0.003731 0.405232 15 H -0.000181 -0.001914 -0.000010 -0.035196 0.002611 0.413475 16 O 0.000639 0.003481 0.001689 -0.057956 -0.004360 0.003151 17 H -0.000349 -0.000165 -0.014732 -0.000734 0.006368 -0.000491 18 C -0.000000 0.000000 0.332346 -0.000250 0.002978 0.000002 19 H -0.000000 -0.000000 -0.036252 0.000023 -0.000123 -0.000002 20 H 0.000000 -0.000000 -0.031369 0.000033 -0.000451 0.000000 21 H -0.000000 -0.000000 -0.021683 0.000004 0.000009 -0.000000 22 O 0.000009 0.000012 0.486858 0.000448 -0.000322 0.000036 23 O -0.000000 0.000003 0.455353 -0.028767 0.067681 -0.000401 24 H -0.000001 -0.000000 0.000398 0.000018 0.000096 0.000004 25 N 0.000031 -0.000017 0.001798 -0.000154 0.000049 0.000514 26 H -0.000004 -0.000010 -0.012468 0.002432 -0.004057 -0.000442 27 C -0.000001 0.000017 0.000172 -0.000345 -0.000176 -0.001058 28 H -0.000001 0.000014 -0.000017 0.000076 -0.000057 -0.000105 29 H -0.000003 -0.000025 -0.000012 0.000045 0.000221 0.001483 30 H 0.000000 0.000001 0.000042 -0.000016 -0.000030 0.000054 13 14 15 16 17 18 1 C 0.005907 -0.013616 -0.005532 0.387174 -0.035861 0.000086 2 O -0.000082 0.014143 -0.000689 -0.050728 0.006037 -0.000002 3 H -0.000103 -0.002457 0.000162 0.003761 0.000558 0.000056 4 H 0.000027 -0.000602 0.000003 0.008664 0.000023 -0.000001 5 C 0.000132 -0.003897 0.003838 -0.058000 0.002611 0.000001 6 H 0.000006 0.000215 -0.000041 0.003657 0.000166 0.000000 7 H -0.000084 0.000752 -0.000181 0.000639 -0.000349 -0.000000 8 H 0.000515 -0.000548 -0.001914 0.003481 -0.000165 0.000000 9 C 0.000026 0.000001 -0.000010 0.001689 -0.014732 0.332346 10 N -0.020274 -0.046476 -0.035196 -0.057956 -0.000734 -0.000250 11 H -0.010724 0.003731 0.002611 -0.004360 0.006368 0.002978 12 C 0.405808 0.405232 0.413475 0.003151 -0.000491 0.000002 13 H 0.525127 -0.027988 -0.020740 -0.000172 0.000008 -0.000002 14 H -0.027988 0.586360 -0.040098 0.000068 0.000051 -0.000001 15 H -0.020740 -0.040098 0.543319 0.000007 -0.000063 -0.000000 16 O -0.000172 0.000068 0.000007 7.881737 0.296334 -0.000123 17 H 0.000008 0.000051 -0.000063 0.296334 0.333397 0.002363 18 C -0.000002 -0.000001 -0.000000 -0.000123 0.002363 5.000735 19 H 0.000002 0.000000 0.000000 0.000013 -0.000220 0.385789 20 H -0.000001 0.000000 0.000000 0.000011 0.000036 0.391012 21 H 0.000000 0.000000 0.000000 0.000009 -0.000085 0.388381 22 O 0.000008 -0.000010 -0.000001 -0.046465 0.105500 -0.088880 23 O 0.000959 -0.000188 -0.000081 -0.000263 0.001673 -0.084735 24 H -0.000003 -0.000052 0.000001 -0.000054 0.000097 0.000040 25 N 0.000031 0.000575 0.000011 -0.000456 -0.000014 -0.000355 26 H 0.000054 -0.000581 0.000069 -0.000041 0.000224 0.000544 27 C -0.000065 0.000602 0.000068 0.000005 -0.000014 0.000021 28 H 0.000016 0.000059 -0.000004 0.000005 -0.000009 -0.000001 29 H 0.000864 -0.001032 0.000147 -0.000012 0.000031 0.000009 30 H -0.000013 0.000223 -0.000005 0.000000 -0.000008 -0.000005 19 20 21 22 23 24 1 C -0.000006 -0.000007 -0.000008 0.001403 0.001802 -0.000020 2 O 0.000000 -0.000000 0.000000 -0.000085 -0.000053 0.002820 3 H -0.000006 -0.000003 -0.000005 0.000519 -0.000207 -0.007424 4 H 0.000000 0.000000 0.000000 -0.000009 -0.000055 -0.000148 5 C -0.000000 -0.000000 -0.000000 -0.000003 0.000016 0.000001 6 H -0.000000 -0.000000 -0.000000 0.000013 0.000005 -0.000001 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000000 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000012 0.000003 -0.000000 9 C -0.036252 -0.031369 -0.021683 0.486858 0.455353 0.000398 10 N 0.000023 0.000033 0.000004 0.000448 -0.028767 0.000018 11 H -0.000123 -0.000451 0.000009 -0.000322 0.067681 0.000096 12 C -0.000002 0.000000 -0.000000 0.000036 -0.000401 0.000004 13 H 0.000002 -0.000001 0.000000 0.000008 0.000959 -0.000003 14 H 0.000000 0.000000 0.000000 -0.000010 -0.000188 -0.000052 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000081 0.000001 16 O 0.000013 0.000011 0.000009 -0.046465 -0.000263 -0.000054 17 H -0.000220 0.000036 -0.000085 0.105500 0.001673 0.000097 18 C 0.385789 0.391012 0.388381 -0.088880 -0.084735 0.000040 19 H 0.548698 -0.019881 -0.019045 0.004888 0.011466 -0.000016 20 H -0.019881 0.535420 -0.019068 0.006709 0.003155 -0.000002 21 H -0.019045 -0.019068 0.539535 0.001855 0.000533 0.000014 22 O 0.004888 0.006709 0.001855 8.127673 -0.095970 -0.000037 23 O 0.011466 0.003155 0.000533 -0.095970 8.171258 0.000237 24 H -0.000016 -0.000002 0.000014 -0.000037 0.000237 0.438361 25 N -0.000002 -0.000007 0.000161 0.000313 -0.033884 0.360805 26 H 0.000259 0.000167 -0.000776 0.000535 0.069299 -0.018088 27 C -0.000003 -0.000001 -0.000003 0.000004 0.000839 -0.029442 28 H 0.000000 -0.000000 0.000000 0.000000 -0.000068 -0.004770 29 H -0.000003 -0.000000 -0.000001 -0.000003 0.000604 0.006862 30 H 0.000006 0.000000 0.000001 0.000001 0.000169 -0.005517 25 26 27 28 29 30 1 C 0.000579 0.001820 0.000044 0.000017 0.000214 -0.000025 2 O -0.110258 0.001880 0.005104 0.001757 0.000114 -0.000221 3 H 0.195036 -0.011508 -0.020070 -0.004050 -0.003291 0.003326 4 H 0.007564 0.000152 -0.000343 0.000100 -0.000002 -0.000000 5 C -0.000034 0.000029 -0.000010 0.000004 0.000008 -0.000000 6 H 0.000032 -0.000008 -0.000000 -0.000001 -0.000001 0.000000 7 H 0.000031 -0.000004 -0.000001 -0.000001 -0.000003 0.000000 8 H -0.000017 -0.000010 0.000017 0.000014 -0.000025 0.000001 9 C 0.001798 -0.012468 0.000172 -0.000017 -0.000012 0.000042 10 N -0.000154 0.002432 -0.000345 0.000076 0.000045 -0.000016 11 H 0.000049 -0.004057 -0.000176 -0.000057 0.000221 -0.000030 12 C 0.000514 -0.000442 -0.001058 -0.000105 0.001483 0.000054 13 H 0.000031 0.000054 -0.000065 0.000016 0.000864 -0.000013 14 H 0.000575 -0.000581 0.000602 0.000059 -0.001032 0.000223 15 H 0.000011 0.000069 0.000068 -0.000004 0.000147 -0.000005 16 O -0.000456 -0.000041 0.000005 0.000005 -0.000012 0.000000 17 H -0.000014 0.000224 -0.000014 -0.000009 0.000031 -0.000008 18 C -0.000355 0.000544 0.000021 -0.000001 0.000009 -0.000005 19 H -0.000002 0.000259 -0.000003 0.000000 -0.000003 0.000006 20 H -0.000007 0.000167 -0.000001 -0.000000 -0.000000 0.000000 21 H 0.000161 -0.000776 -0.000003 0.000000 -0.000001 0.000001 22 O 0.000313 0.000535 0.000004 0.000000 -0.000003 0.000001 23 O -0.033884 0.069299 0.000839 -0.000068 0.000604 0.000169 24 H 0.360805 -0.018088 -0.029442 -0.004770 0.006862 -0.005517 25 N 6.555890 0.318487 0.267718 -0.027615 -0.030787 -0.024367 26 H 0.318487 0.409677 -0.031810 0.006537 -0.005690 -0.005842 27 C 0.267718 -0.031810 4.808564 0.409864 0.409461 0.411763 28 H -0.027615 0.006537 0.409864 0.521989 -0.022997 -0.025047 29 H -0.030787 -0.005690 0.409461 -0.022997 0.519860 -0.025285 30 H -0.024367 -0.005842 0.411763 -0.025047 -0.025285 0.526434 Mulliken charges: 1 1 C 0.327889 2 O -0.615540 3 H 0.348431 4 H 0.270733 5 C -0.274500 6 H 0.134776 7 H 0.144477 8 H 0.138766 9 C 0.309735 10 N -0.384457 11 H 0.238113 12 C -0.244820 13 H 0.140758 14 H 0.125534 15 H 0.140845 16 O -0.371775 17 H 0.297271 18 C -0.330007 19 H 0.124413 20 H 0.134245 21 H 0.130173 22 O -0.504999 23 O -0.540379 24 H 0.255821 25 N -0.481646 26 H 0.279162 27 C -0.230906 28 H 0.144304 29 H 0.149220 30 H 0.144363 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.327889 2 O -0.344807 5 C 0.143520 9 C 0.309735 10 N -0.146344 12 C 0.162317 16 O -0.074504 18 C 0.058824 22 O -0.504999 23 O -0.540379 25 N 0.401767 27 C 0.206980 APT charges: 1 1 C 1.724043 2 O -1.260866 3 H 0.813050 4 H 0.247696 5 C -0.074244 6 H 0.026532 7 H 0.001556 8 H 0.023559 9 C 1.418304 10 N -0.956206 11 H 0.395522 12 C 0.372008 13 H 0.012717 14 H -0.038176 15 H -0.024940 16 O -1.145917 17 H 0.776317 18 C -0.098232 19 H -0.005455 20 H 0.006274 21 H 0.005918 22 O -1.165197 23 O -1.235874 24 H 0.182459 25 N -0.719602 26 H 0.423640 27 C 0.295751 28 H -0.000307 29 H 0.017312 30 H -0.017643 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.724043 2 O -1.013170 5 C -0.022597 9 C 1.418304 10 N -0.560684 12 C 0.321610 16 O -0.369600 18 C -0.091496 22 O -1.165197 23 O -1.235874 25 N 0.699548 27 C 0.295113 Electronic spatial extent (au): = 2699.0116 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5710 Y= 5.9214 Z= -1.0778 Tot= 6.5448 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.3020 YY= -69.8916 ZZ= -70.3111 XY= 5.1030 XZ= -4.0327 YZ= -5.9377 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1337 YY= 1.2766 ZZ= 0.8571 XY= 5.1030 XZ= -4.0327 YZ= -5.9377 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7801 YYY= 49.3507 ZZZ= -21.5461 XYY= -4.7470 XXY= -7.0576 XXZ= 0.1999 XZZ= -8.6261 YZZ= 10.8831 YYZ= -4.4828 XYZ= -11.6560 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1895.0940 YYYY= -1002.3010 ZZZZ= -400.2434 XXXY= 21.5910 XXXZ= -9.4164 YYYX= 12.3193 YYYZ= -39.0487 ZZZX= 9.3690 ZZZY= -7.8948 XXYY= -501.7318 XXZZ= -387.7000 YYZZ= -246.3307 XXYZ= -10.5766 YYXZ= 1.3812 ZZXY= 8.6917 N-N= 8.357507334573D+02 E-N=-3.195841777181D+03 KE= 6.476580262504D+02 Exact polarizability: 129.504 2.716 119.386 -0.206 5.613 108.746 Approx polarizability: 109.772 0.331 111.854 1.071 8.036 107.359 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036710 -0.000167955 0.000155252 2 8 0.000289438 -0.000127817 -0.001080839 3 1 -0.000194862 -0.000309645 -0.000178496 4 1 -0.000135500 0.000818680 0.001137557 5 6 -0.000035172 -0.000015276 -0.000010106 6 1 0.000045530 0.000127194 0.000081916 7 1 -0.000011388 0.000114498 -0.000166997 8 1 0.000127566 -0.000071196 -0.000025459 9 6 -0.000006102 -0.000103620 -0.000107265 10 7 -0.000142942 0.000208578 0.000061130 11 1 -0.000003858 -0.000010472 0.000051179 12 6 0.000015363 -0.000088821 -0.000094522 13 1 0.000019024 -0.000084912 -0.000000630 14 1 0.000106153 -0.000242856 0.000203396 15 1 0.000131926 -0.000028014 -0.000047233 16 8 -0.000109879 0.000244891 0.000072197 17 1 0.000023036 0.000051592 -0.000017266 18 6 -0.000045979 0.000023099 -0.000075419 19 1 -0.000167141 -0.000164455 -0.000084878 20 1 -0.000042467 0.000152832 -0.000039723 21 1 -0.000051779 -0.000108019 0.000376153 22 8 0.000360935 0.000340536 0.000201619 23 8 0.000091834 -0.000019895 -0.000073666 24 1 -0.000090184 -0.000124911 -0.000039354 25 7 -0.000045121 -0.000004808 -0.000030890 26 1 -0.000022028 -0.000082768 -0.000028154 27 6 -0.000010986 0.000017601 -0.000063555 28 1 -0.000008560 -0.000158307 -0.000007609 29 1 -0.000017245 -0.000077080 -0.000073281 30 1 -0.000106322 -0.000108675 -0.000095058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137557 RMS 0.000224949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07676 0.00009 0.00025 0.00029 0.00076 Eigenvalues --- 0.00090 0.00103 0.00145 0.00160 0.00203 Eigenvalues --- 0.00272 0.00299 0.00437 0.00561 0.00754 Eigenvalues --- 0.00890 0.01177 0.01395 0.01543 0.01738 Eigenvalues --- 0.02374 0.02772 0.03169 0.03432 0.03848 Eigenvalues --- 0.04297 0.04491 0.04789 0.05018 0.05323 Eigenvalues --- 0.05675 0.06488 0.07130 0.07924 0.08149 Eigenvalues --- 0.08304 0.08903 0.09536 0.09567 0.09701 Eigenvalues --- 0.09962 0.10297 0.10444 0.10662 0.11390 Eigenvalues --- 0.11921 0.12669 0.13492 0.14478 0.15380 Eigenvalues --- 0.15669 0.17407 0.17755 0.19362 0.21502 Eigenvalues --- 0.23092 0.23802 0.24208 0.29232 0.32597 Eigenvalues --- 0.39607 0.40824 0.44045 0.52892 0.62406 Eigenvalues --- 0.64086 0.65370 0.72471 0.77033 0.78020 Eigenvalues --- 0.80948 0.82948 0.84048 0.85535 0.86199 Eigenvalues --- 0.86995 0.89932 0.93933 1.05496 1.07468 Eigenvalues --- 1.08997 1.10918 1.15828 1.38087 Eigenvectors required to have negative eigenvalues: X3 Y2 Y3 Y1 Z1 1 0.55142 -0.39985 0.36036 0.32001 -0.31749 Z2 Z3 Y4 X17 Z4 1 0.24580 0.18397 -0.12664 -0.09589 0.09225 RFO step: Lambda0=3.816086471D-06 Lambda=-2.42160412D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.502 B after Tr= 0.001016 0.005379 -0.003461 Rot= 1.000000 -0.000263 -0.000139 -0.000160 Ang= -0.04 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.89827 0.00004 0.00000 0.00202 0.00353 -2.89474 Y1 -1.65620 -0.00017 0.00000 0.01353 0.01805 -1.63815 Z1 -0.12723 0.00016 0.00000 -0.00809 -0.01161 -0.13883 X2 -3.04562 0.00029 0.00000 -0.04423 -0.04421 -3.08983 Y2 1.02555 -0.00013 0.00000 0.03567 0.04130 1.06684 Z2 -2.38098 -0.00108 0.00000 0.02191 0.01986 -2.36112 X3 -1.08668 -0.00019 0.00000 -0.01544 -0.01579 -1.10248 Y3 2.37941 -0.00031 0.00000 0.00012 0.00628 2.38569 Z3 -2.15360 -0.00018 0.00000 -0.01566 -0.01756 -2.17116 X4 -3.00635 -0.00014 0.00000 -0.10339 -0.10356 -3.10991 Y4 0.18852 0.00082 0.00000 0.05822 0.06469 0.25321 Z4 -3.99308 0.00114 0.00000 0.01016 0.00769 -3.98539 X5 -5.66537 -0.00004 0.00000 0.00700 0.00872 -5.65665 Y5 -2.30592 -0.00002 0.00000 -0.00745 -0.00382 -2.30974 Z5 -0.13179 -0.00001 0.00000 0.01005 0.00695 -0.12484 X6 -6.18233 0.00005 0.00000 -0.00472 -0.00328 -6.18561 Y6 -3.04144 0.00013 0.00000 0.01051 0.01494 -3.02650 Z6 -1.98266 0.00008 0.00000 0.00631 0.00298 -1.97968 X7 -5.98508 -0.00001 0.00000 0.02979 0.03238 -5.95270 Y7 -3.77771 0.00011 0.00000 -0.02603 -0.02323 -3.80094 Z7 1.28367 -0.00017 0.00000 -0.00460 -0.00840 1.27526 X8 -6.83478 0.00013 0.00000 -0.00007 0.00126 -6.83351 Y8 -0.67181 -0.00007 0.00000 -0.02048 -0.01747 -0.68928 Z8 0.30066 -0.00003 0.00000 0.03919 0.03726 0.33792 X9 4.42245 -0.00001 0.00000 0.00693 0.00848 4.43093 Y9 -1.36160 -0.00010 0.00000 0.01680 0.02341 -1.33819 Z9 0.37017 -0.00011 0.00000 0.00081 -0.00459 0.36558 X10 -1.91879 -0.00014 0.00000 0.01327 0.01503 -1.90375 Y10 -0.59989 0.00021 0.00000 -0.00032 0.00340 -0.59649 Z10 2.00379 0.00006 0.00000 -0.00696 -0.01021 1.99358 X11 -0.00683 -0.00000 0.00000 0.01116 0.01281 0.00598 Y11 -0.29622 -0.00001 0.00000 0.00878 0.01315 -0.28307 Z11 1.94791 0.00005 0.00000 -0.01415 -0.01776 1.93015 X12 -3.34346 0.00002 0.00000 0.01410 0.01566 -3.32780 Y12 1.28729 -0.00009 0.00000 -0.02797 -0.02546 1.26183 Z12 3.39265 -0.00009 0.00000 0.03036 0.02849 3.42114 X13 -2.10372 0.00002 0.00000 0.02116 0.02286 -2.08086 Y13 2.11085 -0.00008 0.00000 -0.04227 -0.04011 2.07074 Z13 4.81696 -0.00000 0.00000 0.03234 0.03055 4.84750 X14 -4.04502 0.00011 0.00000 -0.00225 -0.00151 -4.04653 Y14 2.80108 -0.00024 0.00000 -0.01468 -0.01176 2.78932 Z14 2.16202 0.00020 0.00000 0.05699 0.05612 2.21814 X15 -4.95376 0.00013 0.00000 0.02637 0.02848 -4.92528 Y15 0.44233 -0.00003 0.00000 -0.05051 -0.04903 0.39330 Z15 4.37072 -0.00005 0.00000 0.03073 0.02884 4.39956 X16 -1.49297 -0.00011 0.00000 0.00479 0.00647 -1.48649 Y16 -3.30717 0.00024 0.00000 0.03754 0.04317 -3.26400 Z16 -1.34167 0.00007 0.00000 -0.03774 -0.04251 -1.38418 X17 0.40697 0.00002 0.00000 0.00375 0.00543 0.41239 Y17 -3.06539 0.00005 0.00000 0.04319 0.04928 -3.01611 Z17 -1.06467 -0.00002 0.00000 -0.04301 -0.04817 -1.11284 X18 7.27803 -0.00005 0.00000 -0.00057 0.00114 7.27916 Y18 -1.62561 0.00002 0.00000 -0.02580 -0.01839 -1.64400 Z18 0.50886 -0.00008 0.00000 0.05980 0.05345 0.56231 X19 8.07172 -0.00017 0.00000 -0.01602 -0.01429 8.05743 Y19 -0.38333 -0.00016 0.00000 -0.05619 -0.04929 -0.43262 Z19 1.94618 -0.00008 0.00000 0.09410 0.08817 2.03435 X20 7.78952 -0.00004 0.00000 -0.03625 -0.03381 7.75571 Y20 -3.58654 0.00015 0.00000 -0.03787 -0.03049 -3.61704 Z20 0.89024 -0.00004 0.00000 0.04397 0.03645 0.92669 X21 8.07616 -0.00005 0.00000 0.04746 0.04849 8.12465 Y21 -1.12455 -0.00011 0.00000 -0.01111 -0.00247 -1.12702 Z21 -1.33189 0.00038 0.00000 0.08519 0.07887 -1.25302 X22 3.25286 0.00036 0.00000 0.00808 0.00979 3.26265 Y22 -3.00565 0.00034 0.00000 0.04432 0.05123 -2.95442 Z22 -0.87376 0.00020 0.00000 -0.03617 -0.04210 -0.91585 X23 3.41327 0.00009 0.00000 0.01173 0.01298 3.42626 Y23 0.50553 -0.00002 0.00000 0.02356 0.02928 0.53481 Z23 1.45971 -0.00007 0.00000 -0.00604 -0.01018 1.44953 X24 1.73480 -0.00009 0.00000 -0.01009 -0.01130 1.72350 Y24 3.96704 -0.00012 0.00000 -0.02559 -0.01784 3.94920 Z24 -3.42256 -0.00004 0.00000 -0.03953 -0.04140 -3.46397 X25 0.78470 -0.00005 0.00000 -0.00283 -0.00350 0.78120 Y25 3.70267 -0.00000 0.00000 -0.01844 -0.01186 3.69081 Z25 -1.77703 -0.00003 0.00000 -0.03445 -0.03619 -1.81322 X26 1.94331 -0.00002 0.00000 -0.00202 -0.00203 1.94129 Y26 2.66434 -0.00008 0.00000 -0.01750 -0.01117 2.65317 Z26 -0.58681 -0.00003 0.00000 -0.03345 -0.03606 -0.62287 X27 0.11456 -0.00001 0.00000 0.00113 0.00000 0.11456 Y27 6.14223 0.00002 0.00000 -0.01669 -0.01093 6.13131 Z27 -0.62367 -0.00006 0.00000 -0.03692 -0.03720 -0.66087 X28 -1.18619 -0.00001 0.00000 -0.00492 -0.00672 -1.19291 Y28 7.15882 -0.00016 0.00000 -0.02084 -0.01485 7.14397 Z28 -1.85588 -0.00001 0.00000 -0.03382 -0.03320 -1.88908 X29 -0.82289 -0.00002 0.00000 0.00726 0.00675 -0.81614 Y29 5.78780 -0.00008 0.00000 -0.01572 -0.01120 5.77660 Z29 1.17485 -0.00007 0.00000 -0.03336 -0.03356 1.14129 X30 1.78575 -0.00011 0.00000 0.00115 -0.00026 1.78548 Y30 7.30153 -0.00011 0.00000 -0.01492 -0.00879 7.29274 Z30 -0.28409 -0.00010 0.00000 -0.04486 -0.04499 -0.32908 Item Value Threshold Converged? Maximum Force 0.001138 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.103556 0.001800 NO RMS Displacement 0.031373 0.001200 NO Predicted change in Energy=-1.003724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531833 -0.866874 -0.073466 2 8 0 -1.635068 0.564548 -1.249448 3 1 0 -0.583405 1.262455 -1.148930 4 1 0 -1.645691 0.133992 -2.108978 5 6 0 -2.993368 -1.222262 -0.066063 6 1 0 -3.273281 -1.601554 -1.047602 7 1 0 -3.150035 -2.011373 0.674841 8 1 0 -3.616139 -0.364751 0.178818 9 6 0 2.344745 -0.708138 0.193457 10 7 0 -1.007424 -0.315648 1.054957 11 1 0 0.003162 -0.149794 1.021391 12 6 0 -1.760994 0.667730 1.810388 13 1 0 -1.101145 1.095786 2.565189 14 1 0 -2.141331 1.476047 1.173788 15 1 0 -2.606348 0.208127 2.328148 16 8 0 -0.786619 -1.727232 -0.732475 17 1 0 0.218230 -1.596057 -0.588891 18 6 0 3.851966 -0.869965 0.297561 19 1 0 4.263806 -0.228934 1.076531 20 1 0 4.104147 -1.914053 0.490383 21 1 0 4.299382 -0.596393 -0.663071 22 8 0 1.726522 -1.563412 -0.484649 23 8 0 1.813096 0.283008 0.767059 24 1 0 0.912038 2.089829 -1.833052 25 7 0 0.413392 1.953092 -0.959515 26 1 0 1.027285 1.403998 -0.329607 27 6 0 0.060624 3.244548 -0.349717 28 1 0 -0.631262 3.780427 -0.999656 29 1 0 -0.431882 3.056843 0.603944 30 1 0 0.944837 3.859153 -0.174140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.855414 0.000000 3 H 2.567134 1.266164 0.000000 4 H 2.271124 0.961396 1.823067 0.000000 5 C 1.504141 2.537336 3.626891 2.798063 0.000000 6 H 2.126344 2.723322 3.930426 2.605319 1.088868 7 H 2.118589 3.554347 4.542211 3.822994 1.093700 8 H 2.158728 2.613080 3.688928 3.060297 1.087720 9 C 3.888997 4.420477 3.776150 4.683372 5.369090 10 N 1.360953 2.545381 2.743596 3.258841 2.454101 11 H 2.017207 2.889775 2.654959 3.549432 3.363323 12 C 2.440579 3.064164 3.240058 3.957221 2.934601 13 H 3.316628 3.888283 3.753733 4.803063 3.984638 14 H 2.723308 2.638031 2.804955 3.580967 3.089347 15 H 2.842175 3.724194 4.158603 4.540534 2.815679 16 O 1.315239 2.497876 3.025386 2.469194 2.359839 17 H 1.964712 2.922202 3.021151 2.962758 3.275276 18 C 5.396569 5.878656 5.129529 6.084702 6.864032 19 H 5.942970 6.390345 5.538265 6.723194 7.413420 20 H 5.760102 6.489149 5.894972 6.634139 7.152826 21 H 5.867185 6.075303 5.247188 6.161818 7.343864 22 O 3.357248 4.051347 3.709792 4.109920 4.750680 23 O 3.635555 4.004423 3.220799 4.500778 5.105098 24 H 4.220277 3.025694 1.840902 3.231627 5.417047 25 N 3.538529 2.491647 1.227380 2.978291 4.742061 26 H 3.430969 2.939201 1.812635 3.453097 4.809610 27 C 4.417694 3.296556 2.232086 3.960059 5.418461 28 H 4.823511 3.378150 2.522846 3.944129 5.610529 29 H 4.130899 3.330804 2.513037 4.168494 5.031984 30 H 5.336605 4.320488 3.166793 4.932673 6.429768 6 7 8 9 10 6 H 0.000000 7 H 1.774810 0.000000 8 H 1.775201 1.781756 0.000000 9 C 5.822426 5.667694 5.970784 0.000000 10 N 3.347898 2.758760 2.752349 3.483284 0.000000 11 H 4.138046 3.678074 3.722295 2.545630 1.024655 12 C 3.950287 3.224360 2.677611 4.622182 1.451060 13 H 5.004605 4.174422 3.762064 4.555591 2.069234 14 H 3.960746 3.664495 2.559992 5.084938 2.123684 15 H 3.887858 2.820497 2.442844 5.468982 2.109956 16 O 2.509699 2.765322 3.270014 3.420723 2.288282 17 H 3.521519 3.621424 4.099741 2.433626 2.417418 18 C 7.287924 7.104448 7.486116 1.519454 4.949200 19 H 7.950076 7.635672 7.932078 2.166161 5.271987 20 H 7.542513 7.257179 7.880369 2.153576 5.385331 21 H 7.648754 7.699740 7.963536 2.136992 5.585035 22 O 5.031541 5.032484 5.515524 1.254400 3.376649 23 O 5.719773 5.468579 5.499292 1.262553 2.897690 24 H 5.635613 6.293633 5.529645 3.740055 4.220337 25 N 5.121995 5.575493 4.785950 3.484483 3.350224 26 H 5.295633 5.488504 4.994833 2.543701 3.002372 27 C 5.923400 6.243617 5.179283 4.597388 3.973516 28 H 5.995688 6.533996 5.242212 5.516099 4.597908 29 H 5.701037 5.751539 4.693350 4.696088 3.450849 30 H 6.955198 7.207761 6.226431 4.791140 4.769797 11 12 13 14 15 11 H 0.000000 12 C 2.098359 0.000000 13 H 2.270303 1.090117 0.000000 14 H 2.695447 1.096947 1.778365 0.000000 15 H 2.940283 1.092673 1.763451 1.776628 0.000000 16 O 2.487592 3.626486 4.352349 3.966116 4.052708 17 H 2.175072 3.846894 4.351435 4.255865 4.443246 18 C 3.981942 6.013191 5.791341 6.495472 6.855318 19 H 4.261735 6.135207 5.723084 6.628891 6.996898 20 H 4.495848 6.542774 6.360740 7.139034 7.274047 21 H 4.636201 6.666645 6.515429 7.010837 7.568602 22 O 2.690063 4.733704 4.936451 5.191243 5.461130 23 O 1.878261 3.743082 3.519472 4.150453 4.687653 24 H 3.740296 4.737311 4.938173 4.329073 5.765018 25 N 2.917947 3.748663 3.930946 3.362316 4.792960 26 H 2.299629 3.591124 3.606252 3.507922 4.658010 27 C 3.661257 3.824178 3.803099 3.208936 4.848046 28 H 4.464725 4.342985 4.487338 3.509179 5.266552 29 H 3.262829 2.988295 2.853093 2.397052 3.976980 30 H 4.288089 4.630880 4.396153 4.125595 5.674711 16 17 18 19 20 16 O 0.000000 17 H 1.023497 0.000000 18 C 4.828287 3.810124 0.000000 19 H 5.569937 4.583595 1.089646 0.000000 20 H 5.044787 4.045528 1.091282 1.791281 0.000000 21 H 5.210664 4.202455 1.094457 1.778344 1.762044 22 O 2.530639 1.512242 2.368593 3.264341 2.593595 23 O 3.612227 2.813020 2.388884 2.522665 3.186305 24 H 4.320493 3.951590 4.684343 5.007663 5.623076 25 N 3.877675 3.573781 4.623168 4.871593 5.538834 26 H 3.641037 3.118033 3.680091 3.888285 4.598796 27 C 5.057956 4.849072 5.632270 5.636134 6.608102 28 H 5.516324 5.458657 6.588493 6.659371 7.554562 29 H 4.979882 4.847162 5.819368 5.750579 6.730398 30 H 5.875149 5.518994 5.571217 5.412226 6.614585 21 22 23 24 25 21 H 0.000000 22 O 2.754373 0.000000 23 O 3.000039 2.232383 0.000000 24 H 4.478699 3.978410 3.291973 0.000000 25 N 4.657109 3.783597 2.780182 1.015092 0.000000 26 H 3.849594 3.052620 1.754079 1.656500 1.036896 27 C 5.728707 5.090177 3.617882 2.063629 1.471107 28 H 6.601597 5.863530 4.618236 2.436071 2.105247 29 H 6.110345 5.214451 3.572211 2.946215 2.092166 30 H 5.598563 5.487409 3.798492 2.425607 2.128923 26 27 28 29 30 26 H 0.000000 27 C 2.079053 0.000000 28 H 2.974417 1.090088 0.000000 29 H 2.394281 1.089616 1.770553 0.000000 30 H 2.461454 1.091054 1.780944 1.773265 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470261 -1.012289 -0.104963 2 8 0 -1.695789 0.468119 -1.200450 3 1 0 -0.700275 1.239248 -1.068228 4 1 0 -1.681805 0.085036 -2.082115 5 6 0 -2.899790 -1.480131 -0.108306 6 1 0 -3.159477 -1.826537 -1.107405 7 1 0 -2.987450 -2.317850 0.589347 8 1 0 -3.584487 -0.688105 0.186689 9 6 0 2.384944 -0.567222 0.147255 10 7 0 -0.978628 -0.483632 1.048732 11 1 0 0.015715 -0.238129 1.018281 12 6 0 -1.798281 0.395983 1.861151 13 1 0 -1.165887 0.832710 2.634263 14 1 0 -2.246417 1.205438 1.271872 15 1 0 -2.600272 -0.155222 2.358058 16 8 0 -0.667474 -1.775288 -0.814342 17 1 0 0.325628 -1.574310 -0.669769 18 6 0 3.901143 -0.616736 0.233442 19 1 0 4.270062 0.011420 1.043779 20 1 0 4.235243 -1.646930 0.367504 21 1 0 4.316301 -0.257780 -0.713463 22 8 0 1.827859 -1.430149 -0.572838 23 8 0 1.784092 0.347192 0.777228 24 1 0 0.719701 2.216100 -1.715029 25 7 0 0.242005 1.994079 -0.847317 26 1 0 0.902874 1.461205 -0.251959 27 6 0 -0.203365 3.219411 -0.165874 28 1 0 -0.941170 3.734144 -0.781492 29 1 0 -0.670185 2.942806 0.779023 30 1 0 0.632413 3.890542 0.037738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9540150 0.6004701 0.4681212 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 835.8493276195 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 835.8282113085 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= 1.87D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999988 -0.004451 -0.001841 -0.000617 Ang= -0.56 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-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= 13790208. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2129 1507. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1595 736. Error on total polarization charges = 0.00567 SCF Done: E(RwB97XD) = -649.902853976 A.U. after 15 cycles NFock= 15 Conv=0.57D-10 -V/T= 2.0035 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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.81D+01 1.62D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 4.31D+00 3.81D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 8.58D-02 3.38D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 5.29D-04 2.89D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.36D-06 1.55D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.66D-08 1.29D-05. 79 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 8.52D-11 1.17D-06. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 4.00D-13 6.70D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.94D-15 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 638 with 93 vectors. Isotropic polarizability for W= 0.000000 119.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24656 -19.21516 -19.19051 -19.18957 -14.47092 Alpha occ. eigenvalues -- -14.43215 -10.42403 -10.37600 -10.32578 -10.31044 Alpha occ. eigenvalues -- -10.28025 -10.26263 -1.17298 -1.14057 -1.07161 Alpha occ. eigenvalues -- -1.04767 -1.03212 -1.01965 -0.85093 -0.81244 Alpha occ. eigenvalues -- -0.79796 -0.79384 -0.69380 -0.65282 -0.63684 Alpha occ. eigenvalues -- -0.62324 -0.59499 -0.57751 -0.57361 -0.55958 Alpha occ. eigenvalues -- -0.52909 -0.52398 -0.52132 -0.51824 -0.51125 Alpha occ. eigenvalues -- -0.50614 -0.48574 -0.48253 -0.48027 -0.46772 Alpha occ. eigenvalues -- -0.46589 -0.46274 -0.44187 -0.43385 -0.36971 Alpha occ. eigenvalues -- -0.36466 -0.34612 -0.33774 -0.33035 -0.32406 Alpha virt. eigenvalues -- 0.10189 0.11575 0.12055 0.13297 0.13851 Alpha virt. eigenvalues -- 0.15124 0.16775 0.17119 0.17804 0.18583 Alpha virt. eigenvalues -- 0.19818 0.20778 0.20981 0.21275 0.22013 Alpha virt. eigenvalues -- 0.23053 0.23813 0.24392 0.26507 0.27257 Alpha virt. eigenvalues -- 0.28950 0.30599 0.31476 0.33994 0.35502 Alpha virt. eigenvalues -- 0.36532 0.37833 0.38109 0.39163 0.39890 Alpha virt. eigenvalues -- 0.40764 0.40989 0.42045 0.42238 0.43419 Alpha virt. eigenvalues -- 0.45600 0.46828 0.48311 0.49193 0.51114 Alpha virt. eigenvalues -- 0.51512 0.52229 0.54633 0.55925 0.57242 Alpha virt. eigenvalues -- 0.58261 0.59636 0.60114 0.62107 0.62763 Alpha virt. eigenvalues -- 0.63745 0.64703 0.65487 0.66091 0.66864 Alpha virt. eigenvalues -- 0.67322 0.67918 0.68043 0.68722 0.69628 Alpha virt. eigenvalues -- 0.69979 0.70978 0.72340 0.75581 0.76109 Alpha virt. eigenvalues -- 0.77734 0.78280 0.79682 0.83591 0.84286 Alpha virt. eigenvalues -- 0.86665 0.86835 0.88159 0.89200 0.91593 Alpha virt. eigenvalues -- 0.93775 0.95396 0.98088 1.01621 1.02254 Alpha virt. eigenvalues -- 1.04213 1.06738 1.07851 1.10539 1.12585 Alpha virt. eigenvalues -- 1.13296 1.14949 1.18146 1.21320 1.21930 Alpha virt. eigenvalues -- 1.23279 1.25196 1.27155 1.29055 1.31688 Alpha virt. eigenvalues -- 1.33326 1.34289 1.38546 1.39532 1.43820 Alpha virt. eigenvalues -- 1.44828 1.45784 1.48003 1.49610 1.50686 Alpha virt. eigenvalues -- 1.50912 1.52111 1.52915 1.53782 1.55222 Alpha virt. eigenvalues -- 1.55422 1.57525 1.57813 1.58444 1.59647 Alpha virt. eigenvalues -- 1.60032 1.60293 1.61087 1.61640 1.62813 Alpha virt. eigenvalues -- 1.63777 1.65226 1.66404 1.66846 1.67497 Alpha virt. eigenvalues -- 1.69339 1.71615 1.73352 1.74511 1.76279 Alpha virt. eigenvalues -- 1.77501 1.79887 1.81891 1.82660 1.84406 Alpha virt. eigenvalues -- 1.87156 1.87526 1.89824 1.90738 1.91932 Alpha virt. eigenvalues -- 1.92861 1.93645 1.94771 1.96132 1.97715 Alpha virt. eigenvalues -- 2.00141 2.01055 2.02451 2.05473 2.08300 Alpha virt. eigenvalues -- 2.09836 2.13501 2.14763 2.15762 2.17356 Alpha virt. eigenvalues -- 2.19856 2.22070 2.23419 2.24385 2.25787 Alpha virt. eigenvalues -- 2.27463 2.30592 2.33928 2.38888 2.40414 Alpha virt. eigenvalues -- 2.42214 2.44464 2.45637 2.47219 2.48009 Alpha virt. eigenvalues -- 2.48604 2.49981 2.51303 2.53613 2.54089 Alpha virt. eigenvalues -- 2.54777 2.56048 2.56459 2.57019 2.59081 Alpha virt. eigenvalues -- 2.60487 2.61852 2.63542 2.63947 2.65162 Alpha virt. eigenvalues -- 2.65278 2.66502 2.68107 2.69231 2.71595 Alpha virt. eigenvalues -- 2.73341 2.73503 2.75827 2.78806 2.79532 Alpha virt. eigenvalues -- 2.81967 2.84757 2.86185 2.87501 2.90985 Alpha virt. eigenvalues -- 2.93191 2.95204 2.97671 2.99348 3.00712 Alpha virt. eigenvalues -- 3.03319 3.04158 3.05956 3.11347 3.14945 Alpha virt. eigenvalues -- 3.15854 3.16612 3.20150 3.20996 3.24125 Alpha virt. eigenvalues -- 3.26488 3.27054 3.29294 3.35635 3.39285 Alpha virt. eigenvalues -- 3.39852 3.42729 3.45300 3.48584 3.49480 Alpha virt. eigenvalues -- 3.56571 3.62633 3.65100 3.73118 3.74311 Alpha virt. eigenvalues -- 3.84148 3.87406 3.88206 3.89019 3.89181 Alpha virt. eigenvalues -- 3.89299 3.91065 3.95477 3.95880 3.99041 Alpha virt. eigenvalues -- 4.02711 4.10965 4.14789 4.24747 4.28659 Alpha virt. eigenvalues -- 4.64161 4.80559 4.90583 4.95375 4.98255 Alpha virt. eigenvalues -- 5.02926 5.05763 5.11411 5.15226 5.19893 Alpha virt. eigenvalues -- 5.25829 5.46036 5.50257 5.69079 5.77508 Alpha virt. eigenvalues -- 5.93420 6.00245 23.84904 23.93160 23.99579 Alpha virt. eigenvalues -- 24.02821 24.06461 24.07101 35.66584 35.73592 Alpha virt. eigenvalues -- 50.05434 50.08585 50.11420 50.16321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.699640 0.091231 -0.007663 -0.011048 0.341875 -0.023646 2 O 0.091231 8.278958 0.169823 0.295121 -0.042161 0.000532 3 H -0.007663 0.169823 0.345362 -0.013861 0.002903 -0.000244 4 H -0.011048 0.295121 -0.013861 0.441889 -0.002398 0.001092 5 C 0.341875 -0.042161 0.002903 -0.002398 4.918079 0.394847 6 H -0.023646 0.000532 -0.000244 0.001092 0.394847 0.518789 7 H -0.040873 0.004789 -0.000303 -0.000231 0.395272 -0.015923 8 H -0.022196 0.001463 -0.000032 -0.000184 0.397182 -0.019636 9 C 0.004396 -0.000389 0.001117 -0.000019 0.000087 -0.000003 10 N 0.385082 -0.053384 0.001172 0.004386 -0.072939 0.005535 11 H -0.032131 0.003500 0.000667 -0.000433 0.004070 -0.000121 12 C -0.056469 -0.003501 -0.000708 0.000099 -0.006013 0.000086 13 H 0.005938 -0.000085 -0.000101 0.000027 0.000124 0.000006 14 H -0.013450 0.014260 -0.002342 -0.000608 -0.003827 0.000209 15 H -0.005596 -0.000699 0.000152 0.000004 0.003866 -0.000042 16 O 0.386734 -0.050773 0.003966 0.008378 -0.057867 0.003560 17 H -0.035752 0.005851 0.000634 0.000021 0.002533 0.000180 18 C 0.000086 -0.000002 0.000052 -0.000001 0.000001 0.000000 19 H -0.000006 0.000000 -0.000005 0.000000 -0.000000 -0.000000 20 H -0.000007 -0.000000 -0.000003 0.000000 -0.000000 -0.000000 21 H -0.000008 0.000000 -0.000004 0.000000 -0.000000 -0.000000 22 O 0.001411 -0.000081 0.000552 -0.000027 -0.000002 0.000013 23 O 0.001706 -0.000048 -0.000267 -0.000046 0.000015 0.000004 24 H -0.000028 0.002794 -0.007341 -0.000161 -0.000001 -0.000001 25 N 0.000695 -0.111177 0.195178 0.007607 -0.000022 0.000031 26 H 0.001865 0.001731 -0.011377 0.000169 0.000029 -0.000008 27 C 0.000040 0.005468 -0.020753 -0.000365 -0.000011 -0.000000 28 H 0.000019 0.001877 -0.004183 0.000106 0.000004 -0.000001 29 H 0.000210 0.000086 -0.003252 -0.000004 0.000005 -0.000001 30 H -0.000024 -0.000214 0.003364 -0.000001 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.040873 -0.022196 0.004396 0.385082 -0.032131 -0.056469 2 O 0.004789 0.001463 -0.000389 -0.053384 0.003500 -0.003501 3 H -0.000303 -0.000032 0.001117 0.001172 0.000667 -0.000708 4 H -0.000231 -0.000184 -0.000019 0.004386 -0.000433 0.000099 5 C 0.395272 0.397182 0.000087 -0.072939 0.004070 -0.006013 6 H -0.015923 -0.019636 -0.000003 0.005535 -0.000121 0.000086 7 H 0.531693 -0.021305 -0.000003 0.002469 0.000030 -0.000934 8 H -0.021305 0.525662 0.000000 -0.003049 -0.000209 0.001900 9 C -0.000003 0.000000 4.531598 -0.001377 -0.006762 0.000323 10 N 0.002469 -0.003049 -0.001377 6.665993 0.341746 0.296159 11 H 0.000030 -0.000209 -0.006762 0.341746 0.420461 -0.032245 12 C -0.000934 0.001900 0.000323 0.296159 -0.032245 4.817515 13 H -0.000084 0.000511 0.000028 -0.020223 -0.010776 0.405804 14 H 0.000739 -0.000505 0.000004 -0.046445 0.003672 0.405202 15 H -0.000197 -0.001912 -0.000011 -0.035241 0.002670 0.413477 16 O 0.000662 0.003497 0.001668 -0.058232 -0.004279 0.003135 17 H -0.000337 -0.000167 -0.014677 -0.000568 0.006269 -0.000490 18 C -0.000000 0.000000 0.331196 -0.000257 0.002930 0.000003 19 H -0.000000 -0.000000 -0.036011 0.000023 -0.000112 -0.000002 20 H 0.000000 -0.000000 -0.031352 0.000036 -0.000461 0.000000 21 H -0.000000 -0.000000 -0.021572 0.000003 0.000014 -0.000000 22 O 0.000009 0.000012 0.487401 0.000470 -0.000446 0.000038 23 O -0.000001 0.000003 0.455173 -0.028493 0.067228 -0.000408 24 H -0.000001 -0.000001 0.000412 0.000017 0.000105 0.000004 25 N 0.000032 -0.000012 0.001811 -0.000130 -0.000064 0.000477 26 H -0.000004 -0.000010 -0.012688 0.002347 -0.003796 -0.000416 27 C -0.000001 0.000018 0.000181 -0.000358 -0.000205 -0.000967 28 H -0.000001 0.000014 -0.000018 0.000079 -0.000060 -0.000103 29 H -0.000003 -0.000026 -0.000014 0.000142 0.000226 0.001456 30 H 0.000000 0.000001 0.000041 -0.000014 -0.000035 0.000046 13 14 15 16 17 18 1 C 0.005938 -0.013450 -0.005596 0.386734 -0.035752 0.000086 2 O -0.000085 0.014260 -0.000699 -0.050773 0.005851 -0.000002 3 H -0.000101 -0.002342 0.000152 0.003966 0.000634 0.000052 4 H 0.000027 -0.000608 0.000004 0.008378 0.000021 -0.000001 5 C 0.000124 -0.003827 0.003866 -0.057867 0.002533 0.000001 6 H 0.000006 0.000209 -0.000042 0.003560 0.000180 0.000000 7 H -0.000084 0.000739 -0.000197 0.000662 -0.000337 -0.000000 8 H 0.000511 -0.000505 -0.001912 0.003497 -0.000167 0.000000 9 C 0.000028 0.000004 -0.000011 0.001668 -0.014677 0.331196 10 N -0.020223 -0.046445 -0.035241 -0.058232 -0.000568 -0.000257 11 H -0.010776 0.003672 0.002670 -0.004279 0.006269 0.002930 12 C 0.405804 0.405202 0.413477 0.003135 -0.000490 0.000003 13 H 0.525271 -0.027806 -0.020850 -0.000171 0.000009 -0.000002 14 H -0.027806 0.585381 -0.040069 0.000074 0.000054 -0.000001 15 H -0.020850 -0.040069 0.543730 0.000008 -0.000064 -0.000000 16 O -0.000171 0.000074 0.000008 7.880995 0.296664 -0.000124 17 H 0.000009 0.000054 -0.000064 0.296664 0.333544 0.002365 18 C -0.000002 -0.000001 -0.000000 -0.000124 0.002365 5.002586 19 H 0.000002 0.000000 0.000000 0.000013 -0.000221 0.385575 20 H -0.000001 0.000000 0.000000 0.000012 0.000035 0.390755 21 H 0.000000 0.000000 0.000000 0.000008 -0.000083 0.388319 22 O 0.000009 -0.000010 -0.000001 -0.046121 0.105106 -0.089133 23 O 0.000990 -0.000187 -0.000081 -0.000251 0.001682 -0.084887 24 H -0.000002 -0.000049 0.000001 -0.000060 0.000101 0.000033 25 N 0.000031 0.000550 0.000008 -0.000472 -0.000015 -0.000360 26 H 0.000048 -0.000580 0.000067 -0.000055 0.000300 0.000715 27 C -0.000041 0.000678 0.000062 0.000006 -0.000019 0.000021 28 H 0.000015 0.000053 -0.000004 0.000005 -0.000009 -0.000001 29 H 0.000793 -0.001033 0.000150 -0.000013 0.000031 0.000009 30 H -0.000013 0.000211 -0.000005 0.000000 -0.000009 -0.000005 19 20 21 22 23 24 1 C -0.000006 -0.000007 -0.000008 0.001411 0.001706 -0.000028 2 O 0.000000 -0.000000 0.000000 -0.000081 -0.000048 0.002794 3 H -0.000005 -0.000003 -0.000004 0.000552 -0.000267 -0.007341 4 H 0.000000 0.000000 0.000000 -0.000027 -0.000046 -0.000161 5 C -0.000000 -0.000000 -0.000000 -0.000002 0.000015 -0.000001 6 H -0.000000 -0.000000 -0.000000 0.000013 0.000004 -0.000001 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000012 0.000003 -0.000001 9 C -0.036011 -0.031352 -0.021572 0.487401 0.455173 0.000412 10 N 0.000023 0.000036 0.000003 0.000470 -0.028493 0.000017 11 H -0.000112 -0.000461 0.000014 -0.000446 0.067228 0.000105 12 C -0.000002 0.000000 -0.000000 0.000038 -0.000408 0.000004 13 H 0.000002 -0.000001 0.000000 0.000009 0.000990 -0.000002 14 H 0.000000 0.000000 0.000000 -0.000010 -0.000187 -0.000049 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000081 0.000001 16 O 0.000013 0.000012 0.000008 -0.046121 -0.000251 -0.000060 17 H -0.000221 0.000035 -0.000083 0.105106 0.001682 0.000101 18 C 0.385575 0.390755 0.388319 -0.089133 -0.084887 0.000033 19 H 0.548483 -0.019871 -0.019010 0.004870 0.011462 -0.000014 20 H -0.019871 0.535816 -0.019074 0.006765 0.003161 -0.000002 21 H -0.019010 -0.019074 0.539372 0.001820 0.000528 0.000013 22 O 0.004870 0.006765 0.001820 8.128469 -0.096330 -0.000019 23 O 0.011462 0.003161 0.000528 -0.096330 8.171830 0.000216 24 H -0.000014 -0.000002 0.000013 -0.000019 0.000216 0.438048 25 N 0.000002 -0.000006 0.000155 0.000382 -0.034461 0.360755 26 H 0.000223 0.000158 -0.000784 0.000503 0.070122 -0.018088 27 C -0.000003 -0.000001 -0.000003 0.000005 0.000899 -0.029355 28 H 0.000000 -0.000000 0.000000 0.000000 -0.000066 -0.004747 29 H -0.000002 -0.000000 -0.000001 -0.000003 0.000627 0.006853 30 H 0.000006 0.000000 0.000001 0.000001 0.000183 -0.005474 25 26 27 28 29 30 1 C 0.000695 0.001865 0.000040 0.000019 0.000210 -0.000024 2 O -0.111177 0.001731 0.005468 0.001877 0.000086 -0.000214 3 H 0.195178 -0.011377 -0.020753 -0.004183 -0.003252 0.003364 4 H 0.007607 0.000169 -0.000365 0.000106 -0.000004 -0.000001 5 C -0.000022 0.000029 -0.000011 0.000004 0.000005 -0.000000 6 H 0.000031 -0.000008 -0.000000 -0.000001 -0.000001 0.000000 7 H 0.000032 -0.000004 -0.000001 -0.000001 -0.000003 0.000000 8 H -0.000012 -0.000010 0.000018 0.000014 -0.000026 0.000001 9 C 0.001811 -0.012688 0.000181 -0.000018 -0.000014 0.000041 10 N -0.000130 0.002347 -0.000358 0.000079 0.000142 -0.000014 11 H -0.000064 -0.003796 -0.000205 -0.000060 0.000226 -0.000035 12 C 0.000477 -0.000416 -0.000967 -0.000103 0.001456 0.000046 13 H 0.000031 0.000048 -0.000041 0.000015 0.000793 -0.000013 14 H 0.000550 -0.000580 0.000678 0.000053 -0.001033 0.000211 15 H 0.000008 0.000067 0.000062 -0.000004 0.000150 -0.000005 16 O -0.000472 -0.000055 0.000006 0.000005 -0.000013 0.000000 17 H -0.000015 0.000300 -0.000019 -0.000009 0.000031 -0.000009 18 C -0.000360 0.000715 0.000021 -0.000001 0.000009 -0.000005 19 H 0.000002 0.000223 -0.000003 0.000000 -0.000002 0.000006 20 H -0.000006 0.000158 -0.000001 -0.000000 -0.000000 0.000000 21 H 0.000155 -0.000784 -0.000003 0.000000 -0.000001 0.000001 22 O 0.000382 0.000503 0.000005 0.000000 -0.000003 0.000001 23 O -0.034461 0.070122 0.000899 -0.000066 0.000627 0.000183 24 H 0.360755 -0.018088 -0.029355 -0.004747 0.006853 -0.005474 25 N 6.556966 0.318055 0.267644 -0.027711 -0.030669 -0.024409 26 H 0.318055 0.409132 -0.031774 0.006580 -0.005701 -0.005802 27 C 0.267644 -0.031774 4.809434 0.409960 0.409193 0.411761 28 H -0.027711 0.006580 0.409960 0.522079 -0.023023 -0.025010 29 H -0.030669 -0.005701 0.409193 -0.023023 0.519731 -0.025220 30 H -0.024409 -0.005802 0.411761 -0.025010 -0.025220 0.526142 Mulliken charges: 1 1 C 0.327968 2 O -0.614969 3 H 0.347498 4 H 0.270487 5 C -0.275650 6 H 0.134741 7 H 0.144506 8 H 0.138983 9 C 0.309458 10 N -0.384950 11 H 0.238549 12 C -0.243466 13 H 0.140548 14 H 0.125825 15 H 0.140576 16 O -0.370967 17 H 0.297032 18 C -0.329872 19 H 0.124598 20 H 0.134041 21 H 0.130306 22 O -0.505663 23 O -0.540304 24 H 0.255992 25 N -0.480870 26 H 0.279040 27 C -0.231512 28 H 0.144145 29 H 0.149455 30 H 0.144477 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.327968 2 O -0.344482 5 C 0.142579 9 C 0.309458 10 N -0.146402 12 C 0.163484 16 O -0.073935 18 C 0.059072 22 O -0.505663 23 O -0.540304 25 N 0.401660 27 C 0.206564 APT charges: 1 1 C 1.723890 2 O -1.260220 3 H 0.811498 4 H 0.246721 5 C -0.074388 6 H 0.026354 7 H 0.001573 8 H 0.024116 9 C 1.417881 10 N -0.955250 11 H 0.393303 12 C 0.371977 13 H 0.012896 14 H -0.036981 15 H -0.024826 16 O -1.143639 17 H 0.774236 18 C -0.097796 19 H -0.005333 20 H 0.005943 21 H 0.005990 22 O -1.164755 23 O -1.235565 24 H 0.182416 25 N -0.721341 26 H 0.425197 27 C 0.296274 28 H -0.000112 29 H 0.017052 30 H -0.017111 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723890 2 O -1.013498 5 C -0.022345 9 C 1.417881 10 N -0.561946 12 C 0.323065 16 O -0.369402 18 C -0.091197 22 O -1.164755 23 O -1.235565 25 N 0.697770 27 C 0.296102 Electronic spatial extent (au): = 2698.3955 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6284 Y= 5.8131 Z= -1.0035 Tot= 6.4581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.3077 YY= -69.7835 ZZ= -70.2708 XY= 5.0945 XZ= -3.7615 YZ= -6.1788 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1870 YY= 1.3372 ZZ= 0.8498 XY= 5.0945 XZ= -3.7615 YZ= -6.1788 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8493 YYY= 48.4322 ZZZ= -21.1978 XYY= -4.5517 XXY= -7.4610 XXZ= -0.2666 XZZ= -9.5257 YZZ= 11.4270 YYZ= -4.4382 XYZ= -11.5168 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1897.0133 YYYY= -993.4747 ZZZZ= -404.9856 XXXY= 22.3203 XXXZ= -8.1914 YYYX= 11.7142 YYYZ= -38.7140 ZZZX= 10.6231 ZZZY= -9.1455 XXYY= -500.6794 XXZZ= -387.6082 YYZZ= -246.5110 XXYZ= -11.0642 YYXZ= 1.1488 ZZXY= 8.5498 N-N= 8.358282113085D+02 E-N=-3.196002995709D+03 KE= 6.476584140271D+02 Exact polarizability: 129.606 2.577 118.933 0.156 5.498 109.040 Approx polarizability: 109.930 0.269 111.361 1.315 8.001 107.662 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052430 -0.000141647 0.000049988 2 8 0.000212531 -0.000298922 -0.001018693 3 1 -0.000093706 -0.000158135 -0.000119448 4 1 -0.000089035 0.000697579 0.001126658 5 6 -0.000028818 -0.000019690 0.000003968 6 1 0.000022825 0.000074795 0.000080719 7 1 0.000015325 0.000112588 -0.000150615 8 1 0.000123746 -0.000109539 -0.000021892 9 6 -0.000011853 -0.000137368 -0.000128496 10 7 -0.000124129 0.000190735 0.000032342 11 1 -0.000017731 -0.000003675 0.000037381 12 6 0.000013634 -0.000069557 -0.000100767 13 1 0.000014007 -0.000064299 -0.000018296 14 1 0.000089637 -0.000210844 0.000167029 15 1 0.000115981 -0.000011014 -0.000060869 16 8 -0.000148682 0.000242193 0.000093649 17 1 -0.000004367 0.000045280 -0.000010421 18 6 -0.000074679 0.000025652 -0.000124584 19 1 -0.000215335 -0.000190139 -0.000155758 20 1 -0.000048393 0.000203302 -0.000068206 21 1 -0.000108415 -0.000149098 0.000439472 22 8 0.000429931 0.000369360 0.000251820 23 8 0.000100096 -0.000051851 -0.000064553 24 1 -0.000060861 -0.000075912 -0.000016217 25 7 -0.000087518 -0.000060750 -0.000038127 26 1 -0.000008864 -0.000038729 -0.000024976 27 6 -0.000004262 0.000018607 -0.000040041 28 1 -0.000003249 -0.000085089 -0.000006717 29 1 -0.000004228 -0.000041598 -0.000051871 30 1 -0.000056018 -0.000062238 -0.000062479 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126658 RMS 0.000217076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07554 0.00014 0.00024 0.00032 0.00074 Eigenvalues --- 0.00088 0.00102 0.00141 0.00160 0.00203 Eigenvalues --- 0.00261 0.00299 0.00441 0.00566 0.00753 Eigenvalues --- 0.00873 0.01175 0.01390 0.01526 0.01761 Eigenvalues --- 0.02397 0.02821 0.03183 0.03423 0.03848 Eigenvalues --- 0.04297 0.04493 0.04778 0.05005 0.05320 Eigenvalues --- 0.05691 0.06482 0.07114 0.07901 0.08146 Eigenvalues --- 0.08297 0.08896 0.09542 0.09563 0.09726 Eigenvalues --- 0.09954 0.10277 0.10438 0.10661 0.11397 Eigenvalues --- 0.11914 0.12682 0.13485 0.14508 0.15385 Eigenvalues --- 0.15675 0.17393 0.17735 0.19342 0.21488 Eigenvalues --- 0.23088 0.23816 0.24246 0.29165 0.32606 Eigenvalues --- 0.39611 0.40820 0.44094 0.52956 0.62389 Eigenvalues --- 0.64209 0.65349 0.72522 0.77015 0.78022 Eigenvalues --- 0.80971 0.82983 0.84046 0.85526 0.86230 Eigenvalues --- 0.86969 0.89898 0.93983 1.05529 1.07545 Eigenvalues --- 1.09092 1.10925 1.15965 1.37963 Eigenvectors required to have negative eigenvalues: X3 Y2 Y3 Y1 Z1 1 0.56015 -0.40192 0.34578 0.32340 -0.31449 Z2 Z3 Y4 Z4 X17 1 0.24541 0.17382 -0.12840 0.09754 -0.09644 RFO step: Lambda0=9.740476926D-07 Lambda=-1.54643088D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.569 B after Tr= 0.000923 0.005412 -0.003611 Rot= 1.000000 -0.000292 -0.000160 -0.000187 Ang= -0.04 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.89474 0.00005 0.00000 0.00285 0.00434 -2.89041 Y1 -1.63815 -0.00014 0.00000 0.01152 0.01593 -1.62222 Z1 -0.13883 0.00005 0.00000 -0.00724 -0.01088 -0.14971 X2 -3.08983 0.00021 0.00000 -0.04385 -0.04408 -3.13391 Y2 1.06684 -0.00030 0.00000 0.03446 0.04007 1.10691 Z2 -2.36112 -0.00102 0.00000 0.02326 0.02130 -2.33982 X3 -1.10248 -0.00009 0.00000 -0.02000 -0.02067 -1.12314 Y3 2.38569 -0.00016 0.00000 0.00248 0.00875 2.39445 Z3 -2.17116 -0.00012 0.00000 -0.01383 -0.01568 -2.18685 X4 -3.10991 -0.00009 0.00000 -0.09921 -0.09967 -3.20958 Y4 0.25321 0.00070 0.00000 0.05638 0.06291 0.31612 Z4 -3.98539 0.00113 0.00000 0.01449 0.01208 -3.97331 X5 -5.65665 -0.00003 0.00000 0.00875 0.01051 -5.64614 Y5 -2.30974 -0.00002 0.00000 -0.01167 -0.00830 -2.31804 Z5 -0.12484 0.00000 0.00000 0.01075 0.00758 -0.11726 X6 -6.18561 0.00002 0.00000 -0.00319 -0.00177 -6.18738 Y6 -3.02650 0.00007 0.00000 0.00625 0.01050 -3.01599 Z6 -1.97968 0.00008 0.00000 0.00736 0.00396 -1.97573 X7 -5.95270 0.00002 0.00000 0.03394 0.03670 -5.91601 Y7 -3.80094 0.00011 0.00000 -0.03082 -0.02836 -3.82930 Z7 1.27526 -0.00015 0.00000 -0.00483 -0.00879 1.26647 X8 -6.83351 0.00012 0.00000 0.00046 0.00177 -6.83174 Y8 -0.68928 -0.00011 0.00000 -0.02677 -0.02413 -0.71341 Z8 0.33792 -0.00002 0.00000 0.04131 0.03946 0.37738 X9 4.43093 -0.00001 0.00000 0.00527 0.00680 4.43773 Y9 -1.33819 -0.00014 0.00000 0.01741 0.02427 -1.31392 Z9 0.36558 -0.00013 0.00000 -0.00052 -0.00631 0.35927 X10 -1.90375 -0.00012 0.00000 0.01371 0.01549 -1.88827 Y10 -0.59649 0.00019 0.00000 -0.00149 0.00205 -0.59444 Z10 1.99358 0.00003 0.00000 -0.00664 -0.01000 1.98358 X11 0.00598 -0.00002 0.00000 0.01138 0.01302 0.01899 Y11 -0.28307 -0.00000 0.00000 0.00845 0.01275 -0.27032 Z11 1.93015 0.00004 0.00000 -0.01431 -0.01809 1.91206 X12 -3.32780 0.00001 0.00000 0.01502 0.01658 -3.31122 Y12 1.26183 -0.00007 0.00000 -0.02803 -0.02587 1.23596 Z12 3.42114 -0.00010 0.00000 0.02820 0.02637 3.44750 X13 -2.08086 0.00001 0.00000 0.02164 0.02337 -2.05750 Y13 2.07074 -0.00006 0.00000 -0.04218 -0.04039 2.03035 Z13 4.84750 -0.00002 0.00000 0.03027 0.02850 4.87601 X14 -4.04653 0.00009 0.00000 0.00057 0.00119 -4.04534 Y14 2.78932 -0.00021 0.00000 -0.01555 -0.01298 2.77635 Z14 2.21814 0.00017 0.00000 0.05365 0.05296 2.27109 X15 -4.92528 0.00012 0.00000 0.02622 0.02843 -4.89686 Y15 0.39330 -0.00001 0.00000 -0.04900 -0.04801 0.34529 Z15 4.39956 -0.00006 0.00000 0.02743 0.02558 4.42515 X16 -1.48649 -0.00015 0.00000 0.00564 0.00732 -1.47918 Y16 -3.26400 0.00024 0.00000 0.03726 0.04295 -3.22105 Z16 -1.38418 0.00009 0.00000 -0.03735 -0.04238 -1.42655 X17 0.41239 -0.00000 0.00000 0.00480 0.00647 0.41886 Y17 -3.01611 0.00005 0.00000 0.04395 0.05019 -2.96592 Z17 -1.11284 -0.00001 0.00000 -0.04373 -0.04921 -1.16205 X18 7.27916 -0.00007 0.00000 -0.00477 -0.00303 7.27613 Y18 -1.64400 0.00003 0.00000 -0.02728 -0.01951 -1.66351 Z18 0.56231 -0.00012 0.00000 0.06064 0.05373 0.61604 X19 8.05743 -0.00022 0.00000 -0.02184 -0.02006 8.03737 Y19 -0.43262 -0.00019 0.00000 -0.05446 -0.04728 -0.47991 Z19 2.03435 -0.00016 0.00000 0.09130 0.08484 2.11919 X20 7.75571 -0.00005 0.00000 -0.04225 -0.03965 7.71607 Y20 -3.61704 0.00020 0.00000 -0.03786 -0.03014 -3.64717 Z20 0.92669 -0.00007 0.00000 0.05009 0.04188 0.96857 X21 8.12465 -0.00011 0.00000 0.04487 0.04584 8.17050 Y21 -1.12702 -0.00015 0.00000 -0.02010 -0.01095 -1.13797 Z21 -1.25302 0.00044 0.00000 0.08666 0.07977 -1.17325 X22 3.26265 0.00043 0.00000 0.00823 0.00993 3.27258 Y22 -2.95442 0.00037 0.00000 0.04589 0.05308 -2.90134 Z22 -0.91585 0.00025 0.00000 -0.03865 -0.04500 -0.96085 X23 3.42626 0.00010 0.00000 0.00996 0.01113 3.43738 Y23 0.53481 -0.00005 0.00000 0.02399 0.02984 0.56465 Z23 1.44953 -0.00006 0.00000 -0.00748 -0.01186 1.43767 X24 1.72350 -0.00006 0.00000 -0.01415 -0.01581 1.70769 Y24 3.94920 -0.00008 0.00000 -0.02512 -0.01702 3.93219 Z24 -3.46397 -0.00002 0.00000 -0.03939 -0.04125 -3.50522 X25 0.78120 -0.00009 0.00000 -0.00624 -0.00728 0.77391 Y25 3.69081 -0.00006 0.00000 -0.01571 -0.00893 3.68188 Z25 -1.81322 -0.00004 0.00000 -0.03361 -0.03532 -1.84854 X26 1.94129 -0.00001 0.00000 -0.00543 -0.00570 1.93558 Y26 2.65317 -0.00004 0.00000 -0.01561 -0.00909 2.64408 Z26 -0.62287 -0.00002 0.00000 -0.03345 -0.03613 -0.65900 X27 0.11456 -0.00000 0.00000 0.00486 0.00327 0.11783 Y27 6.13131 0.00002 0.00000 -0.01158 -0.00572 6.12559 Z27 -0.66087 -0.00004 0.00000 -0.03663 -0.03670 -0.69757 X28 -1.19291 -0.00000 0.00000 0.00250 0.00014 -1.19277 Y28 7.14397 -0.00009 0.00000 -0.01140 -0.00531 7.13866 Z28 -1.88908 -0.00001 0.00000 -0.03388 -0.03294 -1.92202 X29 -0.81614 -0.00000 0.00000 0.00964 0.00876 -0.80737 Y29 5.77660 -0.00004 0.00000 -0.00702 -0.00256 5.77403 Z29 1.14129 -0.00005 0.00000 -0.03308 -0.03306 1.10823 X30 1.78548 -0.00006 0.00000 0.00860 0.00668 1.79216 Y30 7.29274 -0.00006 0.00000 -0.01506 -0.00876 7.28398 Z30 -0.32908 -0.00006 0.00000 -0.04448 -0.04441 -0.37348 Item Value Threshold Converged? Maximum Force 0.001127 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.099670 0.001800 NO RMS Displacement 0.031356 0.001200 NO Predicted change in Energy=-6.943926D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529538 -0.858442 -0.079225 2 8 0 -1.658395 0.585750 -1.238179 3 1 0 -0.594342 1.267086 -1.157229 4 1 0 -1.698434 0.167284 -2.102583 5 6 0 -2.987807 -1.226653 -0.062051 6 1 0 -3.274219 -1.595995 -1.045509 7 1 0 -3.130616 -2.026380 0.670188 8 1 0 -3.615203 -0.377520 0.199699 9 6 0 2.348346 -0.695297 0.190116 10 7 0 -0.999227 -0.314563 1.049667 11 1 0 0.010051 -0.143046 1.011818 12 6 0 -1.752221 0.654040 1.824341 13 1 0 -1.088781 1.074414 2.580271 14 1 0 -2.140703 1.469180 1.201811 15 1 0 -2.591304 0.182721 2.341686 16 8 0 -0.782746 -1.704504 -0.754899 17 1 0 0.221652 -1.569497 -0.614933 18 6 0 3.850365 -0.880289 0.325993 19 1 0 4.253191 -0.253955 1.121429 20 1 0 4.083166 -1.930002 0.512545 21 1 0 4.323641 -0.602186 -0.620857 22 8 0 1.731777 -1.535323 -0.508462 23 8 0 1.818986 0.298799 0.760784 24 1 0 0.903673 2.080824 -1.854880 25 7 0 0.409537 1.948369 -0.978205 26 1 0 1.024267 1.399188 -0.348728 27 6 0 0.062353 3.241521 -0.369136 28 1 0 -0.631188 3.777618 -1.017090 29 1 0 -0.427244 3.055487 0.586451 30 1 0 0.948372 3.854515 -0.197639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.856198 0.000000 3 H 2.560187 1.266088 0.000000 4 H 2.274779 0.961204 1.822712 0.000000 5 C 1.504135 2.536813 3.625855 2.787349 0.000000 6 H 2.126405 2.721768 3.923195 2.590300 1.088868 7 H 2.118762 3.554227 4.540822 3.814652 1.093679 8 H 2.158491 2.612371 3.697511 3.044884 1.087734 9 C 3.890648 4.442418 3.784930 4.730427 5.368469 10 N 1.360673 2.545447 2.745166 3.264620 2.454033 11 H 2.018044 2.894364 2.656790 3.565771 3.363711 12 C 2.441466 3.064717 3.256727 3.957342 2.936351 13 H 3.317096 3.891505 3.774984 4.808710 3.985359 14 H 2.726243 2.639435 2.827922 3.579044 3.095553 15 H 2.841158 3.721315 4.172064 4.533099 2.814517 16 O 1.315315 2.499117 3.004615 2.481598 2.360228 17 H 1.964497 2.927132 3.001023 2.986008 3.274729 18 C 5.395187 5.911204 5.154279 6.146915 6.857926 19 H 5.936913 6.420257 5.568162 6.781854 7.401272 20 H 5.744640 6.508423 5.906657 6.683144 7.129062 21 H 5.883769 6.130011 5.288519 6.249239 7.359314 22 O 3.358361 4.065059 3.699355 4.148065 4.750688 23 O 3.641076 4.021239 3.231177 4.537445 5.109728 24 H 4.208652 3.029811 1.841992 3.239437 5.412694 25 N 3.527941 2.490112 1.226364 2.979939 4.739415 26 H 3.419276 2.940999 1.814117 3.465068 4.803537 27 C 4.407705 3.281665 2.225024 3.944128 5.418705 28 H 4.814528 3.360365 2.514710 3.918141 5.613242 29 H 4.120318 3.308263 2.503341 4.145907 5.031278 30 H 5.325977 4.308454 3.161577 4.922405 6.428854 6 7 8 9 10 6 H 0.000000 7 H 1.774674 0.000000 8 H 1.775244 1.781832 0.000000 9 C 5.826770 5.658735 5.972017 0.000000 10 N 3.347747 2.759917 2.751316 3.477072 0.000000 11 H 4.138850 3.677968 3.722497 2.539252 1.024447 12 C 3.951603 3.227491 2.678485 4.615847 1.450969 13 H 5.005348 4.175217 3.762719 4.545169 2.068823 14 H 3.966182 3.671715 2.566843 5.085277 2.123171 15 H 3.886295 2.822214 2.439334 5.458966 2.109814 16 O 2.510710 2.765317 3.270315 3.422760 2.288068 17 H 3.522387 3.619113 4.099499 2.436218 2.415843 18 C 7.290607 7.082803 7.483544 1.519456 4.935817 19 H 7.947238 7.606952 7.923161 2.165771 5.253258 20 H 7.527962 7.216149 7.859578 2.153615 5.359931 21 H 7.674338 7.698122 7.984299 2.137320 5.586260 22 O 5.035086 5.027248 5.516538 1.254516 3.372892 23 O 5.726576 5.469299 5.504783 1.262581 2.898619 24 H 5.623954 6.286540 5.539403 3.738440 4.218448 25 N 5.112446 5.572120 4.795389 3.480362 3.349290 26 H 5.285225 5.480490 4.998215 2.535824 2.997830 27 C 5.915383 6.247082 5.190901 4.586617 3.973121 28 H 5.988500 6.540676 5.258336 5.508352 4.599227 29 H 5.692525 5.756788 4.700872 4.682879 3.449489 30 H 6.946741 7.209452 6.236523 4.776094 4.767613 11 12 13 14 15 11 H 0.000000 12 C 2.097889 0.000000 13 H 2.269292 1.090091 0.000000 14 H 2.694645 1.096775 1.778352 0.000000 15 H 2.939680 1.092634 1.763411 1.776889 0.000000 16 O 2.487563 3.626995 4.351943 3.968001 4.052326 17 H 2.173904 3.845822 4.349348 4.256153 4.441237 18 C 3.970126 5.999015 5.770424 6.494610 6.832870 19 H 4.246005 6.114206 5.694686 6.622503 6.966120 20 H 4.475797 6.515353 6.328589 7.125031 7.235876 21 H 4.635030 6.668822 6.507881 7.028543 7.563677 22 O 2.685895 4.730065 4.930167 5.191163 5.455644 23 O 1.878960 3.743109 3.516706 4.152521 4.686511 24 H 3.736592 4.756695 4.965209 4.357257 5.781767 25 N 2.914412 3.768653 3.958725 3.389073 4.810846 26 H 2.293079 3.603659 3.626222 3.525068 4.668027 27 C 3.655826 3.846957 3.836726 3.234582 4.873060 28 H 4.460859 4.368888 4.523020 3.539921 5.295915 29 H 3.256190 3.009133 2.887490 2.414742 4.002099 30 H 4.280623 4.650231 4.426707 4.146163 5.697329 16 17 18 19 20 16 O 0.000000 17 H 1.023050 0.000000 18 C 4.828392 3.811549 0.000000 19 H 5.566449 4.582457 1.089624 0.000000 20 H 5.033325 4.038869 1.091281 1.791306 0.000000 21 H 5.225730 4.214504 1.094466 1.778141 1.762249 22 O 2.532228 1.514260 2.369346 3.264349 2.593696 23 O 3.616563 2.816843 2.388680 2.522094 3.186799 24 H 4.287502 3.915031 4.712472 5.052612 5.639202 25 N 3.849010 3.541560 4.641286 4.902282 5.546138 26 H 3.614301 3.086770 3.692979 3.914102 4.602408 27 C 5.032511 4.819926 5.641060 5.657142 6.609761 28 H 5.490481 5.429614 6.601840 6.684610 7.559223 29 H 4.958136 4.822330 5.818600 5.757176 6.723418 30 H 5.848932 5.488367 5.578004 5.435191 6.617548 21 22 23 24 25 21 H 0.000000 22 O 2.757016 0.000000 23 O 2.999000 2.232173 0.000000 24 H 4.518577 3.946532 3.294709 0.000000 25 N 4.685428 3.755674 2.780595 1.015024 0.000000 26 H 3.868517 3.022820 1.753126 1.657608 1.037175 27 C 5.744216 5.062077 3.608613 2.064576 1.470967 28 H 6.624955 5.836922 4.611548 2.436556 2.104941 29 H 6.116132 5.189965 3.560234 2.946422 2.091425 30 H 5.606581 5.455336 3.784133 2.427845 2.129089 26 27 28 29 30 26 H 0.000000 27 C 2.078433 0.000000 28 H 2.973915 1.090066 0.000000 29 H 2.392649 1.089707 1.770427 0.000000 30 H 2.461142 1.090964 1.781130 1.773573 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469004 -1.008489 -0.111172 2 8 0 -1.724336 0.490460 -1.175798 3 1 0 -0.715236 1.246417 -1.060798 4 1 0 -1.743140 0.124671 -2.064481 5 6 0 -2.894057 -1.489750 -0.105311 6 1 0 -3.163826 -1.818491 -1.107701 7 1 0 -2.964989 -2.342136 0.576261 8 1 0 -3.581816 -0.710089 0.214502 9 6 0 2.387807 -0.560220 0.136233 10 7 0 -0.967697 -0.496083 1.045358 11 1 0 0.024702 -0.244294 1.010145 12 6 0 -1.783224 0.360776 1.885608 13 1 0 -1.144504 0.783861 2.661066 14 1 0 -2.241706 1.180212 1.318834 15 1 0 -2.576500 -0.205832 2.379084 16 8 0 -0.667851 -1.750054 -0.844855 17 1 0 0.324826 -1.546024 -0.704871 18 6 0 3.901282 -0.635498 0.247924 19 1 0 4.264768 -0.030278 1.077904 20 1 0 4.217031 -1.673395 0.366100 21 1 0 4.339230 -0.263004 -0.683369 22 8 0 1.829038 -1.400769 -0.608795 23 8 0 1.790592 0.352137 0.772668 24 1 0 0.706090 2.216370 -1.718034 25 7 0 0.235160 1.991530 -0.847433 26 1 0 0.898701 1.453953 -0.258827 27 6 0 -0.203084 3.213283 -0.155332 28 1 0 -0.944423 3.732839 -0.762558 29 1 0 -0.664315 2.930582 0.790611 30 1 0 0.635000 3.881718 0.047183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9558415 0.5987460 0.4690650 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 835.9240958469 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 835.9029899711 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= 1.87D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999987 -0.004685 -0.001822 -0.000501 Ang= -0.58 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-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= 13945008. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 991 569. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2152 361. Error on total polarization charges = 0.00566 SCF Done: E(RwB97XD) = -649.902925221 A.U. after 15 cycles NFock= 15 Conv=0.57D-10 -V/T= 2.0035 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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.78D+01 1.60D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 4.23D+00 3.73D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 8.39D-02 3.31D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 5.18D-04 2.83D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.29D-06 1.55D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.63D-08 1.25D-05. 79 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 8.35D-11 1.17D-06. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.92D-13 6.72D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.91D-15 4.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 638 with 93 vectors. Isotropic polarizability for W= 0.000000 119.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24690 -19.21505 -19.19048 -19.18959 -14.47052 Alpha occ. eigenvalues -- -14.43246 -10.42425 -10.37599 -10.32549 -10.31035 Alpha occ. eigenvalues -- -10.28046 -10.26259 -1.17321 -1.14062 -1.07161 Alpha occ. eigenvalues -- -1.04760 -1.03191 -1.01981 -0.85116 -0.81241 Alpha occ. eigenvalues -- -0.79778 -0.79372 -0.69407 -0.65315 -0.63673 Alpha occ. eigenvalues -- -0.62340 -0.59492 -0.57760 -0.57374 -0.55897 Alpha occ. eigenvalues -- -0.52901 -0.52385 -0.52127 -0.51805 -0.51136 Alpha occ. eigenvalues -- -0.50626 -0.48572 -0.48262 -0.48022 -0.46785 Alpha occ. eigenvalues -- -0.46587 -0.46278 -0.44229 -0.43358 -0.36972 Alpha occ. eigenvalues -- -0.36453 -0.34609 -0.33791 -0.33036 -0.32415 Alpha virt. eigenvalues -- 0.10200 0.11573 0.12027 0.13324 0.13861 Alpha virt. eigenvalues -- 0.15115 0.16758 0.17139 0.17824 0.18596 Alpha virt. eigenvalues -- 0.19799 0.20794 0.20916 0.21284 0.22025 Alpha virt. eigenvalues -- 0.23106 0.23842 0.24420 0.26441 0.27277 Alpha virt. eigenvalues -- 0.29008 0.30600 0.31488 0.34016 0.35527 Alpha virt. eigenvalues -- 0.36562 0.37813 0.38132 0.39092 0.39932 Alpha virt. eigenvalues -- 0.40798 0.41043 0.42004 0.42239 0.43477 Alpha virt. eigenvalues -- 0.45594 0.46802 0.48331 0.49026 0.51100 Alpha virt. eigenvalues -- 0.51518 0.52216 0.54615 0.55909 0.57209 Alpha virt. eigenvalues -- 0.58263 0.59675 0.60225 0.62114 0.62694 Alpha virt. eigenvalues -- 0.63692 0.64734 0.65509 0.66124 0.66871 Alpha virt. eigenvalues -- 0.67317 0.67917 0.68032 0.68709 0.69569 Alpha virt. eigenvalues -- 0.69966 0.70982 0.72275 0.75580 0.75984 Alpha virt. eigenvalues -- 0.77732 0.78277 0.79803 0.83628 0.84342 Alpha virt. eigenvalues -- 0.86674 0.86954 0.88135 0.89355 0.91603 Alpha virt. eigenvalues -- 0.93783 0.95341 0.98118 1.01541 1.02156 Alpha virt. eigenvalues -- 1.04302 1.06745 1.07836 1.10773 1.12563 Alpha virt. eigenvalues -- 1.13480 1.15030 1.18092 1.21309 1.21830 Alpha virt. eigenvalues -- 1.23337 1.25165 1.26948 1.29168 1.31715 Alpha virt. eigenvalues -- 1.33302 1.34146 1.38888 1.39443 1.43752 Alpha virt. eigenvalues -- 1.44811 1.45780 1.48028 1.49691 1.50742 Alpha virt. eigenvalues -- 1.51003 1.52109 1.52929 1.53775 1.55166 Alpha virt. eigenvalues -- 1.55447 1.57496 1.57741 1.58477 1.59656 Alpha virt. eigenvalues -- 1.59968 1.60253 1.61043 1.61624 1.62793 Alpha virt. eigenvalues -- 1.63716 1.65264 1.66309 1.66733 1.67486 Alpha virt. eigenvalues -- 1.69402 1.71678 1.73324 1.74449 1.76316 Alpha virt. eigenvalues -- 1.77558 1.79861 1.81886 1.82522 1.84481 Alpha virt. eigenvalues -- 1.87055 1.87611 1.89773 1.90810 1.91954 Alpha virt. eigenvalues -- 1.92847 1.93671 1.94775 1.96108 1.97809 Alpha virt. eigenvalues -- 2.00282 2.01105 2.02317 2.05465 2.08382 Alpha virt. eigenvalues -- 2.09804 2.13483 2.14754 2.15793 2.17406 Alpha virt. eigenvalues -- 2.19752 2.22064 2.23340 2.24366 2.25804 Alpha virt. eigenvalues -- 2.27377 2.30549 2.33969 2.38901 2.40452 Alpha virt. eigenvalues -- 2.42152 2.44538 2.45639 2.47250 2.48000 Alpha virt. eigenvalues -- 2.48706 2.49978 2.51338 2.53721 2.53957 Alpha virt. eigenvalues -- 2.54702 2.55931 2.56303 2.56964 2.59049 Alpha virt. eigenvalues -- 2.60452 2.61862 2.63569 2.63913 2.65148 Alpha virt. eigenvalues -- 2.65221 2.66511 2.68042 2.69109 2.71570 Alpha virt. eigenvalues -- 2.73431 2.73598 2.76064 2.78965 2.79619 Alpha virt. eigenvalues -- 2.82025 2.84666 2.85985 2.87653 2.91044 Alpha virt. eigenvalues -- 2.93225 2.95243 2.97511 2.99500 3.00695 Alpha virt. eigenvalues -- 3.03153 3.04170 3.06180 3.11300 3.14957 Alpha virt. eigenvalues -- 3.15836 3.16754 3.19955 3.21177 3.24253 Alpha virt. eigenvalues -- 3.26507 3.27154 3.29328 3.35579 3.39367 Alpha virt. eigenvalues -- 3.39927 3.42491 3.45110 3.48551 3.49505 Alpha virt. eigenvalues -- 3.56667 3.62619 3.65251 3.73200 3.74329 Alpha virt. eigenvalues -- 3.84148 3.87431 3.88266 3.89091 3.89233 Alpha virt. eigenvalues -- 3.89325 3.91022 3.95539 3.95972 3.99147 Alpha virt. eigenvalues -- 4.02672 4.10896 4.14859 4.24680 4.28632 Alpha virt. eigenvalues -- 4.64221 4.80722 4.90662 4.95423 4.98272 Alpha virt. eigenvalues -- 5.02879 5.05734 5.11527 5.15271 5.19764 Alpha virt. eigenvalues -- 5.25935 5.45991 5.50165 5.69025 5.77497 Alpha virt. eigenvalues -- 5.93486 6.00125 23.84905 23.93177 23.99623 Alpha virt. eigenvalues -- 24.02837 24.06462 24.07085 35.66661 35.73602 Alpha virt. eigenvalues -- 50.05436 50.08553 50.11447 50.16336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.700147 0.090978 -0.007878 -0.011105 0.342262 -0.023653 2 O 0.090978 8.278906 0.169536 0.295112 -0.041664 0.000393 3 H -0.007878 0.169536 0.346798 -0.013677 0.002897 -0.000240 4 H -0.011105 0.295112 -0.013677 0.442310 -0.002434 0.001104 5 C 0.342262 -0.041664 0.002897 -0.002434 4.917607 0.394918 6 H -0.023653 0.000393 -0.000240 0.001104 0.394918 0.519035 7 H -0.040863 0.004807 -0.000311 -0.000222 0.395313 -0.015964 8 H -0.022298 0.001555 -0.000049 -0.000187 0.397337 -0.019717 9 C 0.004340 -0.000375 0.001085 -0.000022 0.000085 -0.000003 10 N 0.385150 -0.053135 0.000979 0.004386 -0.072731 0.005531 11 H -0.032104 0.003515 0.000662 -0.000435 0.004059 -0.000119 12 C -0.056701 -0.003556 -0.000641 0.000098 -0.005845 0.000091 13 H 0.005972 -0.000088 -0.000098 0.000026 0.000114 0.000006 14 H -0.013304 0.014419 -0.002236 -0.000617 -0.003745 0.000203 15 H -0.005664 -0.000711 0.000144 0.000006 0.003889 -0.000043 16 O 0.386390 -0.050772 0.004169 0.008112 -0.057779 0.003473 17 H -0.035634 0.005656 0.000693 0.000023 0.002464 0.000193 18 C 0.000086 -0.000002 0.000049 -0.000001 0.000001 0.000000 19 H -0.000006 0.000000 -0.000005 0.000000 -0.000000 -0.000000 20 H -0.000008 -0.000000 -0.000003 0.000000 -0.000000 -0.000000 21 H -0.000007 0.000000 -0.000003 0.000000 -0.000000 -0.000000 22 O 0.001418 -0.000077 0.000564 -0.000039 -0.000001 0.000013 23 O 0.001618 -0.000043 -0.000314 -0.000039 0.000013 0.000004 24 H -0.000035 0.002777 -0.007270 -0.000172 -0.000002 -0.000001 25 N 0.000804 -0.111935 0.195024 0.007647 -0.000009 0.000031 26 H 0.001918 0.001587 -0.011214 0.000180 0.000029 -0.000008 27 C 0.000035 0.005780 -0.021310 -0.000382 -0.000012 -0.000001 28 H 0.000019 0.001960 -0.004283 0.000112 0.000004 -0.000001 29 H 0.000204 0.000074 -0.003224 -0.000006 0.000003 -0.000001 30 H -0.000023 -0.000208 0.003394 -0.000001 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040863 -0.022298 0.004340 0.385150 -0.032104 -0.056701 2 O 0.004807 0.001555 -0.000375 -0.053135 0.003515 -0.003556 3 H -0.000311 -0.000049 0.001085 0.000979 0.000662 -0.000641 4 H -0.000222 -0.000187 -0.000022 0.004386 -0.000435 0.000098 5 C 0.395313 0.397337 0.000085 -0.072731 0.004059 -0.005845 6 H -0.015964 -0.019717 -0.000003 0.005531 -0.000119 0.000091 7 H 0.531550 -0.021249 -0.000003 0.002429 0.000028 -0.000904 8 H -0.021249 0.525389 0.000000 -0.003093 -0.000216 0.001841 9 C -0.000003 0.000000 4.532467 -0.001388 -0.006818 0.000329 10 N 0.002429 -0.003093 -0.001388 6.665200 0.342130 0.296334 11 H 0.000028 -0.000216 -0.006818 0.342130 0.420288 -0.032297 12 C -0.000904 0.001841 0.000329 0.296334 -0.032297 4.816141 13 H -0.000083 0.000507 0.000030 -0.020179 -0.010833 0.405805 14 H 0.000724 -0.000464 0.000006 -0.046403 0.003612 0.405159 15 H -0.000213 -0.001910 -0.000012 -0.035265 0.002735 0.413483 16 O 0.000678 0.003510 0.001649 -0.058500 -0.004180 0.003116 17 H -0.000325 -0.000167 -0.014649 -0.000410 0.006155 -0.000488 18 C -0.000000 0.000000 0.330036 -0.000265 0.002877 0.000003 19 H -0.000000 -0.000000 -0.035791 0.000024 -0.000100 -0.000002 20 H 0.000000 -0.000000 -0.031265 0.000038 -0.000472 0.000001 21 H -0.000000 -0.000000 -0.021524 0.000003 0.000019 -0.000000 22 O 0.000009 0.000012 0.487794 0.000501 -0.000597 0.000041 23 O -0.000001 0.000003 0.455189 -0.028269 0.066777 -0.000409 24 H -0.000001 -0.000001 0.000428 0.000016 0.000113 0.000005 25 N 0.000033 -0.000008 0.001811 -0.000116 -0.000165 0.000437 26 H -0.000004 -0.000009 -0.012856 0.002244 -0.003521 -0.000395 27 C -0.000001 0.000019 0.000189 -0.000370 -0.000227 -0.000870 28 H -0.000001 0.000013 -0.000018 0.000080 -0.000062 -0.000099 29 H -0.000003 -0.000026 -0.000015 0.000236 0.000225 0.001418 30 H 0.000000 0.000001 0.000041 -0.000012 -0.000040 0.000038 13 14 15 16 17 18 1 C 0.005972 -0.013304 -0.005664 0.386390 -0.035634 0.000086 2 O -0.000088 0.014419 -0.000711 -0.050772 0.005656 -0.000002 3 H -0.000098 -0.002236 0.000144 0.004169 0.000693 0.000049 4 H 0.000026 -0.000617 0.000006 0.008112 0.000023 -0.000001 5 C 0.000114 -0.003745 0.003889 -0.057779 0.002464 0.000001 6 H 0.000006 0.000203 -0.000043 0.003473 0.000193 0.000000 7 H -0.000083 0.000724 -0.000213 0.000678 -0.000325 -0.000000 8 H 0.000507 -0.000464 -0.001910 0.003510 -0.000167 0.000000 9 C 0.000030 0.000006 -0.000012 0.001649 -0.014649 0.330036 10 N -0.020179 -0.046403 -0.035265 -0.058500 -0.000410 -0.000265 11 H -0.010833 0.003612 0.002735 -0.004180 0.006155 0.002877 12 C 0.405805 0.405159 0.413483 0.003116 -0.000488 0.000003 13 H 0.525417 -0.027626 -0.020947 -0.000171 0.000011 -0.000002 14 H -0.027626 0.584391 -0.040023 0.000082 0.000056 -0.000001 15 H -0.020947 -0.040023 0.544087 0.000008 -0.000065 -0.000001 16 O -0.000171 0.000082 0.000008 7.880221 0.296902 -0.000125 17 H 0.000011 0.000056 -0.000065 0.296902 0.333654 0.002374 18 C -0.000002 -0.000001 -0.000001 -0.000125 0.002374 5.004383 19 H 0.000003 0.000000 0.000000 0.000013 -0.000222 0.385341 20 H -0.000001 0.000000 0.000000 0.000012 0.000033 0.390531 21 H 0.000000 0.000000 0.000000 0.000007 -0.000082 0.388310 22 O 0.000009 -0.000010 -0.000001 -0.045843 0.104833 -0.089412 23 O 0.001021 -0.000185 -0.000081 -0.000239 0.001692 -0.085031 24 H -0.000002 -0.000047 0.000001 -0.000066 0.000105 0.000027 25 N 0.000029 0.000538 0.000006 -0.000485 -0.000015 -0.000363 26 H 0.000043 -0.000582 0.000066 -0.000077 0.000391 0.000898 27 C -0.000017 0.000747 0.000056 0.000007 -0.000024 0.000020 28 H 0.000013 0.000046 -0.000003 0.000005 -0.000010 -0.000001 29 H 0.000725 -0.001021 0.000151 -0.000014 0.000030 0.000009 30 H -0.000012 0.000199 -0.000004 0.000000 -0.000009 -0.000004 19 20 21 22 23 24 1 C -0.000006 -0.000008 -0.000007 0.001418 0.001618 -0.000035 2 O 0.000000 -0.000000 0.000000 -0.000077 -0.000043 0.002777 3 H -0.000005 -0.000003 -0.000003 0.000564 -0.000314 -0.007270 4 H 0.000000 0.000000 0.000000 -0.000039 -0.000039 -0.000172 5 C -0.000000 -0.000000 -0.000000 -0.000001 0.000013 -0.000002 6 H -0.000000 -0.000000 -0.000000 0.000013 0.000004 -0.000001 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000012 0.000003 -0.000001 9 C -0.035791 -0.031265 -0.021524 0.487794 0.455189 0.000428 10 N 0.000024 0.000038 0.000003 0.000501 -0.028269 0.000016 11 H -0.000100 -0.000472 0.000019 -0.000597 0.066777 0.000113 12 C -0.000002 0.000001 -0.000000 0.000041 -0.000409 0.000005 13 H 0.000003 -0.000001 0.000000 0.000009 0.001021 -0.000002 14 H 0.000000 0.000000 0.000000 -0.000010 -0.000185 -0.000047 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000081 0.000001 16 O 0.000013 0.000012 0.000007 -0.045843 -0.000239 -0.000066 17 H -0.000222 0.000033 -0.000082 0.104833 0.001692 0.000105 18 C 0.385341 0.390531 0.388310 -0.089412 -0.085031 0.000027 19 H 0.548303 -0.019850 -0.018966 0.004861 0.011475 -0.000013 20 H -0.019850 0.536128 -0.019087 0.006783 0.003147 -0.000002 21 H -0.018966 -0.019087 0.539128 0.001809 0.000535 0.000011 22 O 0.004861 0.006783 0.001809 8.129466 -0.096690 0.000004 23 O 0.011475 0.003147 0.000535 -0.096690 8.172148 0.000190 24 H -0.000013 -0.000002 0.000011 0.000004 0.000190 0.437839 25 N 0.000005 -0.000005 0.000148 0.000455 -0.034972 0.360706 26 H 0.000186 0.000146 -0.000787 0.000492 0.070857 -0.018102 27 C -0.000002 -0.000001 -0.000003 0.000006 0.000960 -0.029288 28 H 0.000000 -0.000000 0.000000 0.000000 -0.000064 -0.004745 29 H -0.000002 -0.000000 -0.000001 -0.000003 0.000640 0.006843 30 H 0.000005 0.000000 0.000001 0.000000 0.000201 -0.005426 25 26 27 28 29 30 1 C 0.000804 0.001918 0.000035 0.000019 0.000204 -0.000023 2 O -0.111935 0.001587 0.005780 0.001960 0.000074 -0.000208 3 H 0.195024 -0.011214 -0.021310 -0.004283 -0.003224 0.003394 4 H 0.007647 0.000180 -0.000382 0.000112 -0.000006 -0.000001 5 C -0.000009 0.000029 -0.000012 0.000004 0.000003 0.000000 6 H 0.000031 -0.000008 -0.000001 -0.000001 -0.000001 0.000000 7 H 0.000033 -0.000004 -0.000001 -0.000001 -0.000003 0.000000 8 H -0.000008 -0.000009 0.000019 0.000013 -0.000026 0.000001 9 C 0.001811 -0.012856 0.000189 -0.000018 -0.000015 0.000041 10 N -0.000116 0.002244 -0.000370 0.000080 0.000236 -0.000012 11 H -0.000165 -0.003521 -0.000227 -0.000062 0.000225 -0.000040 12 C 0.000437 -0.000395 -0.000870 -0.000099 0.001418 0.000038 13 H 0.000029 0.000043 -0.000017 0.000013 0.000725 -0.000012 14 H 0.000538 -0.000582 0.000747 0.000046 -0.001021 0.000199 15 H 0.000006 0.000066 0.000056 -0.000003 0.000151 -0.000004 16 O -0.000485 -0.000077 0.000007 0.000005 -0.000014 0.000000 17 H -0.000015 0.000391 -0.000024 -0.000010 0.000030 -0.000009 18 C -0.000363 0.000898 0.000020 -0.000001 0.000009 -0.000004 19 H 0.000005 0.000186 -0.000002 0.000000 -0.000002 0.000005 20 H -0.000005 0.000146 -0.000001 -0.000000 -0.000000 0.000000 21 H 0.000148 -0.000787 -0.000003 0.000000 -0.000001 0.000001 22 O 0.000455 0.000492 0.000006 0.000000 -0.000003 0.000000 23 O -0.034972 0.070857 0.000960 -0.000064 0.000640 0.000201 24 H 0.360706 -0.018102 -0.029288 -0.004745 0.006843 -0.005426 25 N 6.558438 0.317638 0.267542 -0.027766 -0.030563 -0.024448 26 H 0.317638 0.408789 -0.031787 0.006622 -0.005688 -0.005797 27 C 0.267542 -0.031787 4.810191 0.410029 0.408981 0.411749 28 H -0.027766 0.006622 0.410029 0.522209 -0.023032 -0.024996 29 H -0.030563 -0.005688 0.408981 -0.023032 0.519579 -0.025170 30 H -0.024448 -0.005797 0.411749 -0.024996 -0.025170 0.525997 Mulliken charges: 1 1 C 0.327943 2 O -0.614489 3 H 0.346765 4 H 0.270221 5 C -0.276774 6 H 0.134755 7 H 0.144577 8 H 0.139206 9 C 0.309261 10 N -0.385145 11 H 0.238991 12 C -0.242131 13 H 0.140328 14 H 0.126083 15 H 0.140311 16 O -0.370105 17 H 0.296834 18 C -0.329738 19 H 0.124742 20 H 0.133874 21 H 0.130486 22 O -0.506397 23 O -0.540135 24 H 0.256108 25 N -0.480439 26 H 0.278741 27 C -0.232016 28 H 0.143967 29 H 0.149652 30 H 0.144523 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.327943 2 O -0.344268 5 C 0.141764 9 C 0.309261 10 N -0.146154 12 C 0.164591 16 O -0.073272 18 C 0.059365 22 O -0.506397 23 O -0.540135 25 N 0.401175 27 C 0.206127 APT charges: 1 1 C 1.723671 2 O -1.259855 3 H 0.809645 4 H 0.245825 5 C -0.074666 6 H 0.026283 7 H 0.001663 8 H 0.024806 9 C 1.417204 10 N -0.954618 11 H 0.392457 12 C 0.371725 13 H 0.013113 14 H -0.035623 15 H -0.024858 16 O -1.141452 17 H 0.772389 18 C -0.097420 19 H -0.005133 20 H 0.005776 21 H 0.006149 22 O -1.164479 23 O -1.234924 24 H 0.182285 25 N -0.723242 26 H 0.426139 27 C 0.296719 28 H -0.000065 29 H 0.017222 30 H -0.016737 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723671 2 O -1.014030 5 C -0.021915 9 C 1.417204 10 N -0.562160 12 C 0.324358 16 O -0.369063 18 C -0.090628 22 O -1.164479 23 O -1.234924 25 N 0.694827 27 C 0.297139 Electronic spatial extent (au): = 2697.7204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6809 Y= 5.6985 Z= -0.9204 Tot= 6.3645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.3084 YY= -69.6402 ZZ= -70.2681 XY= 5.0796 XZ= -3.4864 YZ= -6.4098 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2362 YY= 1.4320 ZZ= 0.8041 XY= 5.0796 XZ= -3.4864 YZ= -6.4098 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9293 YYY= 47.5600 ZZZ= -20.7460 XYY= -4.3508 XXY= -7.8822 XXZ= -0.7153 XZZ= -10.3813 YZZ= 11.9615 YYZ= -4.4070 XYZ= -11.3432 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1897.0958 YYYY= -985.9454 ZZZZ= -409.8235 XXXY= 23.0020 XXXZ= -6.9097 YYYX= 11.1585 YYYZ= -38.3188 ZZZX= 11.7281 ZZZY= -10.3840 XXYY= -499.5853 XXZZ= -387.3592 YYZZ= -246.8905 XXYZ= -11.5625 YYXZ= 0.9635 ZZXY= 8.3269 N-N= 8.359029899711D+02 E-N=-3.196158662827D+03 KE= 6.476597012622D+02 Exact polarizability: 129.699 2.430 118.536 0.498 5.366 109.335 Approx polarizability: 110.081 0.187 110.879 1.546 7.965 107.970 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068582 -0.000131631 -0.000006324 2 8 0.000147753 -0.000328066 -0.000868513 3 1 -0.000042415 -0.000070985 -0.000071262 4 1 -0.000038606 0.000544472 0.000978027 5 6 -0.000027792 -0.000020955 0.000015689 6 1 0.000010537 0.000040933 0.000074816 7 1 0.000026469 0.000117289 -0.000139566 8 1 0.000124487 -0.000138018 -0.000020869 9 6 -0.000012711 -0.000161657 -0.000143021 10 7 -0.000099413 0.000152464 0.000013295 11 1 -0.000018424 0.000007486 0.000016289 12 6 0.000012500 -0.000052782 -0.000094039 13 1 0.000007327 -0.000043566 -0.000028877 14 1 0.000056045 -0.000171452 0.000132903 15 1 0.000091590 0.000000729 -0.000060383 16 8 -0.000166604 0.000226704 0.000111109 17 1 -0.000021813 0.000042340 0.000000029 18 6 -0.000109877 0.000016117 -0.000170417 19 1 -0.000209641 -0.000165419 -0.000167795 20 1 -0.000050208 0.000213521 -0.000080810 21 1 -0.000142686 -0.000161635 0.000432819 22 8 0.000451569 0.000364054 0.000283187 23 8 0.000099105 -0.000068461 -0.000054082 24 1 -0.000043999 -0.000042606 0.000004602 25 7 -0.000094622 -0.000078425 -0.000033482 26 1 -0.000004055 -0.000014476 -0.000017836 27 6 0.000003188 0.000012259 -0.000024397 28 1 -0.000000861 -0.000037883 -0.000005495 29 1 0.000012044 -0.000015285 -0.000037846 30 1 -0.000027468 -0.000035068 -0.000037752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978027 RMS 0.000194155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07465 0.00014 0.00022 0.00029 0.00069 Eigenvalues --- 0.00086 0.00100 0.00134 0.00150 0.00201 Eigenvalues --- 0.00223 0.00292 0.00429 0.00567 0.00750 Eigenvalues --- 0.00856 0.01170 0.01383 0.01497 0.01742 Eigenvalues --- 0.02373 0.02855 0.03168 0.03396 0.03845 Eigenvalues --- 0.04297 0.04490 0.04763 0.04987 0.05296 Eigenvalues --- 0.05686 0.06474 0.07098 0.07880 0.08143 Eigenvalues --- 0.08284 0.08885 0.09542 0.09554 0.09742 Eigenvalues --- 0.09940 0.10252 0.10431 0.10649 0.11403 Eigenvalues --- 0.11898 0.12687 0.13477 0.14532 0.15370 Eigenvalues --- 0.15682 0.17378 0.17715 0.19306 0.21472 Eigenvalues --- 0.23090 0.23819 0.24262 0.29097 0.32612 Eigenvalues --- 0.39625 0.40798 0.44129 0.53004 0.62362 Eigenvalues --- 0.64309 0.65366 0.72559 0.77006 0.78040 Eigenvalues --- 0.80986 0.83014 0.84029 0.85538 0.86234 Eigenvalues --- 0.86957 0.89852 0.94031 1.05595 1.07590 Eigenvalues --- 1.09235 1.10946 1.16087 1.37842 Eigenvectors required to have negative eigenvalues: X3 Y2 Y3 Y1 Z1 1 0.56818 -0.40420 0.33296 0.32653 -0.31092 Z2 Z3 Y4 Z4 X17 1 0.24434 0.16417 -0.12942 0.10143 -0.09685 RFO step: Lambda0=2.180086757D-07 Lambda=-9.66687681D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 B after Tr= 0.000833 0.005474 -0.003558 Rot= 1.000000 -0.000302 -0.000153 -0.000196 Ang= -0.04 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.89041 0.00007 0.00000 0.00344 0.00485 -2.88556 Y1 -1.62222 -0.00013 0.00000 0.01056 0.01500 -1.60722 Z1 -0.14971 -0.00001 0.00000 -0.00671 -0.01036 -0.16007 X2 -3.13391 0.00015 0.00000 -0.04394 -0.04426 -3.17817 Y2 1.10691 -0.00033 0.00000 0.03396 0.03959 1.14650 Z2 -2.33982 -0.00087 0.00000 0.02443 0.02253 -2.31728 X3 -1.12314 -0.00004 0.00000 -0.02343 -0.02421 -1.14735 Y3 2.39445 -0.00007 0.00000 0.00502 0.01137 2.40582 Z3 -2.18685 -0.00007 0.00000 -0.01156 -0.01332 -2.20016 X4 -3.20958 -0.00004 0.00000 -0.09604 -0.09657 -3.30614 Y4 0.31612 0.00054 0.00000 0.05564 0.06221 0.37833 Z4 -3.97331 0.00098 0.00000 0.01778 0.01546 -3.95784 X5 -5.64614 -0.00003 0.00000 0.01052 0.01224 -5.63390 Y5 -2.31804 -0.00002 0.00000 -0.01570 -0.01237 -2.33041 Z5 -0.11726 0.00002 0.00000 0.01044 0.00720 -0.11006 X6 -6.18738 0.00001 0.00000 -0.00110 0.00031 -6.18707 Y6 -3.01599 0.00004 0.00000 0.00272 0.00697 -3.00903 Z6 -1.97573 0.00007 0.00000 0.00703 0.00355 -1.97218 X7 -5.91601 0.00003 0.00000 0.03819 0.04092 -5.87509 Y7 -3.82930 0.00012 0.00000 -0.03590 -0.03348 -3.86279 Z7 1.26647 -0.00014 0.00000 -0.00675 -0.01085 1.25562 X8 -6.83174 0.00012 0.00000 0.00050 0.00175 -6.82999 Y8 -0.71341 -0.00014 0.00000 -0.03354 -0.03099 -0.74440 Z8 0.37738 -0.00002 0.00000 0.04283 0.04091 0.41828 X9 4.43773 -0.00001 0.00000 0.00400 0.00545 4.44318 Y9 -1.31392 -0.00016 0.00000 0.01782 0.02482 -1.28910 Z9 0.35927 -0.00014 0.00000 -0.00092 -0.00662 0.35265 X10 -1.88827 -0.00010 0.00000 0.01285 0.01452 -1.87374 Y10 -0.59444 0.00015 0.00000 -0.00103 0.00252 -0.59192 Z10 1.98358 0.00001 0.00000 -0.00635 -0.00969 1.97389 X11 0.01899 -0.00002 0.00000 0.01006 0.01157 0.03057 Y11 -0.27032 0.00001 0.00000 0.01118 0.01551 -0.25480 Z11 1.91206 0.00002 0.00000 -0.01407 -0.01779 1.89427 X12 -3.31122 0.00001 0.00000 0.01184 0.01326 -3.29796 Y12 1.23596 -0.00005 0.00000 -0.02933 -0.02725 1.20871 Z12 3.44750 -0.00009 0.00000 0.02733 0.02551 3.47302 X13 -2.05750 0.00001 0.00000 0.01864 0.02019 -2.03730 Y13 2.03035 -0.00004 0.00000 -0.03734 -0.03563 1.99472 Z13 4.87601 -0.00003 0.00000 0.02564 0.02391 4.89992 X14 -4.04534 0.00006 0.00000 -0.00897 -0.00850 -4.05385 Y14 2.77635 -0.00017 0.00000 -0.02138 -0.01889 2.75745 Z14 2.27109 0.00013 0.00000 0.05171 0.05106 2.32215 X15 -4.89686 0.00009 0.00000 0.02718 0.02926 -4.86760 Y15 0.34529 0.00000 0.00000 -0.05295 -0.05207 0.29322 Z15 4.42515 -0.00006 0.00000 0.03034 0.02844 4.45359 X16 -1.47918 -0.00017 0.00000 0.00698 0.00861 -1.47056 Y16 -3.22105 0.00023 0.00000 0.03820 0.04399 -3.17706 Z16 -1.42655 0.00011 0.00000 -0.03659 -0.04162 -1.46818 X17 0.41886 -0.00002 0.00000 0.00620 0.00781 0.42667 Y17 -2.96592 0.00004 0.00000 0.04507 0.05144 -2.91448 Z17 -1.16205 0.00000 0.00000 -0.04232 -0.04778 -1.20983 X18 7.27613 -0.00011 0.00000 -0.00823 -0.00653 7.26960 Y18 -1.66351 0.00002 0.00000 -0.02711 -0.01920 -1.68271 Z18 0.61604 -0.00017 0.00000 0.05904 0.05224 0.66828 X19 8.03737 -0.00021 0.00000 -0.02531 -0.02360 8.01377 Y19 -0.47991 -0.00017 0.00000 -0.05089 -0.04361 -0.52351 Z19 2.11919 -0.00017 0.00000 0.08566 0.07933 2.19852 X20 7.71607 -0.00005 0.00000 -0.04618 -0.04360 7.67247 Y20 -3.64717 0.00021 0.00000 -0.03625 -0.02839 -3.67557 Z20 0.96857 -0.00008 0.00000 0.05240 0.04427 1.01284 X21 8.17050 -0.00014 0.00000 0.04019 0.04115 8.21165 Y21 -1.13797 -0.00016 0.00000 -0.02620 -0.01686 -1.15482 Z21 -1.17325 0.00043 0.00000 0.08455 0.07778 -1.09547 X22 3.27258 0.00045 0.00000 0.00831 0.00995 3.28254 Y22 -2.90134 0.00036 0.00000 0.04555 0.05292 -2.84842 Z22 -0.96085 0.00028 0.00000 -0.03754 -0.04382 -1.00468 X23 3.43738 0.00010 0.00000 0.00866 0.00970 3.44709 Y23 0.56465 -0.00007 0.00000 0.02464 0.03060 0.59525 Z23 1.43767 -0.00005 0.00000 -0.00853 -0.01279 1.42488 X24 1.70769 -0.00004 0.00000 -0.01719 -0.01897 1.68873 Y24 3.93219 -0.00004 0.00000 -0.02680 -0.01852 3.91367 Z24 -3.50522 0.00000 0.00000 -0.03953 -0.04124 -3.54646 X25 0.77391 -0.00009 0.00000 -0.00824 -0.00942 0.76450 Y25 3.68188 -0.00008 0.00000 -0.01444 -0.00753 3.67435 Z25 -1.84854 -0.00003 0.00000 -0.03279 -0.03437 -1.88291 X26 1.93558 -0.00000 0.00000 -0.00769 -0.00810 1.92749 Y26 2.64408 -0.00001 0.00000 -0.01565 -0.00901 2.63508 Z26 -0.65900 -0.00002 0.00000 -0.03350 -0.03606 -0.69506 X27 0.11783 0.00000 0.00000 0.01153 0.00974 0.12757 Y27 6.12559 0.00001 0.00000 -0.00761 -0.00164 6.12395 Z27 -0.69757 -0.00002 0.00000 -0.03646 -0.03636 -0.73393 X28 -1.19277 -0.00000 0.00000 0.01123 0.00867 -1.18410 Y28 7.13866 -0.00004 0.00000 -0.00352 0.00267 7.14134 Z28 -1.92202 -0.00001 0.00000 -0.03273 -0.03161 -1.95363 X29 -0.80737 0.00001 0.00000 0.01757 0.01648 -0.79090 Y29 5.77403 -0.00002 0.00000 0.00123 0.00574 5.77977 Z29 1.10823 -0.00004 0.00000 -0.03150 -0.03133 1.07690 X30 1.79216 -0.00003 0.00000 0.01944 0.01730 1.80946 Y30 7.28398 -0.00004 0.00000 -0.01634 -0.00990 7.27408 Z30 -0.37348 -0.00004 0.00000 -0.04687 -0.04659 -0.42007 Item Value Threshold Converged? Maximum Force 0.000978 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.096567 0.001800 NO RMS Displacement 0.031352 0.001200 NO Predicted change in Energy=-4.607143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526970 -0.850503 -0.084705 2 8 0 -1.681816 0.606702 -1.226254 3 1 0 -0.607152 1.273105 -1.164276 4 1 0 -1.749535 0.200204 -2.094401 5 6 0 -2.981333 -1.233198 -0.058244 6 1 0 -3.274055 -1.592308 -1.043632 7 1 0 -3.108962 -2.044100 0.664448 8 1 0 -3.614275 -0.393922 0.221345 9 6 0 2.351228 -0.682162 0.186613 10 7 0 -0.991541 -0.313230 1.044537 11 1 0 0.016176 -0.134836 1.002405 12 6 0 -1.745203 0.639620 1.837841 13 1 0 -1.078094 1.055560 2.592926 14 1 0 -2.145203 1.459182 1.228829 15 1 0 -2.575821 0.155166 2.356739 16 8 0 -0.778189 -1.681228 -0.776926 17 1 0 0.225783 -1.542279 -0.640215 18 6 0 3.846908 -0.890451 0.353639 19 1 0 4.240703 -0.277032 1.163406 20 1 0 4.060096 -1.945026 0.535974 21 1 0 4.345416 -0.611106 -0.579699 22 8 0 1.737044 -1.507321 -0.531653 23 8 0 1.824120 0.314992 0.754016 24 1 0 0.893636 2.071023 -1.876706 25 7 0 0.404553 1.944383 -0.996390 26 1 0 1.019981 1.394422 -0.367808 27 6 0 0.067509 3.240652 -0.388378 28 1 0 -0.626601 3.779032 -1.033816 29 1 0 -0.418525 3.058524 0.569873 30 1 0 0.957527 3.849276 -0.222293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.857567 0.000000 3 H 2.553674 1.266032 0.000000 4 H 2.278683 0.960992 1.822440 0.000000 5 C 1.504103 2.537365 3.625134 2.778111 0.000000 6 H 2.126528 2.721070 3.916314 2.577086 1.088869 7 H 2.118632 3.555031 4.539508 3.807385 1.093679 8 H 2.158466 2.613654 3.706981 3.031982 1.087736 9 C 3.891320 4.463497 3.794731 4.774710 5.366545 10 N 1.360343 2.545436 2.746464 3.269724 2.453922 11 H 2.018734 2.898271 2.658071 3.580529 3.363990 12 C 2.442187 3.064927 3.272486 3.956720 2.937789 13 H 3.317269 3.892568 3.792845 4.811808 3.986155 14 H 2.728045 2.639864 2.850820 3.575673 3.099125 15 H 2.841145 3.720345 4.186047 4.527407 2.814984 16 O 1.315274 2.500612 2.984522 2.493800 2.360313 17 H 1.964507 2.932660 2.982416 3.008784 3.274113 18 C 5.391874 5.941744 5.179159 6.205047 6.849233 19 H 5.928971 6.447301 5.596671 6.835496 7.386777 20 H 5.727000 6.525819 5.918650 6.728499 7.102219 21 H 5.898072 6.182930 5.331033 6.332533 7.371578 22 O 3.359309 4.079236 3.691373 4.184980 4.749983 23 O 3.645770 4.037097 3.241745 4.571397 5.113613 24 H 4.195940 3.033196 1.842985 3.245568 5.407408 25 N 3.517576 2.489009 1.225703 2.981256 4.737231 26 H 3.406875 2.942302 1.815665 3.475270 4.796950 27 C 4.401379 3.271065 2.220006 3.931474 5.423998 28 H 4.810829 3.348760 2.509397 3.897927 5.623073 29 H 4.115534 3.291414 2.496112 4.127946 5.037995 30 H 5.317855 4.299809 3.157881 4.914133 6.432190 6 7 8 9 10 6 H 0.000000 7 H 1.774516 0.000000 8 H 1.775400 1.781788 0.000000 9 C 5.829724 5.647732 5.972563 0.000000 10 N 3.347590 2.761132 2.750070 3.470771 0.000000 11 H 4.139578 3.677769 3.722546 2.533289 1.024252 12 C 3.952440 3.230951 2.678563 4.610250 1.450952 13 H 5.005797 4.177480 3.762659 4.535446 2.068474 14 H 3.968624 3.677001 2.570445 5.088168 2.122815 15 H 3.886350 2.825749 2.437168 5.448520 2.109789 16 O 2.511650 2.764369 3.270640 3.423418 2.287939 17 H 3.523367 3.615867 4.099641 2.437409 2.414710 18 C 7.290616 7.057736 7.478856 1.519322 4.921495 19 H 7.941823 7.575557 7.912131 2.165264 5.233719 20 H 7.510615 7.170894 7.835872 2.153394 5.332957 21 H 7.696384 7.692147 8.002845 2.137538 5.586590 22 O 5.037902 5.020215 5.517542 1.254598 3.369778 23 O 5.732427 5.468879 5.510212 1.262578 2.899485 24 H 5.611030 6.277937 5.549687 3.736561 4.215711 25 N 5.103193 5.568767 4.806405 3.476748 3.348325 26 H 5.274092 5.471486 5.002160 2.528202 2.992828 27 C 5.912099 6.255159 5.209359 4.575419 3.975539 28 H 5.988356 6.554013 5.283481 5.500833 4.604275 29 H 5.691019 5.769243 4.717380 4.670241 3.452881 30 H 6.942026 7.214882 6.253232 4.758523 4.767619 11 12 13 14 15 11 H 0.000000 12 C 2.097663 0.000000 13 H 2.268089 1.090043 0.000000 14 H 2.695128 1.096620 1.778311 0.000000 15 H 2.938838 1.092647 1.763428 1.777096 0.000000 16 O 2.487641 3.627459 4.351534 3.969125 4.052614 17 H 2.173253 3.845286 4.347650 4.257189 4.439823 18 C 3.958075 5.984620 5.749522 6.495546 6.808610 19 H 4.229985 6.093125 5.666474 6.618044 6.933674 20 H 4.455069 6.486659 6.295678 7.111569 7.194539 21 H 4.633812 6.671166 6.500599 7.048759 7.557338 22 O 2.682989 4.727568 4.925073 5.193387 5.450456 23 O 1.879549 3.744346 3.514666 4.158141 4.685482 24 H 3.731626 4.776007 4.989639 4.387851 5.799111 25 N 2.910184 3.789027 3.983898 3.418812 4.829845 26 H 2.285550 3.616747 3.644543 3.545678 4.678536 27 C 3.651141 3.873931 3.869781 3.268805 4.903374 28 H 4.458444 4.399272 4.557895 3.578746 5.331766 29 H 3.251708 3.036267 2.922267 2.444082 4.034391 30 H 4.273076 4.674483 4.458034 4.176750 5.725592 16 17 18 19 20 16 O 0.000000 17 H 1.022720 0.000000 18 C 4.826492 3.811190 0.000000 19 H 5.561109 4.579681 1.089532 0.000000 20 H 5.020189 4.030829 1.091248 1.791227 0.000000 21 H 5.237880 4.223994 1.094379 1.777917 1.762236 22 O 2.533140 1.515558 2.369767 3.264222 2.593836 23 O 3.619487 2.819222 2.388528 2.521500 3.186661 24 H 4.252517 3.876969 4.739893 5.094949 5.654745 25 N 3.819960 3.509363 4.659256 4.931070 5.553254 26 H 3.586142 3.054369 3.705759 3.938454 4.605544 27 C 5.009099 4.792171 5.648050 5.674300 6.609572 28 H 5.468401 5.403502 6.613727 6.705974 7.562685 29 H 4.940493 4.800712 5.816793 5.760783 6.715259 30 H 5.822955 5.457011 5.580792 5.452139 6.616256 21 22 23 24 25 21 H 0.000000 22 O 2.758463 0.000000 23 O 2.998898 2.231894 0.000000 24 H 4.559696 3.914723 3.296990 0.000000 25 N 4.715353 3.729044 2.781008 1.014985 0.000000 26 H 3.889159 2.993516 1.752227 1.658471 1.037460 27 C 5.759613 5.034990 3.598644 2.065342 1.470916 28 H 6.648345 5.812445 4.604558 2.436981 2.104903 29 H 6.122323 5.167860 3.548287 2.946637 2.090921 30 H 5.612534 5.421853 3.767669 2.429681 2.129231 26 27 28 29 30 26 H 0.000000 27 C 2.077545 0.000000 28 H 2.973410 1.090060 0.000000 29 H 2.391188 1.089790 1.770380 0.000000 30 H 2.459956 1.090935 1.781282 1.773791 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468008 -1.004109 -0.118026 2 8 0 -1.752108 0.513860 -1.150312 3 1 0 -0.730938 1.255672 -1.051497 4 1 0 -1.801994 0.165857 -2.044689 5 6 0 -2.888107 -1.499549 -0.104410 6 1 0 -3.167776 -1.809603 -1.110038 7 1 0 -2.941784 -2.367070 0.559412 8 1 0 -3.579161 -0.733907 0.241141 9 6 0 2.389589 -0.554615 0.125427 10 7 0 -0.957806 -0.508214 1.041420 11 1 0 0.032459 -0.249532 1.002018 12 6 0 -1.769890 0.324601 1.908714 13 1 0 -1.124951 0.736571 2.684940 14 1 0 -2.241107 1.151687 1.364233 15 1 0 -2.552645 -0.258461 2.399846 16 8 0 -0.668583 -1.723014 -0.875680 17 1 0 0.323774 -1.516520 -0.739506 18 6 0 3.899275 -0.657379 0.261913 19 1 0 4.257435 -0.074132 1.109631 20 1 0 4.195621 -1.702463 0.365848 21 1 0 4.360204 -0.274731 -0.653941 22 8 0 1.829404 -1.372034 -0.644012 23 8 0 1.796426 0.355863 0.768305 24 1 0 0.692834 2.216238 -1.719914 25 7 0 0.228749 1.989938 -0.846067 26 1 0 0.894340 1.446308 -0.264878 27 6 0 -0.197263 3.209763 -0.143120 28 1 0 -0.940668 3.736957 -0.741156 29 1 0 -0.652829 2.922998 0.804439 30 1 0 0.645893 3.872395 0.057245 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9569709 0.5972999 0.4699600 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 835.9741303000 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 835.9530419774 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= 1.87D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999986 -0.004959 -0.001682 -0.000183 Ang= -0.60 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-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= 13919148. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 2133. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1021 508. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2133. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2143 1555. Error on total polarization charges = 0.00566 SCF Done: E(RwB97XD) = -649.902972606 A.U. after 15 cycles NFock= 15 Conv=0.54D-10 -V/T= 2.0035 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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.76D+01 1.59D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 4.15D+00 3.68D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 8.20D-02 3.23D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 5.08D-04 2.77D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.22D-06 1.55D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.59D-08 1.22D-05. 81 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 8.17D-11 1.16D-06. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.84D-13 6.68D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.86D-15 4.92D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 640 with 93 vectors. Isotropic polarizability for W= 0.000000 119.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24724 -19.21484 -19.19048 -19.18966 -14.47011 Alpha occ. eigenvalues -- -14.43279 -10.42444 -10.37600 -10.32520 -10.31026 Alpha occ. eigenvalues -- -10.28068 -10.26253 -1.17347 -1.14073 -1.07151 Alpha occ. eigenvalues -- -1.04758 -1.03167 -1.01996 -0.85138 -0.81244 Alpha occ. eigenvalues -- -0.79760 -0.79357 -0.69436 -0.65349 -0.63654 Alpha occ. eigenvalues -- -0.62343 -0.59485 -0.57764 -0.57387 -0.55839 Alpha occ. eigenvalues -- -0.52897 -0.52378 -0.52129 -0.51781 -0.51142 Alpha occ. eigenvalues -- -0.50633 -0.48571 -0.48271 -0.48019 -0.46796 Alpha occ. eigenvalues -- -0.46580 -0.46284 -0.44274 -0.43332 -0.36972 Alpha occ. eigenvalues -- -0.36436 -0.34611 -0.33806 -0.33040 -0.32427 Alpha virt. eigenvalues -- 0.10211 0.11566 0.11995 0.13348 0.13870 Alpha virt. eigenvalues -- 0.15107 0.16743 0.17152 0.17841 0.18608 Alpha virt. eigenvalues -- 0.19781 0.20809 0.20852 0.21302 0.22035 Alpha virt. eigenvalues -- 0.23152 0.23868 0.24453 0.26384 0.27293 Alpha virt. eigenvalues -- 0.29061 0.30606 0.31501 0.34028 0.35532 Alpha virt. eigenvalues -- 0.36594 0.37798 0.38157 0.39021 0.39972 Alpha virt. eigenvalues -- 0.40841 0.41102 0.41953 0.42221 0.43559 Alpha virt. eigenvalues -- 0.45579 0.46777 0.48325 0.48859 0.51112 Alpha virt. eigenvalues -- 0.51521 0.52204 0.54606 0.55902 0.57168 Alpha virt. eigenvalues -- 0.58266 0.59693 0.60338 0.62128 0.62636 Alpha virt. eigenvalues -- 0.63633 0.64762 0.65543 0.66151 0.66876 Alpha virt. eigenvalues -- 0.67313 0.67910 0.68019 0.68700 0.69516 Alpha virt. eigenvalues -- 0.69955 0.70984 0.72217 0.75521 0.75904 Alpha virt. eigenvalues -- 0.77714 0.78263 0.79911 0.83662 0.84399 Alpha virt. eigenvalues -- 0.86673 0.87073 0.88085 0.89485 0.91632 Alpha virt. eigenvalues -- 0.93802 0.95303 0.98141 1.01398 1.02141 Alpha virt. eigenvalues -- 1.04378 1.06715 1.07817 1.10995 1.12523 Alpha virt. eigenvalues -- 1.13671 1.15122 1.18020 1.21305 1.21740 Alpha virt. eigenvalues -- 1.23392 1.25128 1.26775 1.29277 1.31734 Alpha virt. eigenvalues -- 1.33299 1.34018 1.39210 1.39359 1.43676 Alpha virt. eigenvalues -- 1.44750 1.45791 1.48020 1.49799 1.50796 Alpha virt. eigenvalues -- 1.51122 1.52108 1.52945 1.53791 1.55062 Alpha virt. eigenvalues -- 1.55482 1.57458 1.57683 1.58499 1.59656 Alpha virt. eigenvalues -- 1.59873 1.60225 1.60998 1.61603 1.62787 Alpha virt. eigenvalues -- 1.63664 1.65271 1.66249 1.66619 1.67482 Alpha virt. eigenvalues -- 1.69453 1.71727 1.73304 1.74367 1.76349 Alpha virt. eigenvalues -- 1.77614 1.79813 1.81881 1.82381 1.84559 Alpha virt. eigenvalues -- 1.86997 1.87662 1.89732 1.90903 1.91937 Alpha virt. eigenvalues -- 1.92840 1.93708 1.94787 1.96088 1.97913 Alpha virt. eigenvalues -- 2.00389 2.01150 2.02202 2.05465 2.08435 Alpha virt. eigenvalues -- 2.09779 2.13460 2.14755 2.15858 2.17466 Alpha virt. eigenvalues -- 2.19662 2.22086 2.23239 2.24325 2.25829 Alpha virt. eigenvalues -- 2.27305 2.30513 2.33994 2.38899 2.40507 Alpha virt. eigenvalues -- 2.42082 2.44598 2.45648 2.47283 2.47999 Alpha virt. eigenvalues -- 2.48802 2.49982 2.51372 2.53776 2.53845 Alpha virt. eigenvalues -- 2.54601 2.55802 2.56161 2.56917 2.59030 Alpha virt. eigenvalues -- 2.60428 2.61875 2.63585 2.63872 2.65125 Alpha virt. eigenvalues -- 2.65169 2.66493 2.68004 2.69010 2.71549 Alpha virt. eigenvalues -- 2.73417 2.73752 2.76282 2.79101 2.79715 Alpha virt. eigenvalues -- 2.82063 2.84591 2.85773 2.87785 2.91071 Alpha virt. eigenvalues -- 2.93211 2.95327 2.97385 2.99634 3.00689 Alpha virt. eigenvalues -- 3.03049 3.04197 3.06397 3.11238 3.14966 Alpha virt. eigenvalues -- 3.15837 3.16900 3.19800 3.21358 3.24392 Alpha virt. eigenvalues -- 3.26525 3.27257 3.29360 3.35516 3.39445 Alpha virt. eigenvalues -- 3.40006 3.42282 3.44911 3.48525 3.49554 Alpha virt. eigenvalues -- 3.56772 3.62603 3.65385 3.73242 3.74369 Alpha virt. eigenvalues -- 3.84125 3.87467 3.88311 3.89148 3.89263 Alpha virt. eigenvalues -- 3.89377 3.90982 3.95594 3.96073 3.99204 Alpha virt. eigenvalues -- 4.02651 4.10833 4.14919 4.24623 4.28617 Alpha virt. eigenvalues -- 4.64260 4.80862 4.90720 4.95486 4.98295 Alpha virt. eigenvalues -- 5.02836 5.05701 5.11648 5.15298 5.19640 Alpha virt. eigenvalues -- 5.26019 5.45963 5.50053 5.68982 5.77499 Alpha virt. eigenvalues -- 5.93568 6.00050 23.84914 23.93208 23.99658 Alpha virt. eigenvalues -- 24.02850 24.06483 24.07066 35.66731 35.73616 Alpha virt. eigenvalues -- 50.05435 50.08527 50.11481 50.16355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.700499 0.090768 -0.008128 -0.011150 0.342650 -0.023652 2 O 0.090768 8.278688 0.169414 0.295086 -0.041033 0.000276 3 H -0.008128 0.169414 0.348001 -0.013557 0.002873 -0.000235 4 H -0.011150 0.295086 -0.013557 0.442845 -0.002456 0.001110 5 C 0.342650 -0.041033 0.002873 -0.002456 4.917190 0.394967 6 H -0.023652 0.000276 -0.000235 0.001110 0.394967 0.519228 7 H -0.040856 0.004816 -0.000319 -0.000214 0.395373 -0.015998 8 H -0.022374 0.001617 -0.000063 -0.000188 0.397456 -0.019793 9 C 0.004293 -0.000359 0.001044 -0.000025 0.000084 -0.000003 10 N 0.385160 -0.052946 0.000838 0.004381 -0.072570 0.005528 11 H -0.032050 0.003518 0.000634 -0.000432 0.004048 -0.000118 12 C -0.056894 -0.003649 -0.000589 0.000100 -0.005696 0.000095 13 H 0.005988 -0.000092 -0.000097 0.000026 0.000107 0.000006 14 H -0.013132 0.014597 -0.002131 -0.000627 -0.003681 0.000199 15 H -0.005714 -0.000718 0.000138 0.000007 0.003894 -0.000044 16 O 0.386163 -0.050743 0.004374 0.007853 -0.057749 0.003393 17 H -0.035515 0.005454 0.000730 0.000027 0.002398 0.000204 18 C 0.000086 -0.000002 0.000044 -0.000001 0.000001 0.000000 19 H -0.000006 0.000000 -0.000005 0.000000 -0.000000 -0.000000 20 H -0.000008 -0.000000 -0.000003 0.000000 -0.000000 -0.000000 21 H -0.000006 0.000000 -0.000002 0.000000 -0.000000 -0.000000 22 O 0.001398 -0.000072 0.000551 -0.000045 -0.000001 0.000013 23 O 0.001538 -0.000039 -0.000353 -0.000032 0.000011 0.000004 24 H -0.000040 0.002770 -0.007218 -0.000182 -0.000004 -0.000001 25 N 0.000906 -0.112505 0.194714 0.007687 0.000005 0.000030 26 H 0.001980 0.001439 -0.011025 0.000188 0.000030 -0.000008 27 C 0.000026 0.006023 -0.021740 -0.000394 -0.000012 -0.000001 28 H 0.000019 0.002005 -0.004357 0.000117 0.000004 -0.000001 29 H 0.000199 0.000085 -0.003202 -0.000009 -0.000000 -0.000001 30 H -0.000022 -0.000203 0.003420 -0.000001 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040856 -0.022374 0.004293 0.385160 -0.032050 -0.056894 2 O 0.004816 0.001617 -0.000359 -0.052946 0.003518 -0.003649 3 H -0.000319 -0.000063 0.001044 0.000838 0.000634 -0.000589 4 H -0.000214 -0.000188 -0.000025 0.004381 -0.000432 0.000100 5 C 0.395373 0.397456 0.000084 -0.072570 0.004048 -0.005696 6 H -0.015998 -0.019793 -0.000003 0.005528 -0.000118 0.000095 7 H 0.531363 -0.021199 -0.000003 0.002386 0.000027 -0.000877 8 H -0.021199 0.525181 0.000000 -0.003138 -0.000221 0.001798 9 C -0.000003 0.000000 4.533287 -0.001398 -0.006886 0.000334 10 N 0.002386 -0.003138 -0.001398 6.664413 0.342514 0.296430 11 H 0.000027 -0.000221 -0.006886 0.342514 0.420126 -0.032338 12 C -0.000877 0.001798 0.000334 0.296430 -0.032338 4.814962 13 H -0.000082 0.000504 0.000032 -0.020120 -0.010876 0.405770 14 H 0.000709 -0.000431 0.000009 -0.046296 0.003557 0.405177 15 H -0.000221 -0.001902 -0.000013 -0.035314 0.002785 0.413471 16 O 0.000691 0.003522 0.001634 -0.058766 -0.004075 0.003096 17 H -0.000313 -0.000167 -0.014648 -0.000253 0.006033 -0.000484 18 C -0.000000 0.000000 0.328922 -0.000274 0.002818 0.000003 19 H -0.000000 -0.000000 -0.035586 0.000024 -0.000088 -0.000002 20 H 0.000000 -0.000000 -0.031138 0.000041 -0.000483 0.000001 21 H -0.000000 -0.000000 -0.021532 0.000002 0.000024 -0.000000 22 O 0.000009 0.000011 0.488059 0.000549 -0.000770 0.000044 23 O -0.000001 0.000003 0.455324 -0.028046 0.066350 -0.000416 24 H -0.000001 -0.000001 0.000444 0.000014 0.000121 0.000006 25 N 0.000033 -0.000004 0.001799 -0.000109 -0.000251 0.000396 26 H -0.000004 -0.000008 -0.013000 0.002136 -0.003261 -0.000376 27 C -0.000001 0.000019 0.000197 -0.000389 -0.000240 -0.000740 28 H -0.000001 0.000012 -0.000019 0.000080 -0.000063 -0.000093 29 H -0.000003 -0.000025 -0.000016 0.000335 0.000217 0.001368 30 H 0.000000 0.000001 0.000041 -0.000010 -0.000044 0.000030 13 14 15 16 17 18 1 C 0.005988 -0.013132 -0.005714 0.386163 -0.035515 0.000086 2 O -0.000092 0.014597 -0.000718 -0.050743 0.005454 -0.000002 3 H -0.000097 -0.002131 0.000138 0.004374 0.000730 0.000044 4 H 0.000026 -0.000627 0.000007 0.007853 0.000027 -0.000001 5 C 0.000107 -0.003681 0.003894 -0.057749 0.002398 0.000001 6 H 0.000006 0.000199 -0.000044 0.003393 0.000204 0.000000 7 H -0.000082 0.000709 -0.000221 0.000691 -0.000313 -0.000000 8 H 0.000504 -0.000431 -0.001902 0.003522 -0.000167 0.000000 9 C 0.000032 0.000009 -0.000013 0.001634 -0.014648 0.328922 10 N -0.020120 -0.046296 -0.035314 -0.058766 -0.000253 -0.000274 11 H -0.010876 0.003557 0.002785 -0.004075 0.006033 0.002818 12 C 0.405770 0.405177 0.413471 0.003096 -0.000484 0.000003 13 H 0.525561 -0.027367 -0.021064 -0.000170 0.000012 -0.000002 14 H -0.027367 0.582990 -0.039976 0.000090 0.000057 -0.000001 15 H -0.021064 -0.039976 0.544518 0.000008 -0.000066 -0.000001 16 O -0.000170 0.000090 0.000008 7.879496 0.297051 -0.000127 17 H 0.000012 0.000057 -0.000066 0.297051 0.333725 0.002391 18 C -0.000002 -0.000001 -0.000001 -0.000127 0.002391 5.005989 19 H 0.000003 0.000000 0.000000 0.000013 -0.000224 0.385102 20 H -0.000001 0.000000 0.000000 0.000012 0.000031 0.390340 21 H 0.000000 0.000000 0.000000 0.000007 -0.000079 0.388358 22 O 0.000010 -0.000010 -0.000001 -0.045654 0.104702 -0.089700 23 O 0.001049 -0.000182 -0.000081 -0.000228 0.001706 -0.085128 24 H -0.000001 -0.000044 0.000001 -0.000073 0.000110 0.000023 25 N 0.000027 0.000530 0.000005 -0.000495 -0.000012 -0.000365 26 H 0.000039 -0.000582 0.000064 -0.000101 0.000491 0.001085 27 C 0.000003 0.000818 0.000048 0.000008 -0.000028 0.000020 28 H 0.000012 0.000041 -0.000003 0.000006 -0.000010 -0.000001 29 H 0.000669 -0.001016 0.000148 -0.000014 0.000029 0.000008 30 H -0.000012 0.000184 -0.000004 0.000000 -0.000010 -0.000004 19 20 21 22 23 24 1 C -0.000006 -0.000008 -0.000006 0.001398 0.001538 -0.000040 2 O 0.000000 -0.000000 0.000000 -0.000072 -0.000039 0.002770 3 H -0.000005 -0.000003 -0.000002 0.000551 -0.000353 -0.007218 4 H 0.000000 0.000000 0.000000 -0.000045 -0.000032 -0.000182 5 C -0.000000 -0.000000 -0.000000 -0.000001 0.000011 -0.000004 6 H -0.000000 -0.000000 -0.000000 0.000013 0.000004 -0.000001 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000011 0.000003 -0.000001 9 C -0.035586 -0.031138 -0.021532 0.488059 0.455324 0.000444 10 N 0.000024 0.000041 0.000002 0.000549 -0.028046 0.000014 11 H -0.000088 -0.000483 0.000024 -0.000770 0.066350 0.000121 12 C -0.000002 0.000001 -0.000000 0.000044 -0.000416 0.000006 13 H 0.000003 -0.000001 0.000000 0.000010 0.001049 -0.000001 14 H 0.000000 0.000000 0.000000 -0.000010 -0.000182 -0.000044 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000081 0.000001 16 O 0.000013 0.000012 0.000007 -0.045654 -0.000228 -0.000073 17 H -0.000224 0.000031 -0.000079 0.104702 0.001706 0.000110 18 C 0.385102 0.390340 0.388358 -0.089700 -0.085128 0.000023 19 H 0.548156 -0.019820 -0.018918 0.004858 0.011489 -0.000012 20 H -0.019820 0.536360 -0.019101 0.006775 0.003122 -0.000002 21 H -0.018918 -0.019101 0.538824 0.001812 0.000547 0.000010 22 O 0.004858 0.006775 0.001812 8.130499 -0.097042 0.000032 23 O 0.011489 0.003122 0.000547 -0.097042 8.172230 0.000161 24 H -0.000012 -0.000002 0.000010 0.000032 0.000161 0.437707 25 N 0.000008 -0.000005 0.000140 0.000530 -0.035493 0.360663 26 H 0.000152 0.000135 -0.000788 0.000510 0.071550 -0.018126 27 C -0.000002 -0.000001 -0.000002 0.000007 0.001031 -0.029234 28 H 0.000000 -0.000000 0.000000 -0.000000 -0.000062 -0.004745 29 H -0.000002 -0.000000 -0.000001 -0.000004 0.000649 0.006829 30 H 0.000005 0.000000 0.000001 0.000000 0.000224 -0.005388 25 26 27 28 29 30 1 C 0.000906 0.001980 0.000026 0.000019 0.000199 -0.000022 2 O -0.112505 0.001439 0.006023 0.002005 0.000085 -0.000203 3 H 0.194714 -0.011025 -0.021740 -0.004357 -0.003202 0.003420 4 H 0.007687 0.000188 -0.000394 0.000117 -0.000009 -0.000001 5 C 0.000005 0.000030 -0.000012 0.000004 -0.000000 0.000000 6 H 0.000030 -0.000008 -0.000001 -0.000001 -0.000001 0.000000 7 H 0.000033 -0.000004 -0.000001 -0.000001 -0.000003 0.000000 8 H -0.000004 -0.000008 0.000019 0.000012 -0.000025 0.000001 9 C 0.001799 -0.013000 0.000197 -0.000019 -0.000016 0.000041 10 N -0.000109 0.002136 -0.000389 0.000080 0.000335 -0.000010 11 H -0.000251 -0.003261 -0.000240 -0.000063 0.000217 -0.000044 12 C 0.000396 -0.000376 -0.000740 -0.000093 0.001368 0.000030 13 H 0.000027 0.000039 0.000003 0.000012 0.000669 -0.000012 14 H 0.000530 -0.000582 0.000818 0.000041 -0.001016 0.000184 15 H 0.000005 0.000064 0.000048 -0.000003 0.000148 -0.000004 16 O -0.000495 -0.000101 0.000008 0.000006 -0.000014 0.000000 17 H -0.000012 0.000491 -0.000028 -0.000010 0.000029 -0.000010 18 C -0.000365 0.001085 0.000020 -0.000001 0.000008 -0.000004 19 H 0.000008 0.000152 -0.000002 0.000000 -0.000002 0.000005 20 H -0.000005 0.000135 -0.000001 -0.000000 -0.000000 0.000000 21 H 0.000140 -0.000788 -0.000002 0.000000 -0.000001 0.000001 22 O 0.000530 0.000510 0.000007 -0.000000 -0.000004 0.000000 23 O -0.035493 0.071550 0.001031 -0.000062 0.000649 0.000224 24 H 0.360663 -0.018126 -0.029234 -0.004745 0.006829 -0.005388 25 N 6.560110 0.317191 0.267426 -0.027788 -0.030430 -0.024483 26 H 0.317191 0.408625 -0.031860 0.006663 -0.005663 -0.005813 27 C 0.267426 -0.031860 4.810851 0.410064 0.408838 0.411713 28 H -0.027788 0.006663 0.410064 0.522358 -0.023009 -0.025008 29 H -0.030430 -0.005663 0.408838 -0.023009 0.519248 -0.025117 30 H -0.024483 -0.005813 0.411713 -0.025008 -0.025117 0.525989 Mulliken charges: 1 1 C 0.327875 2 O -0.614197 3 H 0.346247 4 H 0.269884 5 C -0.277891 6 H 0.134801 7 H 0.144685 8 H 0.139389 9 C 0.309121 10 N -0.385202 11 H 0.239423 12 C -0.240928 13 H 0.140067 14 H 0.126518 15 H 0.140033 16 O -0.369224 17 H 0.296654 18 C -0.329587 19 H 0.124854 20 H 0.133745 21 H 0.130704 22 O -0.507071 23 O -0.539888 24 H 0.256181 25 N -0.480262 26 H 0.278337 27 C -0.232447 28 H 0.143780 29 H 0.149889 30 H 0.144508 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.327875 2 O -0.344313 5 C 0.140984 9 C 0.309121 10 N -0.145779 12 C 0.165690 16 O -0.072570 18 C 0.059717 22 O -0.507071 23 O -0.539888 25 N 0.400503 27 C 0.205730 APT charges: 1 1 C 1.723653 2 O -1.259662 3 H 0.808609 4 H 0.245075 5 C -0.074996 6 H 0.026242 7 H 0.001791 8 H 0.025266 9 C 1.416296 10 N -0.953987 11 H 0.391501 12 C 0.372556 13 H 0.013301 14 H -0.034865 15 H -0.024958 16 O -1.139838 17 H 0.770824 18 C -0.097072 19 H -0.004925 20 H 0.005756 21 H 0.006349 22 O -1.164265 23 O -1.234083 24 H 0.182173 25 N -0.725110 26 H 0.427138 27 C 0.297366 28 H -0.000025 29 H 0.016311 30 H -0.016424 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723653 2 O -1.014587 5 C -0.021696 9 C 1.416296 10 N -0.562486 12 C 0.326035 16 O -0.369014 18 C -0.089891 22 O -1.164265 23 O -1.234083 25 N 0.692810 27 C 0.297228 Electronic spatial extent (au): = 2697.1981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7236 Y= 5.5816 Z= -0.8328 Tot= 6.2662 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.3006 YY= -69.4740 ZZ= -70.2966 XY= 5.0695 XZ= -3.2221 YZ= -6.6233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2769 YY= 1.5497 ZZ= 0.7272 XY= 5.0695 XZ= -3.2221 YZ= -6.6233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0090 YYY= 46.7384 ZZZ= -20.2089 XYY= -4.1229 XXY= -8.3073 XXZ= -1.1642 XZZ= -11.1834 YZZ= 12.4806 YYZ= -4.3706 XYZ= -11.1363 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1895.9956 YYYY= -979.4459 ZZZZ= -414.7506 XXXY= 23.5839 XXXZ= -5.5764 YYYX= 10.7584 YYYZ= -37.8215 ZZZX= 12.6563 ZZZY= -11.6119 XXYY= -498.5256 XXZZ= -387.0326 YYZZ= -247.4093 XXYZ= -12.0513 YYXZ= 0.7948 ZZXY= 8.0267 N-N= 8.359530419774D+02 E-N=-3.196264661266D+03 KE= 6.476611737548D+02 Exact polarizability: 129.774 2.251 118.156 0.834 5.239 109.616 Approx polarizability: 110.229 0.086 110.408 1.764 7.917 108.277 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076047 -0.000129950 -0.000028271 2 8 0.000101397 -0.000306236 -0.000702407 3 1 -0.000021507 -0.000028396 -0.000032298 4 1 0.000000648 0.000410849 0.000799494 5 6 -0.000031831 -0.000017374 0.000031460 6 1 0.000002922 0.000021409 0.000070849 7 1 0.000029907 0.000128014 -0.000135365 8 1 0.000129887 -0.000148575 -0.000032724 9 6 -0.000006780 -0.000160541 -0.000135834 10 7 -0.000087451 0.000127400 0.000005663 11 1 -0.000020724 0.000015696 0.000002916 12 6 -0.000007989 -0.000050247 -0.000086600 13 1 0.000004516 -0.000022323 -0.000022525 14 1 0.000066659 -0.000126125 0.000084118 15 1 0.000091144 0.000013705 -0.000065398 16 8 -0.000173188 0.000204718 0.000116073 17 1 -0.000026574 0.000036543 0.000008611 18 6 -0.000125342 0.000006355 -0.000190915 19 1 -0.000174471 -0.000118368 -0.000145623 20 1 -0.000047732 0.000200378 -0.000080868 21 1 -0.000153528 -0.000150405 0.000378133 22 8 0.000417300 0.000320083 0.000275061 23 8 0.000093358 -0.000075909 -0.000041739 24 1 -0.000039807 -0.000022467 0.000023939 25 7 -0.000093552 -0.000068541 -0.000017220 26 1 -0.000003178 -0.000000380 -0.000010969 27 6 0.000013517 0.000003493 -0.000010896 28 1 0.000002913 -0.000015524 -0.000003501 29 1 0.000006931 -0.000019008 -0.000027885 30 1 -0.000023489 -0.000028273 -0.000025276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000799494 RMS 0.000165565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07391 0.00012 0.00021 0.00029 0.00069 Eigenvalues --- 0.00085 0.00101 0.00137 0.00155 0.00202 Eigenvalues --- 0.00221 0.00292 0.00415 0.00573 0.00754 Eigenvalues --- 0.00850 0.01168 0.01382 0.01471 0.01719 Eigenvalues --- 0.02349 0.02881 0.03154 0.03376 0.03844 Eigenvalues --- 0.04301 0.04491 0.04754 0.04973 0.05286 Eigenvalues --- 0.05683 0.06472 0.07095 0.07860 0.08144 Eigenvalues --- 0.08279 0.08878 0.09544 0.09554 0.09762 Eigenvalues --- 0.09935 0.10242 0.10426 0.10651 0.11412 Eigenvalues --- 0.11899 0.12694 0.13473 0.14549 0.15365 Eigenvalues --- 0.15693 0.17368 0.17700 0.19265 0.21466 Eigenvalues --- 0.23100 0.23824 0.24278 0.29019 0.32618 Eigenvalues --- 0.39653 0.40778 0.44155 0.53033 0.62335 Eigenvalues --- 0.64386 0.65408 0.72581 0.76985 0.78067 Eigenvalues --- 0.80997 0.83040 0.84004 0.85562 0.86220 Eigenvalues --- 0.86968 0.89792 0.94082 1.05681 1.07606 Eigenvalues --- 1.09353 1.10994 1.16218 1.37756 Eigenvectors required to have negative eigenvalues: X3 Y2 Y1 Y3 Z1 1 0.57608 -0.40571 0.32932 0.32186 -0.30684 Z2 Z3 Y4 Z4 X17 1 0.24251 0.15497 -0.13013 0.10458 -0.09715 RFO step: Lambda0=4.677248045D-08 Lambda=-4.46184404D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.869 B after Tr= 0.000923 0.005757 -0.003598 Rot= 1.000000 -0.000390 -0.000182 -0.000256 Ang= -0.06 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.88556 0.00008 0.00000 0.00420 0.00589 -2.87967 Y1 -1.60722 -0.00013 0.00000 0.00855 0.01297 -1.59425 Z1 -0.16007 -0.00003 0.00000 -0.00584 -0.00963 -0.16970 X2 -3.17817 0.00010 0.00000 -0.04336 -0.04387 -3.22204 Y2 1.14650 -0.00031 0.00000 0.03164 0.03753 1.18403 Z2 -2.31728 -0.00070 0.00000 0.02649 0.02498 -2.29231 X3 -1.14735 -0.00002 0.00000 -0.02602 -0.02714 -1.17449 Y3 2.40582 -0.00003 0.00000 0.00377 0.01064 2.41646 Z3 -2.20016 -0.00003 0.00000 -0.00693 -0.00823 -2.20839 X4 -3.30614 0.00000 0.00000 -0.09362 -0.09435 -3.40049 Y4 0.37833 0.00041 0.00000 0.05425 0.06133 0.43966 Z4 -3.95784 0.00080 0.00000 0.02141 0.01939 -3.93846 X5 -5.63390 -0.00003 0.00000 0.01213 0.01422 -5.61968 Y5 -2.33041 -0.00002 0.00000 -0.01904 -0.01609 -2.34649 Z5 -0.11006 0.00003 0.00000 0.01085 0.00746 -0.10261 X6 -6.18707 0.00000 0.00000 0.00067 0.00243 -6.18464 Y6 -3.00903 0.00002 0.00000 -0.00197 0.00215 -3.00687 Z6 -1.97218 0.00007 0.00000 0.00820 0.00449 -1.96768 X7 -5.87509 0.00003 0.00000 0.04059 0.04396 -5.83113 Y7 -3.86279 0.00013 0.00000 -0.03802 -0.03622 -3.89901 Z7 1.25562 -0.00014 0.00000 -0.00616 -0.01069 1.24494 X8 -6.82999 0.00013 0.00000 0.00194 0.00343 -6.82656 Y8 -0.74440 -0.00015 0.00000 -0.03784 -0.03594 -0.78034 Z8 0.41828 -0.00003 0.00000 0.04224 0.04051 0.45879 X9 4.44318 -0.00001 0.00000 0.00331 0.00501 4.44819 Y9 -1.28910 -0.00016 0.00000 0.02107 0.02884 -1.26026 Z9 0.35265 -0.00014 0.00000 -0.00264 -0.00884 0.34381 X10 -1.87374 -0.00009 0.00000 0.01321 0.01516 -1.85859 Y10 -0.59192 0.00013 0.00000 -0.00193 0.00134 -0.59058 Z10 1.97389 0.00001 0.00000 -0.00586 -0.00925 1.96464 X11 0.03057 -0.00002 0.00000 0.01039 0.01212 0.04269 Y11 -0.25480 0.00002 0.00000 0.01005 0.01436 -0.24045 Z11 1.89427 0.00000 0.00000 -0.01338 -0.01719 1.87708 X12 -3.29796 -0.00001 0.00000 0.01329 0.01488 -3.28308 Y12 1.20871 -0.00005 0.00000 -0.02658 -0.02523 1.18348 Z12 3.47302 -0.00009 0.00000 0.02309 0.02160 3.49462 X13 -2.03730 0.00000 0.00000 0.01930 0.02101 -2.01630 Y13 1.99472 -0.00002 0.00000 -0.03410 -0.03322 1.96150 Z13 4.89992 -0.00002 0.00000 0.02176 0.02042 4.92034 X14 -4.05385 0.00007 0.00000 -0.00340 -0.00302 -4.05686 Y14 2.75745 -0.00013 0.00000 -0.01991 -0.01808 2.73938 Z14 2.32215 0.00008 0.00000 0.04407 0.04408 2.36623 X15 -4.86760 0.00009 0.00000 0.02632 0.02874 -4.83885 Y15 0.29322 0.00001 0.00000 -0.04647 -0.04668 0.24654 Z15 4.45359 -0.00007 0.00000 0.02479 0.02314 4.47673 X16 -1.47056 -0.00017 0.00000 0.00769 0.00968 -1.46089 Y16 -3.17706 0.00020 0.00000 0.03722 0.04340 -3.13366 Z16 -1.46818 0.00012 0.00000 -0.03524 -0.04075 -1.50893 X17 0.42667 -0.00003 0.00000 0.00680 0.00873 0.43540 Y17 -2.91448 0.00004 0.00000 0.04837 0.05533 -2.85915 Z17 -1.20983 0.00001 0.00000 -0.04484 -0.05083 -1.26066 X18 7.26960 -0.00013 0.00000 -0.01199 -0.00993 7.25968 Y18 -1.68271 0.00001 0.00000 -0.02883 -0.01993 -1.70263 Z18 0.66828 -0.00019 0.00000 0.05736 0.04980 0.71808 X19 8.01377 -0.00017 0.00000 -0.02657 -0.02453 7.98923 Y19 -0.52351 -0.00012 0.00000 -0.04736 -0.03928 -0.56280 Z19 2.19852 -0.00015 0.00000 0.07764 0.07069 2.26921 X20 7.67247 -0.00005 0.00000 -0.05560 -0.05239 7.62008 Y20 -3.67557 0.00020 0.00000 -0.03673 -0.02791 -3.70348 Z20 1.01284 -0.00008 0.00000 0.05989 0.05063 1.06348 X21 8.21165 -0.00015 0.00000 0.03677 0.03794 8.24959 Y21 -1.15482 -0.00015 0.00000 -0.04159 -0.03081 -1.18564 Z21 -1.09547 0.00038 0.00000 0.08098 0.07345 -1.02202 X22 3.28254 0.00042 0.00000 0.00887 0.01084 3.29337 Y22 -2.84842 0.00032 0.00000 0.05595 0.06422 -2.78421 Z22 -1.00468 0.00028 0.00000 -0.04695 -0.05392 -1.05859 X23 3.44709 0.00009 0.00000 0.00851 0.00964 3.45672 Y23 0.59525 -0.00008 0.00000 0.02333 0.02975 0.62500 Z23 1.42488 -0.00004 0.00000 -0.00214 -0.00651 1.41837 X24 1.68873 -0.00004 0.00000 -0.01652 -0.01889 1.66984 Y24 3.91367 -0.00002 0.00000 -0.03318 -0.02378 3.88989 Z24 -3.54646 0.00002 0.00000 -0.03245 -0.03363 -3.58009 X25 0.76450 -0.00009 0.00000 -0.01025 -0.01190 0.75260 Y25 3.67435 -0.00007 0.00000 -0.01616 -0.00852 3.66583 Z25 -1.88291 -0.00002 0.00000 -0.02669 -0.02770 -1.91061 X26 1.92749 -0.00000 0.00000 -0.01183 -0.01251 1.91498 Y26 2.63508 -0.00000 0.00000 -0.01622 -0.00892 2.62615 Z26 -0.69506 -0.00001 0.00000 -0.02437 -0.02662 -0.72167 X27 0.12757 0.00001 0.00000 0.01240 0.00991 0.13749 Y27 6.12395 0.00000 0.00000 -0.00583 0.00060 6.12454 Z27 -0.73393 -0.00001 0.00000 -0.03657 -0.03544 -0.76937 X28 -1.18410 0.00000 0.00000 0.01881 0.01536 -1.16875 Y28 7.14134 -0.00002 0.00000 -0.00007 0.00665 7.14798 Z28 -1.95363 -0.00000 0.00000 -0.03864 -0.03625 -1.98988 X29 -0.79090 0.00001 0.00000 0.01183 0.01017 -0.78072 Y29 5.77977 -0.00002 0.00000 0.00854 0.01308 5.79286 Z29 1.07690 -0.00003 0.00000 -0.03401 -0.03281 1.04410 X30 1.80946 -0.00002 0.00000 0.02237 0.01941 1.82887 Y30 7.27408 -0.00003 0.00000 -0.01863 -0.01158 7.26250 Z30 -0.42007 -0.00003 0.00000 -0.04376 -0.04237 -0.46244 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.094349 0.001800 NO RMS Displacement 0.031299 0.001200 NO Predicted change in Energy=-2.393378D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523855 -0.843642 -0.089804 2 8 0 -1.705032 0.626564 -1.213037 3 1 0 -0.621512 1.278736 -1.168629 4 1 0 -1.799462 0.232660 -2.084142 5 6 0 -2.973807 -1.241710 -0.054299 6 1 0 -3.272771 -1.591168 -1.041254 7 1 0 -3.085699 -2.063267 0.658792 8 1 0 -3.612459 -0.412941 0.242782 9 6 0 2.353879 -0.666903 0.181934 10 7 0 -0.983521 -0.312520 1.039644 11 1 0 0.022591 -0.127238 0.993310 12 6 0 -1.737331 0.626268 1.849272 13 1 0 -1.066978 1.037983 2.603733 14 1 0 -2.146798 1.449616 1.252155 15 1 0 -2.560611 0.130461 2.368982 16 8 0 -0.773068 -1.658261 -0.798491 17 1 0 0.230405 -1.512999 -0.667111 18 6 0 3.841656 -0.900995 0.379990 19 1 0 4.227720 -0.297820 1.200816 20 1 0 4.032372 -1.959795 0.562768 21 1 0 4.365493 -0.627412 -0.540829 22 8 0 1.742777 -1.473338 -0.560183 23 8 0 1.829220 0.330735 0.750571 24 1 0 0.883641 2.058441 -1.894502 25 7 0 0.398259 1.939872 -1.011051 26 1 0 1.013362 1.389699 -0.381893 27 6 0 0.072754 3.240969 -0.407134 28 1 0 -0.618474 3.782549 -1.052997 29 1 0 -0.413141 3.065448 0.552512 30 1 0 0.967797 3.843149 -0.244712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.859028 0.000000 3 H 2.546091 1.265432 0.000000 4 H 2.282931 0.960678 1.822089 0.000000 5 C 1.504021 2.538289 3.623213 2.770039 0.000000 6 H 2.126678 2.721332 3.909188 2.566048 1.088844 7 H 2.118310 3.556005 4.536592 3.801233 1.093606 8 H 2.158329 2.615005 3.714783 3.019658 1.087654 9 C 3.891260 4.482607 3.802957 4.816073 5.363810 10 N 1.360039 2.545001 2.745836 3.274298 2.453843 11 H 2.019373 2.901873 2.658122 3.594457 3.364214 12 C 2.442585 3.062479 3.283061 3.953547 2.939694 13 H 3.317287 3.891544 3.806195 4.812614 3.987247 14 H 2.729092 2.636236 2.866338 3.568263 3.103869 15 H 2.840663 3.716045 4.194440 4.518861 2.815293 16 O 1.315113 2.502165 2.964106 2.506385 2.360210 17 H 1.964371 2.936270 2.961599 3.029136 3.273548 18 C 5.386344 5.969666 5.202818 6.259340 6.837780 19 H 5.919818 6.471378 5.622709 6.884715 7.370770 20 H 5.704674 6.539155 5.928276 6.769290 7.069863 21 H 5.910550 6.235030 5.375663 6.413128 7.381017 22 O 3.359861 4.089401 3.678856 4.216674 4.749289 23 O 3.650822 4.053912 3.253939 4.605708 5.117565 24 H 4.180318 3.035770 1.843995 3.250920 5.399746 25 N 3.505877 2.487853 1.225505 2.982629 4.733780 26 H 3.392728 2.943271 1.817713 3.485452 4.788440 27 C 4.397035 3.262686 2.216357 3.920137 5.431431 28 H 4.811351 3.341626 2.506483 3.880684 5.638100 29 H 4.114273 3.276325 2.489595 4.110782 5.047459 30 H 5.310211 4.292795 3.155271 4.906817 6.436481 6 7 8 9 10 6 H 0.000000 7 H 1.774269 0.000000 8 H 1.775487 1.781606 0.000000 9 C 5.831779 5.636154 5.972051 0.000000 10 N 3.347498 2.762122 2.748889 3.464028 0.000000 11 H 4.140284 3.677170 3.722702 2.526751 1.024079 12 C 3.953447 3.235574 2.678969 4.603293 1.450879 13 H 5.006385 4.180404 3.762811 4.524821 2.068139 14 H 3.971638 3.684286 2.576066 5.087349 2.122145 15 H 3.885986 2.830709 2.433598 5.437939 2.109641 16 O 2.512359 2.763325 3.270659 3.423715 2.287805 17 H 3.523966 3.613497 4.099468 2.438422 2.414080 18 C 7.287753 7.029712 7.471335 1.519047 4.905484 19 H 7.934545 7.542990 7.899335 2.164630 5.213754 20 H 7.488250 7.119470 7.806318 2.152660 5.300954 21 H 7.715072 7.682515 8.019212 2.137882 5.586502 22 O 5.039944 5.014788 5.517948 1.254800 3.367440 23 O 5.738872 5.467732 5.515684 1.262496 2.899802 24 H 5.596735 6.266055 5.557933 3.728362 4.209152 25 N 5.093684 5.563404 4.815982 3.470294 3.344837 26 H 5.262249 5.459698 5.003794 2.518829 2.984269 27 C 5.911362 6.264738 5.230129 4.563113 3.979468 28 H 5.993519 6.571985 5.314614 5.491589 4.613241 29 H 5.692245 5.784253 4.736112 4.660920 3.460246 30 H 6.938926 7.220311 6.271419 4.737490 4.767262 11 12 13 14 15 11 H 0.000000 12 C 2.097085 0.000000 13 H 2.266796 1.089997 0.000000 14 H 2.694387 1.096410 1.778263 0.000000 15 H 2.937995 1.092572 1.763418 1.777277 0.000000 16 O 2.487500 3.627606 4.351005 3.968776 4.053113 17 H 2.172676 3.844559 4.346163 4.255792 4.439436 18 C 3.944631 5.967949 5.727072 6.492120 6.782994 19 H 4.213700 6.070936 5.637941 6.609891 6.901411 20 H 4.429670 6.452308 6.257442 7.090944 7.148357 21 H 4.632985 6.672987 6.494117 7.066737 7.550648 22 O 2.680367 4.724931 4.920552 5.192016 5.447140 23 O 1.879513 3.743630 3.510324 4.160793 4.682945 24 H 3.722641 4.789202 5.008030 4.410859 5.810101 25 N 2.903710 3.803648 4.003372 3.440896 4.842881 26 H 2.274623 3.623152 3.655883 3.558134 4.682550 27 C 3.648093 3.899286 3.900956 3.299788 4.931196 28 H 4.459235 4.431378 4.594070 3.618297 5.368387 29 H 3.252293 3.063439 2.957300 2.471028 4.065137 30 H 4.264983 4.695828 4.485856 4.203607 5.750226 16 17 18 19 20 16 O 0.000000 17 H 1.022409 0.000000 18 C 4.822649 3.809475 0.000000 19 H 5.554810 4.576499 1.089322 0.000000 20 H 5.003619 4.020844 1.091255 1.790929 0.000000 21 H 5.247271 4.230741 1.094148 1.777903 1.761857 22 O 2.533864 1.516666 2.369977 3.264645 2.596133 23 O 3.623203 2.822302 2.388386 2.520041 3.183658 24 H 4.214237 3.832544 4.762502 5.129896 5.665589 25 N 3.789954 3.474017 4.675735 4.956248 5.557975 26 H 3.557379 3.019939 3.718466 3.960403 4.607159 27 C 4.987086 4.763681 5.655091 5.689664 6.608119 28 H 5.448952 5.377019 6.624333 6.724186 7.564098 29 H 4.926275 4.781612 5.819427 5.767969 6.709379 30 H 5.796791 5.423144 5.581775 5.464822 6.611944 21 22 23 24 25 21 H 0.000000 22 O 2.755831 0.000000 23 O 3.003072 2.231643 0.000000 24 H 4.601036 3.871949 3.297801 0.000000 25 N 4.748790 3.696081 2.782136 1.014958 0.000000 26 H 3.915454 2.959868 1.751999 1.658924 1.037729 27 C 5.780126 5.003708 3.590949 2.065956 1.470892 28 H 6.674578 5.782968 4.599899 2.436601 2.104985 29 H 6.137423 5.146519 3.542042 2.946793 2.090459 30 H 5.622983 5.381928 3.750957 2.431886 2.129345 26 27 28 29 30 26 H 0.000000 27 C 2.076676 0.000000 28 H 2.973045 1.090066 0.000000 29 H 2.390849 1.089873 1.770326 0.000000 30 H 2.457704 1.090918 1.781362 1.774084 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466915 -1.000319 -0.124196 2 8 0 -1.778984 0.535622 -1.123938 3 1 0 -0.747276 1.263579 -1.040421 4 1 0 -1.859022 0.205567 -2.022581 5 6 0 -2.881727 -1.510174 -0.103356 6 1 0 -3.171128 -1.802632 -1.111471 7 1 0 -2.918291 -2.391578 0.542992 8 1 0 -3.575784 -0.758948 0.266692 9 6 0 2.390604 -0.548140 0.114512 10 7 0 -0.948049 -0.519995 1.037601 11 1 0 0.040167 -0.254880 0.994237 12 6 0 -1.756006 0.291306 1.928693 13 1 0 -1.105237 0.692515 2.705626 14 1 0 -2.237269 1.125283 1.404306 15 1 0 -2.529929 -0.305736 2.416851 16 8 0 -0.669546 -1.696398 -0.904708 17 1 0 0.322268 -1.485280 -0.774111 18 6 0 3.895151 -0.682116 0.275429 19 1 0 4.249205 -0.117689 1.137223 20 1 0 4.168672 -1.734241 0.370606 21 1 0 4.380123 -0.297317 -0.626731 22 8 0 1.828987 -1.338091 -0.682411 23 8 0 1.802312 0.358268 0.767377 24 1 0 0.681268 2.211445 -1.719486 25 7 0 0.222236 1.986620 -0.842626 26 1 0 0.888425 1.437429 -0.266897 27 6 0 -0.189824 3.207160 -0.132690 28 1 0 -0.931558 3.743278 -0.724848 29 1 0 -0.643687 2.919680 0.815565 30 1 0 0.659884 3.861638 0.066704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9582245 0.5962119 0.4710513 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.1415620803 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 836.1204778920 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= 1.87D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999987 -0.004808 -0.001643 -0.000057 Ang= -0.58 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-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= 13803075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2140 1486. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2140. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2136 1553. Error on total polarization charges = 0.00565 SCF Done: E(RwB97XD) = -649.902998496 A.U. after 15 cycles NFock= 15 Conv=0.59D-10 -V/T= 2.0035 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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.74D+01 1.58D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 4.05D+00 3.63D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 7.98D-02 3.13D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.95D-04 2.69D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.13D-06 1.54D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.55D-08 1.18D-05. 80 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.94D-11 1.13D-06. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.75D-13 6.53D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.82D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 639 with 93 vectors. Isotropic polarizability for W= 0.000000 119.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24767 -19.21469 -19.19047 -19.18980 -14.46967 Alpha occ. eigenvalues -- -14.43312 -10.42468 -10.37603 -10.32491 -10.31014 Alpha occ. eigenvalues -- -10.28091 -10.26246 -1.17385 -1.14088 -1.07151 Alpha occ. eigenvalues -- -1.04760 -1.03141 -1.02016 -0.85166 -0.81253 Alpha occ. eigenvalues -- -0.79748 -0.79338 -0.69471 -0.65390 -0.63628 Alpha occ. eigenvalues -- -0.62345 -0.59482 -0.57774 -0.57404 -0.55785 Alpha occ. eigenvalues -- -0.52897 -0.52378 -0.52135 -0.51761 -0.51156 Alpha occ. eigenvalues -- -0.50640 -0.48575 -0.48280 -0.48021 -0.46803 Alpha occ. eigenvalues -- -0.46575 -0.46293 -0.44323 -0.43301 -0.36986 Alpha occ. eigenvalues -- -0.36424 -0.34616 -0.33827 -0.33047 -0.32441 Alpha virt. eigenvalues -- 0.10219 0.11553 0.11962 0.13374 0.13876 Alpha virt. eigenvalues -- 0.15101 0.16730 0.17165 0.17865 0.18615 Alpha virt. eigenvalues -- 0.19765 0.20791 0.20823 0.21317 0.22045 Alpha virt. eigenvalues -- 0.23191 0.23898 0.24495 0.26330 0.27313 Alpha virt. eigenvalues -- 0.29120 0.30619 0.31504 0.34020 0.35542 Alpha virt. eigenvalues -- 0.36623 0.37786 0.38185 0.38949 0.40027 Alpha virt. eigenvalues -- 0.40886 0.41157 0.41889 0.42184 0.43660 Alpha virt. eigenvalues -- 0.45551 0.46756 0.48261 0.48736 0.51126 Alpha virt. eigenvalues -- 0.51530 0.52188 0.54599 0.55894 0.57134 Alpha virt. eigenvalues -- 0.58278 0.59710 0.60450 0.62165 0.62587 Alpha virt. eigenvalues -- 0.63559 0.64782 0.65592 0.66195 0.66887 Alpha virt. eigenvalues -- 0.67303 0.67889 0.68004 0.68688 0.69471 Alpha virt. eigenvalues -- 0.69932 0.71000 0.72163 0.75425 0.75866 Alpha virt. eigenvalues -- 0.77696 0.78224 0.80024 0.83679 0.84471 Alpha virt. eigenvalues -- 0.86676 0.87236 0.88014 0.89605 0.91712 Alpha virt. eigenvalues -- 0.93826 0.95292 0.98124 1.01220 1.02165 Alpha virt. eigenvalues -- 1.04439 1.06693 1.07816 1.11216 1.12467 Alpha virt. eigenvalues -- 1.13841 1.15249 1.17937 1.21320 1.21647 Alpha virt. eigenvalues -- 1.23460 1.25037 1.26666 1.29412 1.31702 Alpha virt. eigenvalues -- 1.33298 1.33895 1.39252 1.39589 1.43592 Alpha virt. eigenvalues -- 1.44607 1.45814 1.48000 1.49917 1.50858 Alpha virt. eigenvalues -- 1.51247 1.52137 1.52968 1.53837 1.54970 Alpha virt. eigenvalues -- 1.55504 1.57433 1.57588 1.58530 1.59666 Alpha virt. eigenvalues -- 1.59744 1.60210 1.60934 1.61583 1.62832 Alpha virt. eigenvalues -- 1.63589 1.65246 1.66199 1.66519 1.67468 Alpha virt. eigenvalues -- 1.69482 1.71761 1.73285 1.74304 1.76367 Alpha virt. eigenvalues -- 1.77677 1.79759 1.81893 1.82243 1.84646 Alpha virt. eigenvalues -- 1.86963 1.87700 1.89686 1.91075 1.91894 Alpha virt. eigenvalues -- 1.92844 1.93743 1.94801 1.96090 1.98018 Alpha virt. eigenvalues -- 2.00486 2.01205 2.02103 2.05463 2.08467 Alpha virt. eigenvalues -- 2.09773 2.13437 2.14807 2.15906 2.17580 Alpha virt. eigenvalues -- 2.19609 2.22101 2.23157 2.24306 2.25857 Alpha virt. eigenvalues -- 2.27247 2.30458 2.34034 2.38894 2.40562 Alpha virt. eigenvalues -- 2.42004 2.44638 2.45663 2.47337 2.48007 Alpha virt. eigenvalues -- 2.48910 2.49985 2.51395 2.53629 2.53925 Alpha virt. eigenvalues -- 2.54484 2.55651 2.56026 2.56881 2.59061 Alpha virt. eigenvalues -- 2.60411 2.61870 2.63601 2.63852 2.65109 Alpha virt. eigenvalues -- 2.65132 2.66457 2.67977 2.68912 2.71544 Alpha virt. eigenvalues -- 2.73377 2.73905 2.76486 2.79241 2.79858 Alpha virt. eigenvalues -- 2.82100 2.84541 2.85587 2.87947 2.91081 Alpha virt. eigenvalues -- 2.93168 2.95502 2.97253 2.99770 3.00726 Alpha virt. eigenvalues -- 3.02969 3.04253 3.06634 3.11193 3.14968 Alpha virt. eigenvalues -- 3.15896 3.17056 3.19619 3.21572 3.24535 Alpha virt. eigenvalues -- 3.26564 3.27352 3.29395 3.35463 3.39528 Alpha virt. eigenvalues -- 3.40064 3.42098 3.44688 3.48502 3.49636 Alpha virt. eigenvalues -- 3.56923 3.62584 3.65538 3.73264 3.74412 Alpha virt. eigenvalues -- 3.84152 3.87504 3.88351 3.89197 3.89290 Alpha virt. eigenvalues -- 3.89515 3.90918 3.95655 3.96188 3.99260 Alpha virt. eigenvalues -- 4.02627 4.10792 4.15009 4.24586 4.28606 Alpha virt. eigenvalues -- 4.64291 4.80991 4.90784 4.95575 4.98316 Alpha virt. eigenvalues -- 5.02796 5.05666 5.11767 5.15274 5.19505 Alpha virt. eigenvalues -- 5.26118 5.45948 5.49937 5.68938 5.77579 Alpha virt. eigenvalues -- 5.93672 5.99987 23.84946 23.93247 23.99686 Alpha virt. eigenvalues -- 24.02880 24.06530 24.07060 35.66804 35.73627 Alpha virt. eigenvalues -- 50.05440 50.08502 50.11525 50.16378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.701557 0.090475 -0.008429 -0.011177 0.342897 -0.023651 2 O 0.090475 8.278268 0.169446 0.295131 -0.040376 0.000176 3 H -0.008429 0.169446 0.349034 -0.013439 0.002838 -0.000230 4 H -0.011177 0.295131 -0.013439 0.443203 -0.002452 0.001113 5 C 0.342897 -0.040376 0.002838 -0.002452 4.916847 0.394987 6 H -0.023651 0.000176 -0.000230 0.001113 0.394987 0.519359 7 H -0.040830 0.004822 -0.000326 -0.000206 0.395447 -0.016022 8 H -0.022461 0.001668 -0.000076 -0.000189 0.397629 -0.019860 9 C 0.004251 -0.000342 0.000997 -0.000026 0.000083 -0.000003 10 N 0.385036 -0.052841 0.000738 0.004370 -0.072480 0.005529 11 H -0.031998 0.003525 0.000588 -0.000427 0.004043 -0.000118 12 C -0.057154 -0.003800 -0.000540 0.000105 -0.005555 0.000098 13 H 0.006011 -0.000094 -0.000097 0.000025 0.000097 0.000006 14 H -0.013016 0.014873 -0.002044 -0.000640 -0.003610 0.000195 15 H -0.005749 -0.000731 0.000133 0.000007 0.003899 -0.000046 16 O 0.385960 -0.050679 0.004571 0.007599 -0.057743 0.003324 17 H -0.035398 0.005263 0.000757 0.000036 0.002341 0.000213 18 C 0.000087 -0.000002 0.000040 -0.000000 0.000001 0.000000 19 H -0.000007 0.000000 -0.000004 0.000000 -0.000000 -0.000000 20 H -0.000009 -0.000000 -0.000003 0.000000 -0.000000 -0.000000 21 H -0.000006 0.000000 -0.000001 -0.000000 -0.000000 -0.000000 22 O 0.001452 -0.000069 0.000534 -0.000048 -0.000000 0.000012 23 O 0.001423 -0.000035 -0.000397 -0.000026 0.000009 0.000004 24 H -0.000045 0.002770 -0.007175 -0.000193 -0.000005 -0.000000 25 N 0.001002 -0.113054 0.194221 0.007728 0.000020 0.000029 26 H 0.002051 0.001287 -0.010812 0.000193 0.000030 -0.000008 27 C 0.000021 0.006235 -0.022076 -0.000403 -0.000012 -0.000001 28 H 0.000018 0.002019 -0.004404 0.000122 0.000004 -0.000001 29 H 0.000192 0.000109 -0.003206 -0.000012 -0.000003 -0.000001 30 H -0.000022 -0.000199 0.003443 -0.000001 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040830 -0.022461 0.004251 0.385036 -0.031998 -0.057154 2 O 0.004822 0.001668 -0.000342 -0.052841 0.003525 -0.003800 3 H -0.000326 -0.000076 0.000997 0.000738 0.000588 -0.000540 4 H -0.000206 -0.000189 -0.000026 0.004370 -0.000427 0.000105 5 C 0.395447 0.397629 0.000083 -0.072480 0.004043 -0.005555 6 H -0.016022 -0.019860 -0.000003 0.005529 -0.000118 0.000098 7 H 0.531100 -0.021144 -0.000003 0.002353 0.000026 -0.000843 8 H -0.021144 0.524891 0.000001 -0.003183 -0.000228 0.001750 9 C -0.000003 0.000001 4.534411 -0.001399 -0.006987 0.000340 10 N 0.002353 -0.003183 -0.001399 6.663617 0.342836 0.296549 11 H 0.000026 -0.000228 -0.006987 0.342836 0.420188 -0.032397 12 C -0.000843 0.001750 0.000340 0.296549 -0.032397 4.814183 13 H -0.000082 0.000500 0.000033 -0.020082 -0.010930 0.405753 14 H 0.000693 -0.000392 0.000011 -0.046199 0.003515 0.405190 15 H -0.000233 -0.001891 -0.000013 -0.035352 0.002835 0.413439 16 O 0.000696 0.003532 0.001613 -0.059021 -0.003922 0.003076 17 H -0.000301 -0.000166 -0.014678 -0.000100 0.005884 -0.000478 18 C -0.000000 0.000000 0.327825 -0.000285 0.002761 0.000004 19 H -0.000000 -0.000000 -0.035408 0.000025 -0.000074 -0.000002 20 H 0.000000 -0.000000 -0.030874 0.000044 -0.000498 0.000001 21 H -0.000000 -0.000000 -0.021699 0.000002 0.000030 -0.000000 22 O 0.000010 0.000011 0.487917 0.000574 -0.000967 0.000045 23 O -0.000001 0.000003 0.455706 -0.027850 0.065993 -0.000418 24 H -0.000001 -0.000001 0.000471 0.000010 0.000130 0.000007 25 N 0.000034 0.000001 0.001784 -0.000121 -0.000326 0.000359 26 H -0.000004 -0.000007 -0.013219 0.002040 -0.003005 -0.000366 27 C -0.000001 0.000018 0.000209 -0.000405 -0.000246 -0.000636 28 H -0.000001 0.000011 -0.000020 0.000079 -0.000064 -0.000087 29 H -0.000002 -0.000024 -0.000016 0.000415 0.000200 0.001327 30 H 0.000000 0.000001 0.000042 -0.000008 -0.000048 0.000023 13 14 15 16 17 18 1 C 0.006011 -0.013016 -0.005749 0.385960 -0.035398 0.000087 2 O -0.000094 0.014873 -0.000731 -0.050679 0.005263 -0.000002 3 H -0.000097 -0.002044 0.000133 0.004571 0.000757 0.000040 4 H 0.000025 -0.000640 0.000007 0.007599 0.000036 -0.000000 5 C 0.000097 -0.003610 0.003899 -0.057743 0.002341 0.000001 6 H 0.000006 0.000195 -0.000046 0.003324 0.000213 0.000000 7 H -0.000082 0.000693 -0.000233 0.000696 -0.000301 -0.000000 8 H 0.000500 -0.000392 -0.001891 0.003532 -0.000166 0.000000 9 C 0.000033 0.000011 -0.000013 0.001613 -0.014678 0.327825 10 N -0.020082 -0.046199 -0.035352 -0.059021 -0.000100 -0.000285 11 H -0.010930 0.003515 0.002835 -0.003922 0.005884 0.002761 12 C 0.405753 0.405190 0.413439 0.003076 -0.000478 0.000004 13 H 0.525673 -0.027134 -0.021158 -0.000170 0.000013 -0.000002 14 H -0.027134 0.581495 -0.039895 0.000101 0.000058 -0.000001 15 H -0.021158 -0.039895 0.544890 0.000006 -0.000065 -0.000001 16 O -0.000170 0.000101 0.000006 7.878569 0.297215 -0.000129 17 H 0.000013 0.000058 -0.000065 0.297215 0.333777 0.002400 18 C -0.000002 -0.000001 -0.000001 -0.000129 0.002400 5.007349 19 H 0.000003 0.000000 0.000000 0.000013 -0.000226 0.384784 20 H -0.000001 0.000000 0.000000 0.000013 0.000030 0.390229 21 H 0.000000 0.000000 0.000000 0.000007 -0.000075 0.388489 22 O 0.000011 -0.000010 -0.000001 -0.045494 0.104573 -0.090016 23 O 0.001083 -0.000179 -0.000081 -0.000211 0.001706 -0.085156 24 H -0.000000 -0.000041 0.000001 -0.000078 0.000116 0.000019 25 N 0.000024 0.000535 0.000003 -0.000499 -0.000014 -0.000368 26 H 0.000040 -0.000594 0.000064 -0.000144 0.000614 0.001292 27 C 0.000021 0.000861 0.000042 0.000009 -0.000031 0.000020 28 H 0.000010 0.000036 -0.000003 0.000006 -0.000010 -0.000001 29 H 0.000612 -0.000986 0.000144 -0.000015 0.000027 0.000008 30 H -0.000011 0.000173 -0.000004 0.000000 -0.000010 -0.000004 19 20 21 22 23 24 1 C -0.000007 -0.000009 -0.000006 0.001452 0.001423 -0.000045 2 O 0.000000 -0.000000 0.000000 -0.000069 -0.000035 0.002770 3 H -0.000004 -0.000003 -0.000001 0.000534 -0.000397 -0.007175 4 H 0.000000 0.000000 -0.000000 -0.000048 -0.000026 -0.000193 5 C -0.000000 -0.000000 -0.000000 -0.000000 0.000009 -0.000005 6 H -0.000000 -0.000000 -0.000000 0.000012 0.000004 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000010 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000011 0.000003 -0.000001 9 C -0.035408 -0.030874 -0.021699 0.487917 0.455706 0.000471 10 N 0.000025 0.000044 0.000002 0.000574 -0.027850 0.000010 11 H -0.000074 -0.000498 0.000030 -0.000967 0.065993 0.000130 12 C -0.000002 0.000001 -0.000000 0.000045 -0.000418 0.000007 13 H 0.000003 -0.000001 0.000000 0.000011 0.001083 -0.000000 14 H 0.000000 0.000000 0.000000 -0.000010 -0.000179 -0.000041 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000081 0.000001 16 O 0.000013 0.000013 0.000007 -0.045494 -0.000211 -0.000078 17 H -0.000226 0.000030 -0.000075 0.104573 0.001706 0.000116 18 C 0.384784 0.390229 0.388489 -0.090016 -0.085156 0.000019 19 H 0.548076 -0.019749 -0.018875 0.004878 0.011546 -0.000011 20 H -0.019749 0.536419 -0.019138 0.006662 0.003047 -0.000002 21 H -0.018875 -0.019138 0.538503 0.001887 0.000582 0.000009 22 O 0.004878 0.006662 0.001887 8.132248 -0.097376 0.000075 23 O 0.011546 0.003047 0.000582 -0.097376 8.171609 0.000120 24 H -0.000011 -0.000002 0.000009 0.000075 0.000120 0.437605 25 N 0.000011 -0.000004 0.000132 0.000632 -0.035998 0.360644 26 H 0.000119 0.000124 -0.000790 0.000538 0.072295 -0.018187 27 C -0.000002 -0.000001 -0.000002 0.000009 0.001098 -0.029189 28 H 0.000000 0.000000 0.000000 -0.000000 -0.000060 -0.004771 29 H -0.000002 -0.000000 -0.000001 -0.000004 0.000641 0.006819 30 H 0.000005 0.000000 0.000001 -0.000001 0.000253 -0.005333 25 26 27 28 29 30 1 C 0.001002 0.002051 0.000021 0.000018 0.000192 -0.000022 2 O -0.113054 0.001287 0.006235 0.002019 0.000109 -0.000199 3 H 0.194221 -0.010812 -0.022076 -0.004404 -0.003206 0.003443 4 H 0.007728 0.000193 -0.000403 0.000122 -0.000012 -0.000001 5 C 0.000020 0.000030 -0.000012 0.000004 -0.000003 0.000000 6 H 0.000029 -0.000008 -0.000001 -0.000001 -0.000001 0.000000 7 H 0.000034 -0.000004 -0.000001 -0.000001 -0.000002 0.000000 8 H 0.000001 -0.000007 0.000018 0.000011 -0.000024 0.000001 9 C 0.001784 -0.013219 0.000209 -0.000020 -0.000016 0.000042 10 N -0.000121 0.002040 -0.000405 0.000079 0.000415 -0.000008 11 H -0.000326 -0.003005 -0.000246 -0.000064 0.000200 -0.000048 12 C 0.000359 -0.000366 -0.000636 -0.000087 0.001327 0.000023 13 H 0.000024 0.000040 0.000021 0.000010 0.000612 -0.000011 14 H 0.000535 -0.000594 0.000861 0.000036 -0.000986 0.000173 15 H 0.000003 0.000064 0.000042 -0.000003 0.000144 -0.000004 16 O -0.000499 -0.000144 0.000009 0.000006 -0.000015 0.000000 17 H -0.000014 0.000614 -0.000031 -0.000010 0.000027 -0.000010 18 C -0.000368 0.001292 0.000020 -0.000001 0.000008 -0.000004 19 H 0.000011 0.000119 -0.000002 0.000000 -0.000002 0.000005 20 H -0.000004 0.000124 -0.000001 0.000000 -0.000000 0.000000 21 H 0.000132 -0.000790 -0.000002 0.000000 -0.000001 0.000001 22 O 0.000632 0.000538 0.000009 -0.000000 -0.000004 -0.000001 23 O -0.035998 0.072295 0.001098 -0.000060 0.000641 0.000253 24 H 0.360644 -0.018187 -0.029189 -0.004771 0.006819 -0.005333 25 N 6.562255 0.316636 0.267307 -0.027767 -0.030352 -0.024519 26 H 0.316636 0.408887 -0.031982 0.006703 -0.005614 -0.005862 27 C 0.267307 -0.031982 4.811262 0.410095 0.408739 0.411703 28 H -0.027767 0.006703 0.410095 0.522522 -0.022980 -0.025037 29 H -0.030352 -0.005614 0.408739 -0.022980 0.519179 -0.025078 30 H -0.024519 -0.005862 0.411703 -0.025037 -0.025078 0.526013 Mulliken charges: 1 1 C 0.327518 2 O -0.613846 3 H 0.345920 4 H 0.269607 5 C -0.278938 6 H 0.134897 7 H 0.144819 8 H 0.139607 9 C 0.308992 10 N -0.384890 11 H 0.239681 12 C -0.239972 13 H 0.139846 14 H 0.127008 15 H 0.139755 16 O -0.368204 17 H 0.296530 18 C -0.329344 19 H 0.124900 20 H 0.133712 21 H 0.130943 22 O -0.508082 23 O -0.539330 24 H 0.256239 25 N -0.480332 26 H 0.277682 27 C -0.232661 28 H 0.143582 29 H 0.149884 30 H 0.144478 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.327518 2 O -0.344239 5 C 0.140385 9 C 0.308992 10 N -0.145209 12 C 0.166637 16 O -0.071673 18 C 0.060211 22 O -0.508082 23 O -0.539330 25 N 0.399508 27 C 0.205283 APT charges: 1 1 C 1.723562 2 O -1.259308 3 H 0.807862 4 H 0.244597 5 C -0.075331 6 H 0.026173 7 H 0.001991 8 H 0.025463 9 C 1.414755 10 N -0.952865 11 H 0.389427 12 C 0.373328 13 H 0.013434 14 H -0.035751 15 H -0.024947 16 O -1.138239 17 H 0.769028 18 C -0.096711 19 H -0.004814 20 H 0.005871 21 H 0.006629 22 O -1.164237 23 O -1.232359 24 H 0.182085 25 N -0.726229 26 H 0.428026 27 C 0.298158 28 H -0.000059 29 H 0.016641 30 H -0.016181 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723562 2 O -1.014711 5 C -0.021704 9 C 1.414755 10 N -0.563438 12 C 0.326064 16 O -0.369211 18 C -0.089025 22 O -1.164237 23 O -1.232359 25 N 0.691745 27 C 0.298559 Electronic spatial extent (au): = 2695.6433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7659 Y= 5.4524 Z= -0.7472 Tot= 6.1593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.2806 YY= -69.2804 ZZ= -70.3896 XY= 5.0264 XZ= -2.9495 YZ= -6.8169 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2971 YY= 1.7032 ZZ= 0.5939 XY= 5.0264 XZ= -2.9495 YZ= -6.8169 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1316 YYY= 45.8108 ZZZ= -19.6311 XYY= -3.8363 XXY= -8.7685 XXZ= -1.6230 XZZ= -12.0001 YZZ= 12.9567 YYZ= -4.3321 XYZ= -10.9073 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1893.2993 YYYY= -973.2122 ZZZZ= -419.7377 XXXY= 24.0203 XXXZ= -4.1780 YYYX= 10.2486 YYYZ= -37.1859 ZZZX= 13.4508 ZZZY= -12.7117 XXYY= -497.1156 XXZZ= -386.6471 YYZZ= -247.9158 XXYZ= -12.5466 YYXZ= 0.7289 ZZXY= 7.6590 N-N= 8.361204778920D+02 E-N=-3.196602865315D+03 KE= 6.476644633943D+02 Exact polarizability: 129.818 2.040 117.753 1.158 5.117 109.908 Approx polarizability: 110.371 -0.032 109.896 1.969 7.877 108.631 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065538 -0.000105712 -0.000027987 2 8 0.000049657 -0.000227895 -0.000456969 3 1 -0.000009636 -0.000003465 -0.000014382 4 1 0.000027684 0.000245430 0.000524253 5 6 -0.000019831 -0.000007902 0.000032925 6 1 -0.000002383 0.000006552 0.000050056 7 1 0.000021704 0.000103365 -0.000099308 8 1 0.000098324 -0.000107667 -0.000039189 9 6 -0.000032172 -0.000204124 -0.000164951 10 7 -0.000040708 0.000072811 -0.000017994 11 1 -0.000027190 0.000004409 0.000006814 12 6 -0.000013788 -0.000031352 -0.000050969 13 1 0.000000597 -0.000007697 -0.000012143 14 1 0.000038748 -0.000059073 0.000047872 15 1 0.000053452 0.000010308 -0.000039330 16 8 -0.000128293 0.000141908 0.000087915 17 1 -0.000026338 0.000017192 0.000013601 18 6 -0.000128880 -0.000052119 -0.000202199 19 1 -0.000101540 -0.000040452 -0.000072084 20 1 -0.000045691 0.000177126 -0.000069367 21 1 -0.000137178 -0.000111261 0.000265125 22 8 0.000379874 0.000323512 0.000302145 23 8 0.000057203 -0.000080179 -0.000037225 24 1 -0.000031401 -0.000008425 0.000036919 25 7 -0.000054584 -0.000022118 -0.000023931 26 1 -0.000001521 0.000017582 -0.000008519 27 6 0.000013163 -0.000016627 -0.000011091 28 1 0.000005046 -0.000010438 -0.000000233 29 1 0.000013629 -0.000000359 -0.000012423 30 1 -0.000023484 -0.000023331 -0.000007331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524253 RMS 0.000123842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07328 0.00007 0.00021 0.00031 0.00066 Eigenvalues --- 0.00085 0.00101 0.00138 0.00160 0.00205 Eigenvalues --- 0.00240 0.00295 0.00417 0.00584 0.00762 Eigenvalues --- 0.00849 0.01163 0.01380 0.01451 0.01731 Eigenvalues --- 0.02356 0.02901 0.03165 0.03374 0.03846 Eigenvalues --- 0.04305 0.04495 0.04755 0.04958 0.05284 Eigenvalues --- 0.05689 0.06475 0.07108 0.07843 0.08147 Eigenvalues --- 0.08280 0.08877 0.09538 0.09554 0.09781 Eigenvalues --- 0.09952 0.10229 0.10418 0.10658 0.11418 Eigenvalues --- 0.11906 0.12709 0.13473 0.14561 0.15366 Eigenvalues --- 0.15708 0.17363 0.17682 0.19254 0.21467 Eigenvalues --- 0.23111 0.23823 0.24295 0.28971 0.32633 Eigenvalues --- 0.39687 0.40766 0.44190 0.53075 0.62323 Eigenvalues --- 0.64467 0.65471 0.72623 0.76974 0.78119 Eigenvalues --- 0.81035 0.83085 0.84001 0.85604 0.86210 Eigenvalues --- 0.87011 0.89732 0.94158 1.05777 1.07612 Eigenvalues --- 1.09589 1.11067 1.16358 1.37654 Eigenvectors required to have negative eigenvalues: X3 Y2 Y1 Y3 Z1 1 0.58393 -0.40639 0.33177 0.31201 -0.30236 Z2 Z3 Y4 Z4 X17 1 0.23943 0.14650 -0.13113 0.10719 -0.09714 RFO step: Lambda0=4.386089998D-09 Lambda=-9.67581583D-06. Linear search not attempted -- option 19 set. B after Tr= 0.000703 0.003295 -0.002030 Rot= 1.000000 -0.000288 -0.000110 -0.000191 Ang= -0.04 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.87967 0.00007 0.00000 0.00318 0.00445 -2.87522 Y1 -1.59425 -0.00011 0.00000 0.00317 0.00546 -1.58879 Z1 -0.16970 -0.00003 0.00000 -0.00247 -0.00478 -0.17449 X2 -3.22204 0.00005 0.00000 -0.01912 -0.01937 -3.24142 Y2 1.18403 -0.00023 0.00000 0.01394 0.01731 1.20134 Z2 -2.29231 -0.00046 0.00000 0.01410 0.01347 -2.27883 X3 -1.17449 -0.00001 0.00000 -0.01271 -0.01342 -1.18791 Y3 2.41646 -0.00000 0.00000 0.00105 0.00517 2.42163 Z3 -2.20839 -0.00001 0.00000 -0.00196 -0.00234 -2.21073 X4 -3.40049 0.00003 0.00000 -0.04380 -0.04414 -3.44463 Y4 0.43966 0.00025 0.00000 0.02563 0.02987 0.46953 Z4 -3.93846 0.00052 0.00000 0.01267 0.01166 -3.92679 X5 -5.61968 -0.00002 0.00000 0.00735 0.00893 -5.61075 Y5 -2.34649 -0.00001 0.00000 -0.01035 -0.00915 -2.35564 Z5 -0.10261 0.00003 0.00000 0.00470 0.00255 -0.10006 X6 -6.18464 -0.00000 0.00000 0.00267 0.00409 -6.18055 Y6 -3.00687 0.00001 0.00000 -0.00418 -0.00212 -3.00899 Z6 -1.96768 0.00005 0.00000 0.00407 0.00166 -1.96602 X7 -5.83113 0.00002 0.00000 0.02041 0.02288 -5.80825 Y7 -3.89901 0.00010 0.00000 -0.01767 -0.01731 -3.91632 Z7 1.24494 -0.00010 0.00000 -0.00234 -0.00535 1.23959 X8 -6.82656 0.00010 0.00000 0.00256 0.00367 -6.82289 Y8 -0.78034 -0.00011 0.00000 -0.01913 -0.01872 -0.79906 Z8 0.45879 -0.00004 0.00000 0.01732 0.01633 0.47513 X9 4.44819 -0.00003 0.00000 0.00130 0.00255 4.45074 Y9 -1.26026 -0.00020 0.00000 0.01413 0.01893 -1.24133 Z9 0.34381 -0.00016 0.00000 -0.00339 -0.00712 0.33669 X10 -1.85859 -0.00004 0.00000 0.00708 0.00844 -1.85014 Y10 -0.59058 0.00007 0.00000 -0.00193 -0.00047 -0.59105 Z10 1.96464 -0.00002 0.00000 -0.00232 -0.00428 1.96036 X11 0.04269 -0.00003 0.00000 0.00563 0.00683 0.04953 Y11 -0.24045 0.00000 0.00000 0.00403 0.00626 -0.23418 Z11 1.87708 0.00001 0.00000 -0.00544 -0.00762 1.86947 X12 -3.28308 -0.00001 0.00000 0.00743 0.00845 -3.27462 Y12 1.18348 -0.00003 0.00000 -0.01355 -0.01353 1.16995 Z12 3.49462 -0.00005 0.00000 0.01098 0.01034 3.50496 X13 -2.01630 0.00000 0.00000 0.00909 0.01014 -2.00615 Y13 1.96150 -0.00001 0.00000 -0.02080 -0.02112 1.94038 Z13 4.92034 -0.00001 0.00000 0.01338 0.01291 4.93325 X14 -4.05686 0.00004 0.00000 0.00388 0.00406 -4.05280 Y14 2.73938 -0.00006 0.00000 -0.00785 -0.00748 2.73190 Z14 2.36623 0.00005 0.00000 0.02179 0.02223 2.38846 X15 -4.83885 0.00005 0.00000 0.01075 0.01236 -4.82649 Y15 0.24654 0.00001 0.00000 -0.02188 -0.02301 0.22352 Z15 4.47673 -0.00004 0.00000 0.00785 0.00701 4.48373 X16 -1.46089 -0.00013 0.00000 0.00476 0.00632 -1.45457 Y16 -3.13366 0.00014 0.00000 0.01757 0.02119 -3.11246 Z16 -1.50893 0.00009 0.00000 -0.01648 -0.01999 -1.52892 X17 0.43540 -0.00003 0.00000 0.00404 0.00554 0.44094 Y17 -2.85915 0.00002 0.00000 0.02671 0.03092 -2.82823 Z17 -1.26066 0.00001 0.00000 -0.02450 -0.02826 -1.28891 X18 7.25968 -0.00013 0.00000 -0.00923 -0.00771 7.25197 Y18 -1.70263 -0.00005 0.00000 -0.01697 -0.01133 -1.71397 Z18 0.71808 -0.00020 0.00000 0.02819 0.02357 0.74165 X19 7.98923 -0.00010 0.00000 -0.00914 -0.00771 7.98152 Y19 -0.56280 -0.00004 0.00000 -0.00717 -0.00215 -0.56495 Z19 2.26921 -0.00007 0.00000 0.02042 0.01631 2.28552 X20 7.62008 -0.00005 0.00000 -0.04157 -0.03920 7.58088 Y20 -3.70348 0.00018 0.00000 -0.01712 -0.01157 -3.71505 Z20 1.06348 -0.00007 0.00000 0.05916 0.05332 1.11680 X21 8.24959 -0.00014 0.00000 0.01474 0.01570 8.26529 Y21 -1.18564 -0.00011 0.00000 -0.05760 -0.05058 -1.23621 Z21 -1.02202 0.00027 0.00000 0.03107 0.02650 -0.99552 X22 3.29337 0.00038 0.00000 0.00543 0.00694 3.30031 Y22 -2.78421 0.00032 0.00000 0.03759 0.04277 -2.74143 Z22 -1.05859 0.00030 0.00000 -0.03152 -0.03586 -1.09445 X23 3.45672 0.00006 0.00000 0.00394 0.00471 3.46144 Y23 0.62500 -0.00008 0.00000 0.01175 0.01554 0.64054 Z23 1.41837 -0.00004 0.00000 0.00277 0.00034 1.41872 X24 1.66984 -0.00003 0.00000 -0.00792 -0.00949 1.66035 Y24 3.88989 -0.00001 0.00000 -0.01630 -0.01030 3.87959 Z24 -3.58009 0.00004 0.00000 -0.01364 -0.01380 -3.59389 X25 0.75260 -0.00005 0.00000 -0.00538 -0.00650 0.74610 Y25 3.66583 -0.00002 0.00000 -0.00743 -0.00274 3.66309 Z25 -1.91061 -0.00002 0.00000 -0.01121 -0.01129 -1.92190 X26 1.91498 -0.00000 0.00000 -0.00617 -0.00663 1.90835 Y26 2.62615 0.00002 0.00000 -0.00620 -0.00176 2.62439 Z26 -0.72167 -0.00001 0.00000 -0.00916 -0.01010 -0.73177 X27 0.13749 0.00001 0.00000 0.00468 0.00287 0.14035 Y27 6.12454 -0.00002 0.00000 -0.00215 0.00165 6.12620 Z27 -0.76937 -0.00001 0.00000 -0.01757 -0.01610 -0.78547 X28 -1.16875 0.00001 0.00000 0.00688 0.00441 -1.16433 Y28 7.14798 -0.00001 0.00000 -0.00090 0.00311 7.15109 Z28 -1.98988 -0.00000 0.00000 -0.01886 -0.01652 -2.00639 X29 -0.78072 0.00001 0.00000 0.00537 0.00408 -0.77664 Y29 5.79286 -0.00000 0.00000 0.00575 0.00815 5.80101 Z29 1.04410 -0.00001 0.00000 -0.01571 -0.01422 1.02987 X30 1.82887 -0.00002 0.00000 0.00889 0.00672 1.83559 Y30 7.26250 -0.00002 0.00000 -0.00729 -0.00301 7.25949 Z30 -0.46244 -0.00001 0.00000 -0.02234 -0.02059 -0.48303 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.053319 0.001800 NO RMS Displacement 0.017017 0.001200 NO Predicted change in Energy=-5.010341D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521501 -0.840751 -0.092334 2 8 0 -1.715284 0.635722 -1.205907 3 1 0 -0.628613 1.281470 -1.169866 4 1 0 -1.822820 0.248466 -2.077970 5 6 0 -2.969079 -1.246550 -0.052951 6 1 0 -3.270607 -1.592288 -1.040373 7 1 0 -3.073591 -2.072428 0.655961 8 1 0 -3.610516 -0.422846 0.251425 9 6 0 2.355228 -0.656884 0.178168 10 7 0 -0.979053 -0.312770 1.037378 11 1 0 0.026208 -0.123925 0.989280 12 6 0 -1.732857 0.619111 1.854744 13 1 0 -1.061610 1.026806 2.610564 14 1 0 -2.144647 1.445658 1.263918 15 1 0 -2.554070 0.118284 2.372690 16 8 0 -0.769725 -1.647045 -0.809068 17 1 0 0.233337 -1.496637 -0.682063 18 6 0 3.837576 -0.906991 0.392462 19 1 0 4.223638 -0.298958 1.209446 20 1 0 4.011628 -1.965918 0.590983 21 1 0 4.373801 -0.654176 -0.526805 22 8 0 1.746451 -1.450705 -0.579158 23 8 0 1.831713 0.338961 0.750752 24 1 0 0.878621 2.052990 -1.901803 25 7 0 0.394819 1.938423 -1.017025 26 1 0 1.009855 1.388770 -0.387236 27 6 0 0.074272 3.241845 -0.415655 28 1 0 -0.616137 3.784192 -1.061737 29 1 0 -0.410982 3.069763 0.544986 30 1 0 0.971352 3.841555 -0.255609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.859454 0.000000 3 H 2.542075 1.264573 0.000000 4 H 2.284719 0.960222 1.821505 0.000000 5 C 1.503898 2.538554 3.621625 2.765807 0.000000 6 H 2.126726 2.722216 3.905815 2.561459 1.088787 7 H 2.118008 3.556069 4.534336 3.798073 1.093414 8 H 2.157962 2.614630 3.717057 3.012076 1.087463 9 C 3.890502 4.489494 3.804959 4.833829 5.361844 10 N 1.359875 2.544406 2.745239 3.276022 2.453766 11 H 2.019685 2.903223 2.658164 3.600778 3.364265 12 C 2.442740 3.060746 3.287300 3.951166 2.940789 13 H 3.317367 3.891746 3.813658 4.813274 3.987593 14 H 2.730457 2.634461 2.872041 3.564415 3.108346 15 H 2.839418 3.711828 4.196438 4.512212 2.814026 16 O 1.314909 2.502516 2.954030 2.512386 2.359930 17 H 1.964032 2.935726 2.949371 3.036729 3.273193 18 C 5.381367 5.980719 5.213163 6.283167 6.829659 19 H 5.915640 6.479070 5.630561 6.904088 7.363882 20 H 5.687569 6.541779 5.931101 6.787311 7.047157 21 H 5.914234 6.261148 5.402259 6.451278 7.381960 22 O 3.359843 4.090183 3.668057 4.227684 4.749189 23 O 3.653294 4.061745 3.260414 4.622280 5.119316 24 H 4.172349 3.036653 1.844648 3.253479 5.395370 25 N 3.500163 2.487014 1.225707 2.983200 4.731733 26 H 3.386073 2.943414 1.818955 3.490404 4.784201 27 C 4.395294 3.258663 2.214937 3.914405 5.435000 28 H 4.811395 3.337930 2.505088 3.871714 5.644675 29 H 4.114796 3.269769 2.487182 4.102793 5.052915 30 H 5.307068 4.289341 3.154329 4.902927 6.438703 6 7 8 9 10 6 H 0.000000 7 H 1.773950 0.000000 8 H 1.775353 1.781308 0.000000 9 C 5.831796 5.630642 5.970783 0.000000 10 N 3.347452 2.762058 2.748534 3.460359 0.000000 11 H 4.140601 3.676482 3.722841 2.523149 1.023975 12 C 3.954322 3.237133 2.679908 4.599076 1.450762 13 H 5.006862 4.180167 3.763502 4.519529 2.067896 14 H 3.975759 3.689102 2.581708 5.084133 2.121791 15 H 3.884390 2.831304 2.430775 5.433049 2.109395 16 O 2.512153 2.763161 3.270077 3.423505 2.287678 17 H 3.523515 3.613532 4.098736 2.438772 2.414106 18 C 7.283468 7.013694 7.465143 1.518496 4.895807 19 H 7.930833 7.530014 7.893487 2.163932 5.205554 20 H 7.472073 7.086318 7.784180 2.151197 5.276274 21 H 7.718859 7.672942 8.025490 2.138138 5.587153 22 O 5.040202 5.014466 5.517559 1.254713 3.366965 23 O 5.742084 5.466790 5.517929 1.262389 2.899537 24 H 5.589831 6.259490 5.560441 3.721567 4.205539 25 N 5.089383 5.560187 4.819467 3.465156 3.343047 26 H 5.256962 5.453685 5.003766 2.512849 2.980020 27 C 5.911627 6.268883 5.239524 4.555817 3.981970 28 H 5.996100 6.579481 5.328215 5.485393 4.617694 29 H 5.694344 5.791713 4.745684 4.655574 3.465067 30 H 6.938064 7.222723 6.279787 4.726439 4.768052 11 12 13 14 15 11 H 0.000000 12 C 2.096530 0.000000 13 H 2.266295 1.089978 0.000000 14 H 2.692885 1.096278 1.778163 0.000000 15 H 2.937742 1.092469 1.763358 1.777336 0.000000 16 O 2.487460 3.627531 4.350697 3.968941 4.052636 17 H 2.172701 3.844177 4.345808 4.254262 4.439496 18 C 3.936484 5.957934 5.715031 6.487017 6.769463 19 H 4.206844 6.061278 5.626246 6.603159 6.889453 20 H 4.408532 6.424840 6.226785 7.070461 7.115250 21 H 4.634787 6.677148 6.497114 7.078571 7.549780 22 O 2.679474 4.723727 4.919105 5.189074 5.446983 23 O 1.879098 3.742117 3.507614 4.159274 4.681291 24 H 3.718054 4.794525 5.017869 4.419365 5.813583 25 N 2.900761 3.809809 4.013930 3.448826 4.847579 26 H 2.269494 3.625095 3.661802 3.560959 4.683257 27 C 3.647541 3.911414 3.918498 3.312228 4.943651 28 H 4.460119 4.446421 4.613829 3.635073 5.384214 29 H 3.253948 3.077095 2.977180 2.481971 4.079775 30 H 4.262403 4.706430 4.502299 4.214112 5.761884 16 17 18 19 20 16 O 0.000000 17 H 1.022196 0.000000 18 C 4.818566 3.806944 0.000000 19 H 5.552064 4.575451 1.089133 0.000000 20 H 4.992310 4.014519 1.091344 1.790587 0.000000 21 H 5.246077 4.228155 1.093849 1.778566 1.761047 22 O 2.534275 1.517305 2.369066 3.265285 2.601097 23 O 3.625568 2.824392 2.388358 2.517667 3.176480 24 H 4.195399 3.808413 4.772898 5.138158 5.672860 25 N 3.775578 3.455129 4.683547 4.962147 5.559756 26 H 3.544153 3.002579 3.724843 3.965630 4.606679 27 C 4.976781 4.748630 5.659359 5.691703 6.605823 28 H 5.439281 5.362175 6.630042 6.727096 7.563827 29 H 4.920411 4.772087 5.821347 5.767971 6.702215 30 H 5.784670 5.405815 5.584257 5.465126 6.609595 21 22 23 24 25 21 H 0.000000 22 O 2.745937 0.000000 23 O 3.013418 2.231330 0.000000 24 H 4.629866 3.844268 3.298837 0.000000 25 N 4.774326 3.674891 2.783519 1.014900 0.000000 26 H 3.938178 2.939732 1.752874 1.659013 1.037797 27 C 5.803214 4.984269 3.588292 2.066153 1.470817 28 H 6.699609 5.763580 4.598555 2.436611 2.104969 29 H 6.157159 5.133502 3.539675 2.946809 2.090245 30 H 5.644627 5.358496 3.744482 2.432596 2.129333 26 27 28 29 30 26 H 0.000000 27 C 2.076056 0.000000 28 H 2.972684 1.090059 0.000000 29 H 2.390304 1.089915 1.770327 0.000000 30 H 2.456617 1.090881 1.781364 1.774109 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465981 -0.998908 -0.127083 2 8 0 -1.790689 0.545319 -1.110697 3 1 0 -0.754867 1.266714 -1.034507 4 1 0 -1.885454 0.224236 -2.010670 5 6 0 -2.878152 -1.515555 -0.103483 6 1 0 -3.171619 -1.800633 -1.112474 7 1 0 -2.907166 -2.402628 0.535120 8 1 0 -3.573516 -0.770967 0.276822 9 6 0 2.390565 -0.543482 0.108804 10 7 0 -0.943247 -0.526138 1.035887 11 1 0 0.043985 -0.258017 0.991046 12 6 0 -1.749020 0.275092 1.937812 13 1 0 -1.095955 0.668970 2.716540 14 1 0 -2.232584 1.113800 1.423457 15 1 0 -2.520526 -0.327778 2.422390 16 8 0 -0.669716 -1.683797 -0.918206 17 1 0 0.321513 -1.468476 -0.791759 18 6 0 3.891257 -0.696872 0.282660 19 1 0 4.246165 -0.130667 1.142698 20 1 0 4.147743 -1.752236 0.389683 21 1 0 4.389573 -0.329042 -0.618943 22 8 0 1.828631 -1.316169 -0.704516 23 8 0 1.804976 0.359018 0.769263 24 1 0 0.676318 2.208421 -1.718339 25 7 0 0.219277 1.984800 -0.840199 26 1 0 0.885511 1.433490 -0.266428 27 6 0 -0.186407 3.206006 -0.127893 28 1 0 -0.927551 3.745663 -0.717557 29 1 0 -0.639157 2.918867 0.821045 30 1 0 0.666181 3.857001 0.070404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9588599 0.5959165 0.4718217 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.3262724301 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 836.3051843196 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= 1.87D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 -0.002377 -0.000745 -0.000004 Ang= -0.29 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-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= 13790208. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2114. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1608 739. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2114. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 2135 1553. Error on total polarization charges = 0.00565 SCF Done: E(RwB97XD) = -649.903004199 A.U. after 15 cycles NFock= 15 Conv=0.29D-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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.73D+01 1.57D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 3.99D+00 3.60D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 7.83D-02 3.07D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.87D-04 2.66D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.09D-06 1.52D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.52D-08 1.15D-05. 82 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.80D-11 1.10D-06. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.66D-13 6.17D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.76D-15 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 641 with 93 vectors. Isotropic polarizability for W= 0.000000 119.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24792 -19.21469 -19.19039 -19.18987 -14.46939 Alpha occ. eigenvalues -- -14.43326 -10.42480 -10.37596 -10.32474 -10.31006 Alpha occ. eigenvalues -- -10.28099 -10.26234 -1.17415 -1.14102 -1.07166 Alpha occ. eigenvalues -- -1.04765 -1.03129 -1.02030 -0.85187 -0.81262 Alpha occ. eigenvalues -- -0.79744 -0.79325 -0.69492 -0.65413 -0.63612 Alpha occ. eigenvalues -- -0.62349 -0.59483 -0.57787 -0.57417 -0.55760 Alpha occ. eigenvalues -- -0.52900 -0.52382 -0.52142 -0.51756 -0.51168 Alpha occ. eigenvalues -- -0.50644 -0.48580 -0.48284 -0.48027 -0.46807 Alpha occ. eigenvalues -- -0.46578 -0.46297 -0.44347 -0.43278 -0.37001 Alpha occ. eigenvalues -- -0.36424 -0.34619 -0.33839 -0.33049 -0.32446 Alpha virt. eigenvalues -- 0.10225 0.11553 0.11949 0.13389 0.13881 Alpha virt. eigenvalues -- 0.15102 0.16725 0.17172 0.17880 0.18620 Alpha virt. eigenvalues -- 0.19758 0.20769 0.20824 0.21327 0.22056 Alpha virt. eigenvalues -- 0.23210 0.23913 0.24519 0.26308 0.27329 Alpha virt. eigenvalues -- 0.29139 0.30642 0.31501 0.34017 0.35552 Alpha virt. eigenvalues -- 0.36634 0.37778 0.38205 0.38930 0.40069 Alpha virt. eigenvalues -- 0.40926 0.41184 0.41836 0.42162 0.43724 Alpha virt. eigenvalues -- 0.45533 0.46731 0.48198 0.48711 0.51126 Alpha virt. eigenvalues -- 0.51544 0.52179 0.54597 0.55894 0.57116 Alpha virt. eigenvalues -- 0.58309 0.59720 0.60515 0.62208 0.62570 Alpha virt. eigenvalues -- 0.63527 0.64791 0.65626 0.66227 0.66906 Alpha virt. eigenvalues -- 0.67302 0.67876 0.67990 0.68676 0.69452 Alpha virt. eigenvalues -- 0.69922 0.71028 0.72157 0.75384 0.75857 Alpha virt. eigenvalues -- 0.77693 0.78210 0.80073 0.83678 0.84504 Alpha virt. eigenvalues -- 0.86688 0.87345 0.87972 0.89671 0.91827 Alpha virt. eigenvalues -- 0.93838 0.95291 0.98084 1.01123 1.02184 Alpha virt. eigenvalues -- 1.04465 1.06677 1.07836 1.11322 1.12431 Alpha virt. eigenvalues -- 1.13889 1.15332 1.17903 1.21307 1.21551 Alpha virt. eigenvalues -- 1.23494 1.24964 1.26691 1.29549 1.31643 Alpha virt. eigenvalues -- 1.33306 1.33833 1.39230 1.39762 1.43554 Alpha virt. eigenvalues -- 1.44475 1.45842 1.47996 1.49977 1.50908 Alpha virt. eigenvalues -- 1.51313 1.52198 1.53016 1.53916 1.54940 Alpha virt. eigenvalues -- 1.55476 1.57433 1.57496 1.58536 1.59666 Alpha virt. eigenvalues -- 1.59715 1.60211 1.60845 1.61583 1.62894 Alpha virt. eigenvalues -- 1.63514 1.65216 1.66169 1.66508 1.67454 Alpha virt. eigenvalues -- 1.69490 1.71771 1.73272 1.74294 1.76363 Alpha virt. eigenvalues -- 1.77720 1.79729 1.81906 1.82174 1.84694 Alpha virt. eigenvalues -- 1.86965 1.87721 1.89667 1.91288 1.91866 Alpha virt. eigenvalues -- 1.92843 1.93764 1.94779 1.96107 1.98070 Alpha virt. eigenvalues -- 2.00544 2.01235 2.02068 2.05481 2.08492 Alpha virt. eigenvalues -- 2.09787 2.13443 2.14912 2.15925 2.17676 Alpha virt. eigenvalues -- 2.19596 2.22104 2.23150 2.24351 2.25872 Alpha virt. eigenvalues -- 2.27234 2.30378 2.34055 2.38890 2.40588 Alpha virt. eigenvalues -- 2.41989 2.44653 2.45662 2.47378 2.48026 Alpha virt. eigenvalues -- 2.48958 2.49990 2.51406 2.53569 2.53951 Alpha virt. eigenvalues -- 2.54405 2.55551 2.55962 2.56878 2.59181 Alpha virt. eigenvalues -- 2.60393 2.61834 2.63634 2.63874 2.65115 Alpha virt. eigenvalues -- 2.65152 2.66441 2.67951 2.68879 2.71546 Alpha virt. eigenvalues -- 2.73358 2.73978 2.76585 2.79313 2.79946 Alpha virt. eigenvalues -- 2.82138 2.84534 2.85516 2.88048 2.91095 Alpha virt. eigenvalues -- 2.93146 2.95658 2.97164 2.99839 3.00808 Alpha virt. eigenvalues -- 3.02921 3.04295 3.06790 3.11198 3.14984 Alpha virt. eigenvalues -- 3.15990 3.17161 3.19507 3.21725 3.24618 Alpha virt. eigenvalues -- 3.26619 3.27414 3.29441 3.35453 3.39588 Alpha virt. eigenvalues -- 3.40088 3.42091 3.44598 3.48486 3.49674 Alpha virt. eigenvalues -- 3.57025 3.62594 3.65645 3.73295 3.74465 Alpha virt. eigenvalues -- 3.84189 3.87523 3.88382 3.89219 3.89330 Alpha virt. eigenvalues -- 3.89692 3.90845 3.95715 3.96273 3.99305 Alpha virt. eigenvalues -- 4.02614 4.10780 4.15086 4.24585 4.28613 Alpha virt. eigenvalues -- 4.64301 4.81066 4.90832 4.95633 4.98335 Alpha virt. eigenvalues -- 5.02793 5.05664 5.11821 5.15212 5.19443 Alpha virt. eigenvalues -- 5.26223 5.45989 5.49908 5.68932 5.77728 Alpha virt. eigenvalues -- 5.93751 5.99965 23.84987 23.93338 23.99708 Alpha virt. eigenvalues -- 24.02908 24.06595 24.07085 35.66848 35.73637 Alpha virt. eigenvalues -- 50.05459 50.08496 50.11552 50.16416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.702407 0.090230 -0.008571 -0.011188 0.342921 -0.023647 2 O 0.090230 8.277916 0.169563 0.295248 -0.040082 0.000123 3 H -0.008571 0.169563 0.349397 -0.013372 0.002817 -0.000227 4 H -0.011188 0.295248 -0.013372 0.443197 -0.002444 0.001114 5 C 0.342921 -0.040082 0.002817 -0.002444 4.916869 0.394999 6 H -0.023647 0.000123 -0.000227 0.001114 0.394999 0.519354 7 H -0.040812 0.004827 -0.000329 -0.000202 0.395504 -0.016032 8 H -0.022532 0.001711 -0.000081 -0.000191 0.397753 -0.019885 9 C 0.004238 -0.000335 0.000973 -0.000027 0.000083 -0.000003 10 N 0.384970 -0.052863 0.000695 0.004367 -0.072467 0.005531 11 H -0.031964 0.003529 0.000566 -0.000425 0.004052 -0.000117 12 C -0.057332 -0.003855 -0.000514 0.000106 -0.005479 0.000102 13 H 0.006036 -0.000094 -0.000097 0.000025 0.000090 0.000006 14 H -0.012971 0.015003 -0.002005 -0.000646 -0.003566 0.000191 15 H -0.005795 -0.000743 0.000131 0.000008 0.003932 -0.000046 16 O 0.385870 -0.050677 0.004654 0.007484 -0.057776 0.003301 17 H -0.035349 0.005198 0.000767 0.000042 0.002319 0.000216 18 C 0.000088 -0.000002 0.000038 -0.000000 0.000001 0.000000 19 H -0.000007 0.000000 -0.000004 0.000000 -0.000000 -0.000000 20 H -0.000008 -0.000000 -0.000003 0.000000 -0.000000 -0.000000 21 H -0.000006 0.000000 -0.000001 -0.000000 -0.000000 -0.000000 22 O 0.001550 -0.000069 0.000530 -0.000049 0.000001 0.000012 23 O 0.001356 -0.000033 -0.000416 -0.000023 0.000008 0.000004 24 H -0.000048 0.002772 -0.007151 -0.000198 -0.000006 -0.000000 25 N 0.001045 -0.113391 0.193918 0.007746 0.000028 0.000028 26 H 0.002085 0.001227 -0.010712 0.000192 0.000029 -0.000007 27 C 0.000022 0.006340 -0.022212 -0.000407 -0.000012 -0.000001 28 H 0.000018 0.002028 -0.004432 0.000125 0.000004 -0.000001 29 H 0.000188 0.000118 -0.003204 -0.000014 -0.000004 -0.000001 30 H -0.000022 -0.000198 0.003453 -0.000001 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040812 -0.022532 0.004238 0.384970 -0.031964 -0.057332 2 O 0.004827 0.001711 -0.000335 -0.052863 0.003529 -0.003855 3 H -0.000329 -0.000081 0.000973 0.000695 0.000566 -0.000514 4 H -0.000202 -0.000191 -0.000027 0.004367 -0.000425 0.000106 5 C 0.395504 0.397753 0.000083 -0.072467 0.004052 -0.005479 6 H -0.016032 -0.019885 -0.000003 0.005531 -0.000117 0.000102 7 H 0.530913 -0.021107 -0.000003 0.002343 0.000025 -0.000824 8 H -0.021107 0.524656 0.000001 -0.003198 -0.000234 0.001713 9 C -0.000003 0.000001 4.535037 -0.001385 -0.007095 0.000344 10 N 0.002343 -0.003198 -0.001385 6.663244 0.342922 0.296707 11 H 0.000025 -0.000234 -0.007095 0.342922 0.420346 -0.032452 12 C -0.000824 0.001713 0.000344 0.296707 -0.032452 4.813608 13 H -0.000081 0.000497 0.000033 -0.020079 -0.010970 0.405773 14 H 0.000685 -0.000363 0.000012 -0.046177 0.003492 0.405171 15 H -0.000245 -0.001893 -0.000014 -0.035351 0.002872 0.413436 16 O 0.000693 0.003538 0.001595 -0.059153 -0.003803 0.003065 17 H -0.000295 -0.000167 -0.014718 -0.000008 0.005769 -0.000475 18 C -0.000000 0.000000 0.327253 -0.000293 0.002742 0.000004 19 H -0.000000 -0.000000 -0.035410 0.000025 -0.000067 -0.000002 20 H 0.000000 -0.000000 -0.030467 0.000046 -0.000512 0.000001 21 H -0.000000 -0.000000 -0.022052 0.000002 0.000032 -0.000000 22 O 0.000010 0.000011 0.487464 0.000568 -0.001105 0.000046 23 O -0.000001 0.000003 0.456418 -0.027792 0.065915 -0.000415 24 H -0.000001 -0.000001 0.000488 0.000008 0.000134 0.000007 25 N 0.000035 0.000002 0.001765 -0.000130 -0.000345 0.000340 26 H -0.000004 -0.000006 -0.013324 0.001976 -0.002878 -0.000361 27 C -0.000001 0.000018 0.000216 -0.000410 -0.000251 -0.000596 28 H -0.000001 0.000011 -0.000021 0.000078 -0.000065 -0.000084 29 H -0.000002 -0.000024 -0.000016 0.000451 0.000189 0.001304 30 H 0.000000 0.000001 0.000043 -0.000008 -0.000049 0.000021 13 14 15 16 17 18 1 C 0.006036 -0.012971 -0.005795 0.385870 -0.035349 0.000088 2 O -0.000094 0.015003 -0.000743 -0.050677 0.005198 -0.000002 3 H -0.000097 -0.002005 0.000131 0.004654 0.000767 0.000038 4 H 0.000025 -0.000646 0.000008 0.007484 0.000042 -0.000000 5 C 0.000090 -0.003566 0.003932 -0.057776 0.002319 0.000001 6 H 0.000006 0.000191 -0.000046 0.003301 0.000216 0.000000 7 H -0.000081 0.000685 -0.000245 0.000693 -0.000295 -0.000000 8 H 0.000497 -0.000363 -0.001893 0.003538 -0.000167 0.000000 9 C 0.000033 0.000012 -0.000014 0.001595 -0.014718 0.327253 10 N -0.020079 -0.046177 -0.035351 -0.059153 -0.000008 -0.000293 11 H -0.010970 0.003492 0.002872 -0.003803 0.005769 0.002742 12 C 0.405773 0.405171 0.413436 0.003065 -0.000475 0.000004 13 H 0.525746 -0.027074 -0.021186 -0.000170 0.000013 -0.000002 14 H -0.027074 0.581011 -0.039852 0.000107 0.000059 -0.000001 15 H -0.021186 -0.039852 0.545052 0.000005 -0.000064 -0.000001 16 O -0.000170 0.000107 0.000005 7.877924 0.297362 -0.000130 17 H 0.000013 0.000059 -0.000064 0.297362 0.333798 0.002393 18 C -0.000002 -0.000001 -0.000001 -0.000130 0.002393 5.008155 19 H 0.000003 0.000000 0.000000 0.000013 -0.000227 0.384429 20 H -0.000002 0.000000 0.000000 0.000013 0.000029 0.390281 21 H 0.000000 0.000000 0.000000 0.000006 -0.000068 0.388655 22 O 0.000011 -0.000011 -0.000001 -0.045411 0.104465 -0.090329 23 O 0.001099 -0.000178 -0.000081 -0.000201 0.001683 -0.085188 24 H -0.000000 -0.000040 0.000001 -0.000080 0.000119 0.000017 25 N 0.000022 0.000539 0.000002 -0.000497 -0.000023 -0.000370 26 H 0.000043 -0.000604 0.000064 -0.000184 0.000698 0.001413 27 C 0.000030 0.000878 0.000039 0.000010 -0.000034 0.000020 28 H 0.000009 0.000033 -0.000002 0.000006 -0.000011 -0.000001 29 H 0.000582 -0.000966 0.000142 -0.000015 0.000027 0.000008 30 H -0.000011 0.000169 -0.000004 0.000001 -0.000010 -0.000004 19 20 21 22 23 24 1 C -0.000007 -0.000008 -0.000006 0.001550 0.001356 -0.000048 2 O 0.000000 -0.000000 0.000000 -0.000069 -0.000033 0.002772 3 H -0.000004 -0.000003 -0.000001 0.000530 -0.000416 -0.007151 4 H 0.000000 0.000000 -0.000000 -0.000049 -0.000023 -0.000198 5 C -0.000000 -0.000000 -0.000000 0.000001 0.000008 -0.000006 6 H -0.000000 -0.000000 -0.000000 0.000012 0.000004 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000010 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000011 0.000003 -0.000001 9 C -0.035410 -0.030467 -0.022052 0.487464 0.456418 0.000488 10 N 0.000025 0.000046 0.000002 0.000568 -0.027792 0.000008 11 H -0.000067 -0.000512 0.000032 -0.001105 0.065915 0.000134 12 C -0.000002 0.000001 -0.000000 0.000046 -0.000415 0.000007 13 H 0.000003 -0.000002 0.000000 0.000011 0.001099 -0.000000 14 H 0.000000 0.000000 0.000000 -0.000011 -0.000178 -0.000040 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000081 0.000001 16 O 0.000013 0.000013 0.000006 -0.045411 -0.000201 -0.000080 17 H -0.000227 0.000029 -0.000068 0.104465 0.001683 0.000119 18 C 0.384429 0.390281 0.388655 -0.090329 -0.085188 0.000017 19 H 0.548293 -0.019621 -0.018863 0.004937 0.011678 -0.000011 20 H -0.019621 0.536155 -0.019205 0.006403 0.002917 -0.000002 21 H -0.018863 -0.019205 0.538384 0.002063 0.000650 0.000009 22 O 0.004937 0.006403 0.002063 8.133839 -0.097578 0.000107 23 O 0.011678 0.002917 0.000650 -0.097578 8.170589 0.000089 24 H -0.000011 -0.000002 0.000009 0.000107 0.000089 0.437547 25 N 0.000012 -0.000004 0.000127 0.000703 -0.036191 0.360649 26 H 0.000105 0.000120 -0.000792 0.000556 0.072644 -0.018221 27 C -0.000002 -0.000001 -0.000002 0.000010 0.001124 -0.029175 28 H 0.000000 0.000000 0.000000 -0.000001 -0.000058 -0.004776 29 H -0.000002 -0.000000 -0.000001 -0.000004 0.000639 0.006815 30 H 0.000005 0.000000 0.000000 -0.000001 0.000265 -0.005317 25 26 27 28 29 30 1 C 0.001045 0.002085 0.000022 0.000018 0.000188 -0.000022 2 O -0.113391 0.001227 0.006340 0.002028 0.000118 -0.000198 3 H 0.193918 -0.010712 -0.022212 -0.004432 -0.003204 0.003453 4 H 0.007746 0.000192 -0.000407 0.000125 -0.000014 -0.000001 5 C 0.000028 0.000029 -0.000012 0.000004 -0.000004 0.000000 6 H 0.000028 -0.000007 -0.000001 -0.000001 -0.000001 0.000000 7 H 0.000035 -0.000004 -0.000001 -0.000001 -0.000002 0.000000 8 H 0.000002 -0.000006 0.000018 0.000011 -0.000024 0.000001 9 C 0.001765 -0.013324 0.000216 -0.000021 -0.000016 0.000043 10 N -0.000130 0.001976 -0.000410 0.000078 0.000451 -0.000008 11 H -0.000345 -0.002878 -0.000251 -0.000065 0.000189 -0.000049 12 C 0.000340 -0.000361 -0.000596 -0.000084 0.001304 0.000021 13 H 0.000022 0.000043 0.000030 0.000009 0.000582 -0.000011 14 H 0.000539 -0.000604 0.000878 0.000033 -0.000966 0.000169 15 H 0.000002 0.000064 0.000039 -0.000002 0.000142 -0.000004 16 O -0.000497 -0.000184 0.000010 0.000006 -0.000015 0.000001 17 H -0.000023 0.000698 -0.000034 -0.000011 0.000027 -0.000010 18 C -0.000370 0.001413 0.000020 -0.000001 0.000008 -0.000004 19 H 0.000012 0.000105 -0.000002 0.000000 -0.000002 0.000005 20 H -0.000004 0.000120 -0.000001 0.000000 -0.000000 0.000000 21 H 0.000127 -0.000792 -0.000002 0.000000 -0.000001 0.000000 22 O 0.000703 0.000556 0.000010 -0.000001 -0.000004 -0.000001 23 O -0.036191 0.072644 0.001124 -0.000058 0.000639 0.000265 24 H 0.360649 -0.018221 -0.029175 -0.004776 0.006815 -0.005317 25 N 6.563498 0.316305 0.267237 -0.027768 -0.030318 -0.024536 26 H 0.316305 0.409326 -0.032066 0.006728 -0.005597 -0.005893 27 C 0.267237 -0.032066 4.811495 0.410113 0.408702 0.411715 28 H -0.027768 0.006728 0.410113 0.522630 -0.022972 -0.025055 29 H -0.030318 -0.005597 0.408702 -0.022972 0.519178 -0.025067 30 H -0.024536 -0.005893 0.411715 -0.025055 -0.025067 0.526057 Mulliken charges: 1 1 C 0.327230 2 O -0.613490 3 H 0.345827 4 H 0.269533 5 C -0.279573 6 H 0.134988 7 H 0.144905 8 H 0.139767 9 C 0.308907 10 N -0.384618 11 H 0.239746 12 C -0.239359 13 H 0.139748 14 H 0.127103 15 H 0.139593 16 O -0.367550 17 H 0.296491 18 C -0.329177 19 H 0.124715 20 H 0.133860 21 H 0.131059 22 O -0.508731 23 O -0.538927 24 H 0.256267 25 N -0.480427 26 H 0.277139 27 C -0.232799 28 H 0.143464 29 H 0.149864 30 H 0.144445 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.327230 2 O -0.343956 5 C 0.140086 9 C 0.308907 10 N -0.144872 12 C 0.167085 16 O -0.071059 18 C 0.060457 22 O -0.508731 23 O -0.538927 25 N 0.398805 27 C 0.204974 APT charges: 1 1 C 1.723549 2 O -1.259140 3 H 0.807714 4 H 0.244431 5 C -0.075627 6 H 0.026169 7 H 0.002153 8 H 0.025577 9 C 1.413669 10 N -0.952466 11 H 0.388198 12 C 0.373411 13 H 0.013505 14 H -0.034378 15 H -0.024784 16 O -1.137135 17 H 0.767794 18 C -0.096625 19 H -0.004984 20 H 0.006152 21 H 0.006901 22 O -1.164521 23 O -1.230696 24 H 0.182081 25 N -0.726815 26 H 0.427895 27 C 0.298443 28 H -0.000093 29 H 0.015798 30 H -0.016177 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723549 2 O -1.014709 5 C -0.021727 9 C 1.413669 10 N -0.564268 12 C 0.327754 16 O -0.369341 18 C -0.088555 22 O -1.164521 23 O -1.230696 25 N 0.690875 27 C 0.297971 Electronic spatial extent (au): = 2693.9913 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7926 Y= 5.3758 Z= -0.7044 Tot= 6.0987 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.2686 YY= -69.1520 ZZ= -70.4677 XY= 4.9682 XZ= -2.8038 YZ= -6.9088 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3058 YY= 1.8108 ZZ= 0.4951 XY= 4.9682 XZ= -2.8038 YZ= -6.9088 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2946 YYY= 45.2792 ZZZ= -19.3457 XYY= -3.6201 XXY= -9.0628 XXZ= -1.8630 XZZ= -12.4353 YZZ= 13.1655 YYZ= -4.3019 XYZ= -10.7891 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1890.8859 YYYY= -970.0077 ZZZZ= -422.4890 XXXY= 23.9908 XXXZ= -3.4975 YYYX= 9.8946 YYYZ= -36.8621 ZZZX= 13.6761 ZZZY= -13.1979 XXYY= -496.0006 XXZZ= -386.4060 YYZZ= -248.1507 XXYZ= -12.7872 YYXZ= 0.8264 ZZXY= 7.4401 N-N= 8.363051843196D+02 E-N=-3.196976255039D+03 KE= 6.476705621229D+02 Exact polarizability: 129.797 1.909 117.531 1.303 5.062 110.055 Approx polarizability: 110.411 -0.110 109.595 2.055 7.859 108.835 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014651 -0.000022343 -0.000009277 2 8 0.000008117 -0.000049075 -0.000088920 3 1 -0.000002499 -0.000001417 0.000001534 4 1 0.000006167 0.000046312 0.000101062 5 6 0.000001312 -0.000002493 0.000003363 6 1 -0.000000476 -0.000000341 0.000005605 7 1 0.000003900 0.000015676 -0.000015447 8 1 0.000014419 -0.000015505 -0.000008057 9 6 -0.000019931 -0.000095406 -0.000081200 10 7 -0.000002499 0.000014331 -0.000005455 11 1 -0.000007748 -0.000000997 0.000002310 12 6 0.000001393 -0.000005842 -0.000008148 13 1 -0.000002172 -0.000003700 -0.000004701 14 1 0.000001877 -0.000011474 0.000008911 15 1 0.000006149 0.000001694 -0.000006070 16 8 -0.000015998 0.000028331 0.000016141 17 1 -0.000010374 0.000000808 0.000003450 18 6 0.000014725 -0.000091492 -0.000124560 19 1 -0.000000077 -0.000008926 -0.000010512 20 1 -0.000038543 0.000161123 -0.000028983 21 1 -0.000091419 -0.000048426 0.000154928 22 8 0.000115320 0.000126663 0.000113112 23 8 0.000016148 -0.000036453 -0.000015352 24 1 -0.000006161 -0.000000892 0.000008855 25 7 -0.000006990 -0.000002036 -0.000000510 26 1 -0.000001301 0.000007577 -0.000004336 27 6 0.000000540 -0.000001795 0.000003468 28 1 -0.000000175 -0.000001399 0.000000044 29 1 0.000005873 0.000001489 -0.000010184 30 1 -0.000004227 -0.000003992 -0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161123 RMS 0.000044047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07305 0.00001 0.00014 0.00027 0.00058 Eigenvalues --- 0.00083 0.00098 0.00134 0.00156 0.00205 Eigenvalues --- 0.00226 0.00292 0.00415 0.00587 0.00765 Eigenvalues --- 0.00848 0.01154 0.01373 0.01439 0.01738 Eigenvalues --- 0.02361 0.02903 0.03172 0.03373 0.03842 Eigenvalues --- 0.04306 0.04495 0.04753 0.04946 0.05283 Eigenvalues --- 0.05690 0.06476 0.07117 0.07836 0.08149 Eigenvalues --- 0.08280 0.08878 0.09533 0.09555 0.09787 Eigenvalues --- 0.09944 0.10222 0.10415 0.10653 0.11418 Eigenvalues --- 0.11903 0.12702 0.13469 0.14565 0.15367 Eigenvalues --- 0.15710 0.17361 0.17672 0.19253 0.21471 Eigenvalues --- 0.23129 0.23818 0.24293 0.28959 0.32640 Eigenvalues --- 0.39715 0.40753 0.44225 0.53112 0.62322 Eigenvalues --- 0.64535 0.65567 0.72683 0.76966 0.78161 Eigenvalues --- 0.81075 0.83132 0.84013 0.85639 0.86214 Eigenvalues --- 0.87073 0.89721 0.94234 1.05881 1.07645 Eigenvalues --- 1.09937 1.11188 1.16456 1.37756 Eigenvectors required to have negative eigenvalues: X3 Y2 Y1 Y3 Z1 1 0.58758 -0.40666 0.33299 0.30783 -0.30004 Z2 Z3 Y4 Z4 X17 1 0.23766 0.14234 -0.13120 0.10825 -0.09701 RFO step: Lambda0=3.820069261D-13 Lambda=-5.33678299D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 B after Tr= 0.000774 0.003173 -0.001727 Rot= 1.000000 -0.000607 -0.000105 -0.000301 Ang= -0.08 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.87522 0.00001 0.00000 0.00167 0.00336 -2.87186 Y1 -1.58879 -0.00002 0.00000 -0.00225 -0.00059 -1.58938 Z1 -0.17449 -0.00001 0.00000 -0.00062 -0.00367 -0.17816 X2 -3.24142 0.00001 0.00000 -0.00545 -0.00588 -3.24730 Y2 1.20134 -0.00005 0.00000 0.00397 0.00794 1.20928 Z2 -2.27883 -0.00009 0.00000 0.00882 0.00924 -2.26960 X3 -1.18791 -0.00000 0.00000 -0.00366 -0.00480 -1.19271 Y3 2.42163 -0.00000 0.00000 -0.00211 0.00301 2.42464 Z3 -2.21073 0.00000 0.00000 0.00951 0.01098 -2.19975 X4 -3.44463 0.00001 0.00000 -0.01016 -0.01050 -3.45513 Y4 0.46953 0.00005 0.00000 0.00997 0.01582 0.48536 Z4 -3.92679 0.00010 0.00000 0.00685 0.00644 -3.92036 X5 -5.61075 0.00000 0.00000 0.00366 0.00584 -5.60491 Y5 -2.35564 -0.00000 0.00000 -0.00907 -0.00915 -2.36479 Z5 -0.10006 0.00000 0.00000 -0.00066 -0.00408 -0.10414 X6 -6.18055 -0.00000 0.00000 0.00315 0.00532 -6.17523 Y6 -3.00899 -0.00000 0.00000 -0.00393 -0.00208 -3.01107 Z6 -1.96602 0.00001 0.00000 -0.00229 -0.00637 -1.97239 X7 -5.80825 0.00000 0.00000 0.00857 0.01197 -5.79628 Y7 -3.91632 0.00002 0.00000 -0.01395 -0.01577 -3.93209 Z7 1.23959 -0.00002 0.00000 -0.00572 -0.01100 1.22859 X8 -6.82289 0.00001 0.00000 0.00080 0.00217 -6.82072 Y8 -0.79906 -0.00002 0.00000 -0.01380 -0.01532 -0.81438 Z8 0.47513 -0.00001 0.00000 0.00598 0.00470 0.47983 X9 4.45074 -0.00002 0.00000 0.00148 0.00306 4.45379 Y9 -1.24133 -0.00010 0.00000 0.02077 0.02623 -1.21510 Z9 0.33669 -0.00008 0.00000 -0.00844 -0.01258 0.32411 X10 -1.85014 -0.00000 0.00000 0.00092 0.00247 -1.84768 Y10 -0.59105 0.00001 0.00000 -0.00649 -0.00681 -0.59786 Z10 1.96036 -0.00001 0.00000 0.00162 -0.00044 1.95992 X11 0.04953 -0.00001 0.00000 0.00101 0.00232 0.05185 Y11 -0.23418 -0.00000 0.00000 -0.00663 -0.00570 -0.23988 Z11 1.86947 0.00000 0.00000 0.00489 0.00286 1.87233 X12 -3.27462 0.00000 0.00000 0.00061 0.00143 -3.27319 Y12 1.16995 -0.00001 0.00000 -0.00988 -0.01294 1.15701 Z12 3.50496 -0.00001 0.00000 0.00526 0.00563 3.51059 X13 -2.00615 -0.00000 0.00000 0.00039 0.00105 -2.00510 Y13 1.94038 -0.00000 0.00000 -0.01332 -0.01735 1.92303 Z13 4.93325 -0.00000 0.00000 0.00727 0.00830 4.94155 X14 -4.05280 0.00000 0.00000 0.00149 0.00113 -4.05167 Y14 2.73190 -0.00001 0.00000 -0.00735 -0.00952 2.72238 Z14 2.38846 0.00001 0.00000 0.00831 0.01074 2.39920 X15 -4.82649 0.00001 0.00000 0.00016 0.00175 -4.82474 Y15 0.22352 0.00000 0.00000 -0.01182 -0.01700 0.20653 Z15 4.48373 -0.00001 0.00000 0.00261 0.00215 4.48589 X16 -1.45457 -0.00002 0.00000 0.00401 0.00633 -1.44824 Y16 -3.11246 0.00003 0.00000 0.00546 0.00963 -3.10284 Z16 -1.52892 0.00002 0.00000 -0.00683 -0.01202 -1.54094 X17 0.44094 -0.00001 0.00000 0.00280 0.00499 0.44593 Y17 -2.82823 0.00000 0.00000 0.02354 0.02858 -2.79966 Z17 -1.28891 0.00000 0.00000 -0.02219 -0.02742 -1.31633 X18 7.25197 0.00001 0.00000 -0.00650 -0.00453 7.24744 Y18 -1.71397 -0.00009 0.00000 -0.01224 -0.00561 -1.71958 Z18 0.74165 -0.00012 0.00000 0.00679 0.00144 0.74309 X19 7.98152 -0.00000 0.00000 0.03254 0.03407 8.01559 Y19 -0.56495 -0.00001 0.00000 0.07960 0.08492 -0.48002 Z19 2.28552 -0.00001 0.00000 -0.08042 -0.08443 2.20109 X20 7.58088 -0.00004 0.00000 -0.06056 -0.05729 7.52359 Y20 -3.71505 0.00016 0.00000 0.00668 0.01284 -3.70221 Z20 1.11680 -0.00003 0.00000 0.15879 0.15097 1.26777 X21 8.26529 -0.00009 0.00000 -0.00414 -0.00273 8.26255 Y21 -1.23621 -0.00005 0.00000 -0.18050 -0.17110 -1.40732 Z21 -0.99552 0.00015 0.00000 -0.03682 -0.04201 -1.03752 X22 3.30031 0.00012 0.00000 0.00417 0.00632 3.30663 Y22 -2.74143 0.00013 0.00000 0.05617 0.06272 -2.67872 Z22 -1.09445 0.00011 0.00000 -0.04850 -0.05418 -1.14863 X23 3.46144 0.00002 0.00000 0.00176 0.00245 3.46389 Y23 0.64054 -0.00004 0.00000 0.00062 0.00413 0.64467 Z23 1.41872 -0.00002 0.00000 0.02564 0.02396 1.44268 X24 1.66035 -0.00001 0.00000 0.00902 0.00671 1.66707 Y24 3.87959 -0.00000 0.00000 -0.02145 -0.01293 3.86666 Z24 -3.59389 0.00001 0.00000 0.01386 0.01647 -3.57742 X25 0.74610 -0.00001 0.00000 -0.00009 -0.00192 0.74418 Y25 3.66309 -0.00000 0.00000 -0.00591 0.00003 3.66312 Z25 -1.92190 -0.00000 0.00000 0.01090 0.01346 -1.90844 X26 1.90835 -0.00000 0.00000 -0.00789 -0.00884 1.89951 Y26 2.62439 0.00001 0.00000 -0.00029 0.00488 2.62928 Z26 -0.73177 -0.00000 0.00000 0.02310 0.02415 -0.70762 X27 0.14035 0.00000 0.00000 0.00161 -0.00147 0.13888 Y27 6.12620 -0.00000 0.00000 0.00430 0.00852 6.13472 Z27 -0.78547 0.00000 0.00000 -0.01045 -0.00477 -0.79024 X28 -1.16433 -0.00000 0.00000 0.01315 0.00919 -1.15514 Y28 7.15109 -0.00000 0.00000 0.00031 0.00525 7.15634 Z28 -2.00639 0.00000 0.00000 -0.02613 -0.01893 -2.02532 X29 -0.77664 0.00001 0.00000 -0.01144 -0.01395 -0.79060 Y29 5.80101 0.00000 0.00000 0.02058 0.02204 5.82305 Z29 1.02987 -0.00001 0.00000 -0.01411 -0.00860 1.02127 X30 1.83559 -0.00000 0.00000 0.00369 -0.00001 1.83558 Y30 7.25949 -0.00000 0.00000 0.00046 0.00533 7.26482 Z30 -0.48303 -0.00000 0.00000 -0.00770 -0.00100 -0.48403 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.171102 0.001800 NO RMS Displacement 0.031394 0.001200 NO Predicted change in Energy=-2.511011D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519722 -0.841063 -0.094278 2 8 0 -1.718397 0.639924 -1.201018 3 1 0 -0.631154 1.283065 -1.164057 4 1 0 -1.828376 0.256840 -2.074563 5 6 0 -2.965989 -1.251393 -0.055111 6 1 0 -3.267793 -1.593391 -1.043745 7 1 0 -3.067258 -2.080771 0.650142 8 1 0 -3.609369 -0.430951 0.253914 9 6 0 2.356846 -0.643005 0.171510 10 7 0 -0.977748 -0.316374 1.037144 11 1 0 0.027438 -0.126940 0.990794 12 6 0 -1.732099 0.612266 1.857724 13 1 0 -1.061054 1.017623 2.614955 14 1 0 -2.144051 1.440619 1.269600 15 1 0 -2.553144 0.109290 2.373829 16 8 0 -0.766376 -1.641951 -0.815428 17 1 0 0.235976 -1.481515 -0.696572 18 6 0 3.835178 -0.909960 0.393226 19 1 0 4.241670 -0.254018 1.164767 20 1 0 3.981312 -1.959125 0.670875 21 1 0 4.372356 -0.744719 -0.549034 22 8 0 1.749794 -1.417515 -0.607829 23 8 0 1.833010 0.341145 0.763431 24 1 0 0.882174 2.046146 -1.893089 25 7 0 0.393802 1.938438 -1.009902 26 1 0 1.005176 1.391354 -0.374454 27 6 0 0.073494 3.246355 -0.418178 28 1 0 -0.611274 3.786970 -1.071755 29 1 0 -0.418365 3.081425 0.540435 30 1 0 0.971349 3.844375 -0.256137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.859480 0.000000 3 H 2.538878 1.263762 0.000000 4 H 2.285211 0.960172 1.820851 0.000000 5 C 1.503859 2.539029 3.620041 2.765342 0.000000 6 H 2.126790 2.722692 3.903887 2.560832 1.088782 7 H 2.117995 3.556458 4.532252 3.797798 1.093391 8 H 2.157789 2.615220 3.717292 3.011113 1.087456 9 C 3.890714 4.487466 3.797583 4.834320 5.362282 10 N 1.359834 2.544099 2.742922 3.276410 2.453647 11 H 2.020162 2.905178 2.658052 3.603851 3.364360 12 C 2.442863 3.058899 3.285303 3.949492 2.941878 13 H 3.317384 3.890554 3.812638 4.812396 3.988291 14 H 2.730571 2.631776 2.869907 3.561518 3.110847 15 H 2.839486 3.709165 4.193856 4.509463 2.814542 16 O 1.314918 2.502394 2.948821 2.513697 2.359855 17 H 1.963521 2.928232 2.934853 3.030229 3.273684 18 C 5.377486 5.982136 5.213695 6.287070 6.824474 19 H 5.926504 6.474448 5.615199 6.899253 7.377886 20 H 5.665413 6.538022 5.929048 6.797088 7.020893 21 H 5.910386 6.280095 5.433716 6.463701 7.372380 22 O 3.359430 4.075939 3.642998 4.214033 4.750969 23 O 3.657061 4.069500 3.267190 4.633257 5.122166 24 H 4.164229 3.036345 1.844977 3.252942 5.390759 25 N 3.496508 2.486775 1.226300 2.983178 4.730206 26 H 3.381907 2.943757 1.820103 3.493782 4.780821 27 C 4.398889 3.258403 2.215258 3.911255 5.440589 28 H 4.816578 3.338612 2.505684 3.866365 5.653614 29 H 4.123319 3.268589 2.486900 4.099345 5.061460 30 H 5.308951 4.289061 3.154782 4.900566 6.442818 6 7 8 9 10 6 H 0.000000 7 H 1.773980 0.000000 8 H 1.775348 1.781232 0.000000 9 C 5.832379 5.631800 5.970551 0.000000 10 N 3.347413 2.762049 2.748091 3.460568 0.000000 11 H 4.141059 3.675682 3.723141 2.522636 1.023930 12 C 3.954972 3.239344 2.680420 4.597662 1.450782 13 H 5.007312 4.181554 3.763880 4.517760 2.067843 14 H 3.977383 3.692726 2.584869 5.079898 2.121632 15 H 3.884541 2.834039 2.429302 5.433614 2.109452 16 O 2.512285 2.763063 3.269958 3.424391 2.287762 17 H 3.522703 3.617195 4.098022 2.440237 2.415875 18 C 7.279021 7.005742 7.461242 1.518514 4.891956 19 H 7.941251 7.551310 7.905679 2.165740 5.221350 20 H 7.458097 7.049650 7.754200 2.149517 5.236894 21 H 7.703041 7.653163 8.028144 2.142850 5.596700 22 O 5.039557 5.022588 5.516932 1.255288 3.370154 23 O 5.746869 5.467279 5.520438 1.262270 2.899589 24 H 5.584786 6.252797 5.560539 3.697129 4.198461 25 N 5.087458 5.557762 4.820437 3.451540 3.340019 26 H 5.254989 5.448868 5.000967 2.502740 2.973371 27 C 5.914276 6.275659 5.247643 4.548467 3.989500 28 H 6.000513 6.589929 5.341987 5.475411 4.628087 29 H 5.699365 5.803183 4.754091 4.659322 3.479176 30 H 6.939737 7.227658 6.286616 4.715832 4.773195 11 12 13 14 15 11 H 0.000000 12 C 2.096179 0.000000 13 H 2.265555 1.089961 0.000000 14 H 2.692645 1.096250 1.778142 0.000000 15 H 2.937345 1.092457 1.763390 1.777391 0.000000 16 O 2.487535 3.627652 4.350597 3.968320 4.053485 17 H 2.173836 3.844694 4.346745 4.250791 4.442658 18 C 3.933076 5.954536 5.711807 6.484167 6.765523 19 H 4.219735 6.075899 5.642605 6.607587 6.911100 20 H 4.369481 6.376812 6.169759 7.031130 7.062401 21 H 4.650917 6.700617 6.529825 7.109619 7.565382 22 O 2.680987 4.724674 4.921088 5.182248 5.453136 23 O 1.879066 3.739116 3.501624 4.157170 4.678192 24 H 3.710749 4.791559 5.015621 4.418970 5.810285 25 N 2.898757 3.808080 4.012991 3.447412 4.845607 26 H 2.263867 3.616943 3.653156 3.552881 4.675295 27 C 3.656014 3.921520 3.931201 3.320659 4.953353 28 H 4.469983 4.462829 4.632862 3.651946 5.400763 29 H 3.270347 3.091585 2.995991 2.490365 4.092945 30 H 4.268155 4.714188 4.512688 4.220383 5.769717 16 17 18 19 20 16 O 0.000000 17 H 1.022045 0.000000 18 C 4.813621 3.803760 0.000000 19 H 5.561299 4.584421 1.091225 0.000000 20 H 4.985001 4.015665 1.095075 1.794186 0.000000 21 H 5.223270 4.204078 1.097141 1.787452 1.765184 22 O 2.534675 1.517767 2.368237 3.271890 2.628326 23 O 3.630740 2.829173 2.389768 2.513350 3.148810 24 H 4.181044 3.780690 4.762986 5.091901 5.676333 25 N 3.768689 3.437901 4.682436 4.933775 5.557539 26 H 3.540310 2.991456 3.727505 3.943519 4.601718 27 C 4.975813 4.738845 5.664238 5.668511 6.599553 28 H 5.437181 5.349348 6.631610 6.699453 7.559511 29 H 4.926434 4.772711 5.834848 5.764625 6.691884 30 H 5.782064 5.394429 5.588103 5.432384 6.603017 21 22 23 24 25 21 H 0.000000 22 O 2.708125 0.000000 23 O 3.057768 2.231629 0.000000 24 H 4.666560 3.794945 3.296698 0.000000 25 N 4.820853 3.641813 2.787001 1.014952 0.000000 26 H 3.991389 2.915248 1.755857 1.658353 1.037725 27 C 5.867368 4.959600 3.596157 2.066356 1.470843 28 H 6.756183 5.733806 4.606098 2.436276 2.105011 29 H 6.227145 5.124440 3.553527 2.947074 2.090354 30 H 5.719478 5.330774 3.748947 2.433351 2.129394 26 27 28 29 30 26 H 0.000000 27 C 2.076287 0.000000 28 H 2.972896 1.090107 0.000000 29 H 2.391617 1.089985 1.770357 0.000000 30 H 2.456106 1.090885 1.781355 1.774239 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467405 -0.997932 -0.127904 2 8 0 -1.792168 0.549974 -1.105751 3 1 0 -0.753491 1.265760 -1.028972 4 1 0 -1.890199 0.232492 -2.006598 5 6 0 -2.879471 -1.514794 -0.105164 6 1 0 -3.173848 -1.796072 -1.114951 7 1 0 -2.907987 -2.404175 0.530204 8 1 0 -3.574446 -0.771604 0.278551 9 6 0 2.389082 -0.539170 0.105969 10 7 0 -0.944056 -0.529155 1.036357 11 1 0 0.043897 -0.263540 0.993564 12 6 0 -1.748165 0.271686 1.940145 13 1 0 -1.094331 0.661852 2.720071 14 1 0 -2.229249 1.112936 1.427681 15 1 0 -2.521387 -0.330473 2.422841 16 8 0 -0.671673 -1.679985 -0.922024 17 1 0 0.318545 -1.456892 -0.802555 18 6 0 3.886573 -0.714469 0.286745 19 1 0 4.258824 -0.095752 1.104907 20 1 0 4.112798 -1.769292 0.474792 21 1 0 4.393237 -0.433975 -0.645099 22 8 0 1.825207 -1.289776 -0.727326 23 8 0 1.806700 0.352384 0.783678 24 1 0 0.687529 2.194491 -1.710780 25 7 0 0.224324 1.979577 -0.833637 26 1 0 0.884918 1.428625 -0.253172 27 6 0 -0.178375 3.207852 -0.131814 28 1 0 -0.912026 3.748485 -0.729983 29 1 0 -0.639571 2.929647 0.815797 30 1 0 0.676956 3.854720 0.068187 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9593948 0.5956692 0.4725474 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.4312024886 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 836.4100999474 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= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000827 -0.000011 0.000860 Ang= -0.14 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-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= 13803075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2122. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2139 1528. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2122. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 921 762. Error on total polarization charges = 0.00565 SCF Done: E(RwB97XD) = -649.902987639 A.U. after 14 cycles NFock= 14 Conv=0.93D-10 -V/T= 2.0035 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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.71D+01 1.55D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 3.91D+00 3.54D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 7.69D-02 2.99D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.77D-04 2.66D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.05D-06 1.58D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.50D-08 1.11D-05. 82 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.67D-11 1.03D-06. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.59D-13 5.35D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.73D-15 4.40D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 641 with 93 vectors. Isotropic polarizability for W= 0.000000 119.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24813 -19.21491 -19.19027 -19.19017 -14.46933 Alpha occ. eigenvalues -- -14.43339 -10.42495 -10.37607 -10.32471 -10.31007 Alpha occ. eigenvalues -- -10.28110 -10.26335 -1.17435 -1.14102 -1.07184 Alpha occ. eigenvalues -- -1.04764 -1.03125 -1.02042 -0.85202 -0.81210 Alpha occ. eigenvalues -- -0.79743 -0.79324 -0.69500 -0.65429 -0.63585 Alpha occ. eigenvalues -- -0.62342 -0.59480 -0.57798 -0.57426 -0.55757 Alpha occ. eigenvalues -- -0.52898 -0.52358 -0.52138 -0.51753 -0.51173 Alpha occ. eigenvalues -- -0.50642 -0.48587 -0.48288 -0.48042 -0.46812 Alpha occ. eigenvalues -- -0.46589 -0.46287 -0.44336 -0.43240 -0.37027 Alpha occ. eigenvalues -- -0.36435 -0.34625 -0.33853 -0.33053 -0.32453 Alpha virt. eigenvalues -- 0.10222 0.11544 0.11921 0.13382 0.13879 Alpha virt. eigenvalues -- 0.15078 0.16714 0.17167 0.17885 0.18610 Alpha virt. eigenvalues -- 0.19748 0.20745 0.20764 0.21329 0.22044 Alpha virt. eigenvalues -- 0.23213 0.23938 0.24524 0.26304 0.27333 Alpha virt. eigenvalues -- 0.29121 0.30653 0.31468 0.33982 0.35528 Alpha virt. eigenvalues -- 0.36624 0.37759 0.38219 0.38979 0.40116 Alpha virt. eigenvalues -- 0.40980 0.41213 0.41624 0.42140 0.43745 Alpha virt. eigenvalues -- 0.45433 0.46657 0.48131 0.48702 0.51110 Alpha virt. eigenvalues -- 0.51570 0.52156 0.54581 0.55848 0.57118 Alpha virt. eigenvalues -- 0.58304 0.59690 0.60548 0.62278 0.62555 Alpha virt. eigenvalues -- 0.63483 0.64649 0.65595 0.66238 0.66901 Alpha virt. eigenvalues -- 0.67284 0.67790 0.67877 0.68616 0.69430 Alpha virt. eigenvalues -- 0.69882 0.71055 0.72116 0.75360 0.75845 Alpha virt. eigenvalues -- 0.77684 0.78188 0.80080 0.83645 0.84520 Alpha virt. eigenvalues -- 0.86686 0.87499 0.87897 0.89764 0.92191 Alpha virt. eigenvalues -- 0.93861 0.95287 0.97858 1.01029 1.02185 Alpha virt. eigenvalues -- 1.04434 1.06720 1.07896 1.11371 1.12394 Alpha virt. eigenvalues -- 1.13755 1.15445 1.17881 1.21243 1.21378 Alpha virt. eigenvalues -- 1.23520 1.24836 1.26913 1.29794 1.31451 Alpha virt. eigenvalues -- 1.33237 1.33794 1.39242 1.39881 1.43509 Alpha virt. eigenvalues -- 1.44284 1.45855 1.47975 1.49998 1.50966 Alpha virt. eigenvalues -- 1.51347 1.52357 1.53170 1.54101 1.54893 Alpha virt. eigenvalues -- 1.55111 1.57167 1.57458 1.58462 1.59579 Alpha virt. eigenvalues -- 1.59833 1.60230 1.60442 1.61570 1.62979 Alpha virt. eigenvalues -- 1.63249 1.65140 1.66164 1.66504 1.67396 Alpha virt. eigenvalues -- 1.69449 1.71740 1.73270 1.74304 1.76350 Alpha virt. eigenvalues -- 1.77736 1.79629 1.81896 1.82079 1.84647 Alpha virt. eigenvalues -- 1.86992 1.87715 1.89615 1.91704 1.91839 Alpha virt. eigenvalues -- 1.92831 1.93749 1.94498 1.96126 1.98057 Alpha virt. eigenvalues -- 2.00613 2.01239 2.01999 2.05438 2.08483 Alpha virt. eigenvalues -- 2.09781 2.13451 2.14948 2.15931 2.17796 Alpha virt. eigenvalues -- 2.19603 2.22102 2.23169 2.24466 2.25824 Alpha virt. eigenvalues -- 2.27234 2.29771 2.34034 2.38842 2.40581 Alpha virt. eigenvalues -- 2.41845 2.44604 2.45409 2.47323 2.47882 Alpha virt. eigenvalues -- 2.48966 2.49966 2.51356 2.53532 2.53858 Alpha virt. eigenvalues -- 2.54304 2.55436 2.55870 2.56896 2.59491 Alpha virt. eigenvalues -- 2.60342 2.61187 2.63539 2.63909 2.64901 Alpha virt. eigenvalues -- 2.65163 2.66397 2.67887 2.68834 2.71574 Alpha virt. eigenvalues -- 2.73326 2.73947 2.76594 2.79329 2.79900 Alpha virt. eigenvalues -- 2.82179 2.84529 2.85457 2.88162 2.91060 Alpha virt. eigenvalues -- 2.93052 2.95958 2.97080 2.99870 3.00983 Alpha virt. eigenvalues -- 3.02935 3.04290 3.06985 3.11221 3.14976 Alpha virt. eigenvalues -- 3.16140 3.17226 3.19205 3.21859 3.24597 Alpha virt. eigenvalues -- 3.26684 3.27402 3.29462 3.35409 3.39613 Alpha virt. eigenvalues -- 3.39988 3.42313 3.44585 3.48256 3.49553 Alpha virt. eigenvalues -- 3.57120 3.62533 3.65685 3.73264 3.74446 Alpha virt. eigenvalues -- 3.84202 3.87535 3.88377 3.89185 3.89254 Alpha virt. eigenvalues -- 3.89378 3.90638 3.95312 3.96213 3.99281 Alpha virt. eigenvalues -- 4.02512 4.10753 4.15284 4.24596 4.28307 Alpha virt. eigenvalues -- 4.64284 4.81079 4.90875 4.95664 4.98330 Alpha virt. eigenvalues -- 5.02794 5.05644 5.11856 5.14988 5.19317 Alpha virt. eigenvalues -- 5.26457 5.46091 5.49933 5.68803 5.77778 Alpha virt. eigenvalues -- 5.93813 5.99938 23.84978 23.93288 23.99690 Alpha virt. eigenvalues -- 24.02910 24.05884 24.07054 35.66856 35.73613 Alpha virt. eigenvalues -- 50.05492 50.08464 50.11563 50.16431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.704002 0.090036 -0.008652 -0.011202 0.342729 -0.023642 2 O 0.090036 8.277339 0.169692 0.295327 -0.039843 0.000118 3 H -0.008652 0.169692 0.349413 -0.013351 0.002803 -0.000227 4 H -0.011202 0.295327 -0.013351 0.443013 -0.002440 0.001115 5 C 0.342729 -0.039843 0.002803 -0.002440 4.916662 0.394971 6 H -0.023642 0.000118 -0.000227 0.001115 0.394971 0.519336 7 H -0.040786 0.004821 -0.000329 -0.000201 0.395552 -0.016026 8 H -0.022551 0.001690 -0.000082 -0.000187 0.397866 -0.019890 9 C 0.004232 -0.000337 0.000952 -0.000027 0.000082 -0.000003 10 N 0.384760 -0.052965 0.000701 0.004368 -0.072511 0.005534 11 H -0.031876 0.003538 0.000544 -0.000423 0.004075 -0.000118 12 C -0.057371 -0.003905 -0.000507 0.000106 -0.005438 0.000102 13 H 0.006044 -0.000095 -0.000100 0.000025 0.000089 0.000006 14 H -0.013002 0.015099 -0.001995 -0.000649 -0.003553 0.000191 15 H -0.005780 -0.000750 0.000131 0.000008 0.003933 -0.000047 16 O 0.385308 -0.050643 0.004661 0.007470 -0.057784 0.003295 17 H -0.035290 0.005272 0.000763 0.000055 0.002319 0.000209 18 C 0.000091 -0.000002 0.000038 -0.000000 0.000001 0.000000 19 H -0.000008 0.000000 -0.000006 0.000000 -0.000000 -0.000000 20 H -0.000007 -0.000000 -0.000002 0.000000 -0.000000 -0.000000 21 H -0.000007 0.000000 0.000001 -0.000000 -0.000000 -0.000000 22 O 0.001904 -0.000074 0.000565 -0.000050 0.000008 0.000012 23 O 0.001239 -0.000030 -0.000445 -0.000021 0.000006 0.000004 24 H -0.000048 0.002778 -0.007138 -0.000202 -0.000006 -0.000000 25 N 0.001065 -0.113501 0.193601 0.007755 0.000032 0.000028 26 H 0.002103 0.001208 -0.010629 0.000190 0.000027 -0.000007 27 C 0.000029 0.006377 -0.022195 -0.000406 -0.000011 -0.000001 28 H 0.000017 0.002015 -0.004438 0.000127 0.000004 -0.000001 29 H 0.000181 0.000133 -0.003222 -0.000015 -0.000004 -0.000001 30 H -0.000022 -0.000198 0.003461 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040786 -0.022551 0.004232 0.384760 -0.031876 -0.057371 2 O 0.004821 0.001690 -0.000337 -0.052965 0.003538 -0.003905 3 H -0.000329 -0.000082 0.000952 0.000701 0.000544 -0.000507 4 H -0.000201 -0.000187 -0.000027 0.004368 -0.000423 0.000106 5 C 0.395552 0.397866 0.000082 -0.072511 0.004075 -0.005438 6 H -0.016026 -0.019890 -0.000003 0.005534 -0.000118 0.000102 7 H 0.530759 -0.021083 -0.000002 0.002347 0.000024 -0.000813 8 H -0.021083 0.524465 0.000001 -0.003214 -0.000242 0.001704 9 C -0.000002 0.000001 4.536304 -0.001317 -0.007357 0.000350 10 N 0.002347 -0.003214 -0.001317 6.663260 0.342705 0.296709 11 H 0.000024 -0.000242 -0.007357 0.342705 0.420825 -0.032498 12 C -0.000813 0.001704 0.000350 0.296709 -0.032498 4.813293 13 H -0.000080 0.000495 0.000026 -0.020075 -0.010990 0.405780 14 H 0.000680 -0.000343 0.000013 -0.046083 0.003525 0.405115 15 H -0.000249 -0.001889 -0.000013 -0.035388 0.002862 0.413459 16 O 0.000685 0.003531 0.001564 -0.059133 -0.003581 0.003056 17 H -0.000291 -0.000170 -0.014833 0.000089 0.005579 -0.000469 18 C -0.000000 0.000000 0.326507 -0.000301 0.002768 0.000004 19 H -0.000000 -0.000000 -0.035566 0.000026 -0.000070 -0.000002 20 H 0.000000 -0.000000 -0.029012 0.000049 -0.000537 0.000001 21 H -0.000000 -0.000000 -0.023682 0.000002 0.000029 -0.000000 22 O 0.000009 0.000011 0.485346 0.000477 -0.001311 0.000044 23 O -0.000001 0.000002 0.458292 -0.027772 0.066197 -0.000411 24 H -0.000001 -0.000001 0.000529 0.000002 0.000138 0.000008 25 N 0.000035 0.000003 0.001704 -0.000166 -0.000297 0.000338 26 H -0.000004 -0.000004 -0.013361 0.001951 -0.002789 -0.000371 27 C -0.000001 0.000018 0.000229 -0.000407 -0.000249 -0.000576 28 H -0.000001 0.000010 -0.000022 0.000076 -0.000065 -0.000080 29 H -0.000002 -0.000023 -0.000016 0.000442 0.000164 0.001287 30 H 0.000000 0.000001 0.000046 -0.000008 -0.000049 0.000020 13 14 15 16 17 18 1 C 0.006044 -0.013002 -0.005780 0.385308 -0.035290 0.000091 2 O -0.000095 0.015099 -0.000750 -0.050643 0.005272 -0.000002 3 H -0.000100 -0.001995 0.000131 0.004661 0.000763 0.000038 4 H 0.000025 -0.000649 0.000008 0.007470 0.000055 -0.000000 5 C 0.000089 -0.003553 0.003933 -0.057784 0.002319 0.000001 6 H 0.000006 0.000191 -0.000047 0.003295 0.000209 0.000000 7 H -0.000080 0.000680 -0.000249 0.000685 -0.000291 -0.000000 8 H 0.000495 -0.000343 -0.001889 0.003531 -0.000170 0.000000 9 C 0.000026 0.000013 -0.000013 0.001564 -0.014833 0.326507 10 N -0.020075 -0.046083 -0.035388 -0.059133 0.000089 -0.000301 11 H -0.010990 0.003525 0.002862 -0.003581 0.005579 0.002768 12 C 0.405780 0.405115 0.413459 0.003056 -0.000469 0.000004 13 H 0.525696 -0.027012 -0.021202 -0.000171 0.000012 -0.000000 14 H -0.027012 0.580711 -0.039832 0.000113 0.000058 -0.000001 15 H -0.021202 -0.039832 0.545169 0.000003 -0.000062 -0.000001 16 O -0.000171 0.000113 0.000003 7.877735 0.297581 -0.000130 17 H 0.000012 0.000058 -0.000062 0.297581 0.333710 0.002325 18 C -0.000000 -0.000001 -0.000001 -0.000130 0.002325 5.011233 19 H 0.000002 0.000000 0.000000 0.000013 -0.000223 0.383208 20 H -0.000002 0.000000 0.000000 0.000012 0.000020 0.390202 21 H 0.000000 -0.000000 0.000000 0.000007 -0.000047 0.388480 22 O 0.000013 -0.000011 -0.000001 -0.045385 0.104271 -0.090627 23 O 0.001119 -0.000175 -0.000081 -0.000183 0.001602 -0.085082 24 H 0.000000 -0.000039 0.000001 -0.000080 0.000125 0.000017 25 N 0.000016 0.000557 0.000002 -0.000489 -0.000058 -0.000374 26 H 0.000057 -0.000641 0.000066 -0.000264 0.000802 0.001506 27 C 0.000040 0.000875 0.000036 0.000011 -0.000035 0.000020 28 H 0.000008 0.000031 -0.000002 0.000006 -0.000011 -0.000001 29 H 0.000552 -0.000868 0.000135 -0.000014 0.000026 0.000008 30 H -0.000011 0.000166 -0.000004 0.000001 -0.000010 -0.000006 19 20 21 22 23 24 1 C -0.000008 -0.000007 -0.000007 0.001904 0.001239 -0.000048 2 O 0.000000 -0.000000 0.000000 -0.000074 -0.000030 0.002778 3 H -0.000006 -0.000002 0.000001 0.000565 -0.000445 -0.007138 4 H 0.000000 0.000000 -0.000000 -0.000050 -0.000021 -0.000202 5 C -0.000000 -0.000000 -0.000000 0.000008 0.000006 -0.000006 6 H -0.000000 -0.000000 -0.000000 0.000012 0.000004 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000011 0.000002 -0.000001 9 C -0.035566 -0.029012 -0.023682 0.485346 0.458292 0.000529 10 N 0.000026 0.000049 0.000002 0.000477 -0.027772 0.000002 11 H -0.000070 -0.000537 0.000029 -0.001311 0.066197 0.000138 12 C -0.000002 0.000001 -0.000000 0.000044 -0.000411 0.000008 13 H 0.000002 -0.000002 0.000000 0.000013 0.001119 0.000000 14 H 0.000000 0.000000 -0.000000 -0.000011 -0.000175 -0.000039 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000081 0.000001 16 O 0.000013 0.000012 0.000007 -0.045385 -0.000183 -0.000080 17 H -0.000223 0.000020 -0.000047 0.104271 0.001602 0.000125 18 C 0.383208 0.390202 0.388480 -0.090627 -0.085082 0.000017 19 H 0.549376 -0.019096 -0.019009 0.005086 0.012012 -0.000013 20 H -0.019096 0.534959 -0.019313 0.005331 0.002429 -0.000002 21 H -0.019009 -0.019313 0.539439 0.002851 0.000978 0.000008 22 O 0.005086 0.005331 0.002851 8.137759 -0.097588 0.000169 23 O 0.012012 0.002429 0.000978 -0.097588 8.167151 0.000032 24 H -0.000013 -0.000002 0.000008 0.000169 0.000032 0.437369 25 N 0.000011 -0.000005 0.000122 0.000834 -0.036070 0.360713 26 H 0.000114 0.000122 -0.000789 0.000517 0.072724 -0.018303 27 C -0.000002 -0.000001 -0.000002 0.000011 0.001089 -0.029161 28 H 0.000000 -0.000000 0.000000 -0.000001 -0.000057 -0.004789 29 H -0.000002 -0.000000 -0.000001 -0.000005 0.000608 0.006801 30 H 0.000006 0.000000 0.000000 -0.000002 0.000270 -0.005299 25 26 27 28 29 30 1 C 0.001065 0.002103 0.000029 0.000017 0.000181 -0.000022 2 O -0.113501 0.001208 0.006377 0.002015 0.000133 -0.000198 3 H 0.193601 -0.010629 -0.022195 -0.004438 -0.003222 0.003461 4 H 0.007755 0.000190 -0.000406 0.000127 -0.000015 -0.000000 5 C 0.000032 0.000027 -0.000011 0.000004 -0.000004 0.000000 6 H 0.000028 -0.000007 -0.000001 -0.000001 -0.000001 0.000000 7 H 0.000035 -0.000004 -0.000001 -0.000001 -0.000002 0.000000 8 H 0.000003 -0.000004 0.000018 0.000010 -0.000023 0.000001 9 C 0.001704 -0.013361 0.000229 -0.000022 -0.000016 0.000046 10 N -0.000166 0.001951 -0.000407 0.000076 0.000442 -0.000008 11 H -0.000297 -0.002789 -0.000249 -0.000065 0.000164 -0.000049 12 C 0.000338 -0.000371 -0.000576 -0.000080 0.001287 0.000020 13 H 0.000016 0.000057 0.000040 0.000008 0.000552 -0.000011 14 H 0.000557 -0.000641 0.000875 0.000031 -0.000868 0.000166 15 H 0.000002 0.000066 0.000036 -0.000002 0.000135 -0.000004 16 O -0.000489 -0.000264 0.000011 0.000006 -0.000014 0.000001 17 H -0.000058 0.000802 -0.000035 -0.000011 0.000026 -0.000010 18 C -0.000374 0.001506 0.000020 -0.000001 0.000008 -0.000006 19 H 0.000011 0.000114 -0.000002 0.000000 -0.000002 0.000006 20 H -0.000005 0.000122 -0.000001 -0.000000 -0.000000 0.000000 21 H 0.000122 -0.000789 -0.000002 0.000000 -0.000001 0.000000 22 O 0.000834 0.000517 0.000011 -0.000001 -0.000005 -0.000002 23 O -0.036070 0.072724 0.001089 -0.000057 0.000608 0.000270 24 H 0.360713 -0.018303 -0.029161 -0.004789 0.006801 -0.005299 25 N 6.563986 0.315996 0.267260 -0.027731 -0.030299 -0.024542 26 H 0.315996 0.410315 -0.032152 0.006742 -0.005564 -0.005940 27 C 0.267260 -0.032152 4.811568 0.410116 0.408718 0.411711 28 H -0.027731 0.006742 0.410116 0.522628 -0.022950 -0.025070 29 H -0.030299 -0.005564 0.408718 -0.022950 0.519133 -0.025045 30 H -0.024542 -0.005940 0.411711 -0.025070 -0.025045 0.526078 Mulliken charges: 1 1 C 0.326502 2 O -0.613099 3 H 0.345994 4 H 0.269616 5 C -0.279568 6 H 0.135044 7 H 0.144960 8 H 0.139882 9 C 0.309374 10 N -0.384156 11 H 0.239477 12 C -0.238934 13 H 0.139757 14 H 0.127071 15 H 0.139493 16 O -0.367193 17 H 0.296682 18 C -0.329884 19 H 0.124139 20 H 0.134852 21 H 0.130933 22 O -0.510165 23 O -0.537839 24 H 0.256392 25 N -0.480524 26 H 0.276379 27 C -0.232911 28 H 0.143439 29 H 0.149844 30 H 0.144445 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.326502 2 O -0.343483 5 C 0.140318 9 C 0.309374 10 N -0.144679 12 C 0.167387 16 O -0.070511 18 C 0.060040 22 O -0.510165 23 O -0.537839 25 N 0.398241 27 C 0.204817 APT charges: 1 1 C 1.723356 2 O -1.259070 3 H 0.807782 4 H 0.244560 5 C -0.075567 6 H 0.026138 7 H 0.002292 8 H 0.025673 9 C 1.410769 10 N -0.952327 11 H 0.387507 12 C 0.373393 13 H 0.013642 14 H -0.033727 15 H -0.024764 16 O -1.135971 17 H 0.766610 18 C -0.094184 19 H -0.006493 20 H 0.006556 21 H 0.006612 22 O -1.165765 23 O -1.226961 24 H 0.182318 25 N -0.726270 26 H 0.426185 27 C 0.299241 28 H -0.000231 29 H 0.015052 30 H -0.016354 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723356 2 O -1.014511 5 C -0.021464 9 C 1.410769 10 N -0.564819 12 C 0.328544 16 O -0.369362 18 C -0.087509 22 O -1.165765 23 O -1.226961 25 N 0.690015 27 C 0.297708 Electronic spatial extent (au): = 2692.5590 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8020 Y= 5.3052 Z= -0.6736 Tot= 6.0374 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.2924 YY= -69.0004 ZZ= -70.6390 XY= 4.8438 XZ= -2.7313 YZ= -6.9299 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3152 YY= 1.9769 ZZ= 0.3383 XY= 4.8438 XZ= -2.7313 YZ= -6.9299 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8387 YYY= 44.7885 ZZZ= -19.3273 XYY= -3.0851 XXY= -9.4743 XXZ= -1.8739 XZZ= -12.8144 YZZ= 13.1585 YYZ= -4.0586 XYZ= -10.8015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1891.4933 YYYY= -967.5591 ZZZZ= -425.1121 XXXY= 23.2933 XXXZ= -3.3174 YYYX= 9.5303 YYYZ= -36.7383 ZZZX= 13.1339 ZZZY= -13.1210 XXYY= -494.5651 XXZZ= -386.8119 YYZZ= -248.3235 XXYZ= -12.7576 YYXZ= 1.4370 ZZXY= 7.1365 N-N= 8.364100999474D+02 E-N=-3.197169674208D+03 KE= 6.476570926594D+02 Exact polarizability: 129.861 1.758 117.392 1.317 5.063 110.343 Approx polarizability: 110.467 -0.210 109.351 2.052 7.890 109.241 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009859 -0.000009223 -0.000008857 2 8 0.000002913 -0.000027246 -0.000041292 3 1 -0.000000162 -0.000001874 0.000003501 4 1 0.000004533 0.000022462 0.000048529 5 6 -0.000000463 -0.000002090 0.000001511 6 1 0.000000036 0.000000104 0.000004357 7 1 0.000002699 0.000010611 -0.000010578 8 1 0.000008940 -0.000011581 -0.000006300 9 6 -0.000170755 -0.000155656 -0.000305696 10 7 0.000003830 0.000007940 -0.000006314 11 1 -0.000009328 -0.000002363 0.000002224 12 6 -0.000001566 -0.000003819 -0.000002298 13 1 -0.000002160 -0.000002795 -0.000002550 14 1 -0.000000672 -0.000008720 0.000006010 15 1 0.000003114 0.000000700 -0.000003342 16 8 0.000046733 0.000026390 0.000013077 17 1 -0.000044316 -0.000010265 0.000001428 18 6 0.001570160 -0.000729905 -0.000650530 19 1 -0.000352369 -0.001035001 -0.001064303 20 1 -0.000171252 0.002222384 -0.000476655 21 1 -0.001165728 -0.000386866 0.002272784 22 8 0.000165924 0.000351244 0.000351703 23 8 0.000103085 -0.000261325 -0.000121766 24 1 -0.000019712 -0.000004100 0.000039013 25 7 0.000015528 0.000012869 -0.000002911 26 1 -0.000016377 0.000025154 -0.000021802 27 6 -0.000020097 -0.000010717 0.000006317 28 1 0.000020278 -0.000022323 0.000018001 29 1 0.000022413 0.000008403 -0.000044265 30 1 -0.000005089 -0.000002391 0.000001003 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272784 RMS 0.000449123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07309 0.00014 0.00031 0.00063 0.00083 Eigenvalues --- 0.00099 0.00106 0.00134 0.00155 0.00207 Eigenvalues --- 0.00215 0.00291 0.00419 0.00606 0.00772 Eigenvalues --- 0.00852 0.01153 0.01380 0.01438 0.01738 Eigenvalues --- 0.02358 0.02901 0.03177 0.03385 0.03887 Eigenvalues --- 0.04335 0.04496 0.04760 0.04960 0.05281 Eigenvalues --- 0.05689 0.06477 0.07126 0.07841 0.08152 Eigenvalues --- 0.08288 0.08899 0.09550 0.09576 0.09794 Eigenvalues --- 0.09943 0.10222 0.10453 0.10651 0.11414 Eigenvalues --- 0.11902 0.12697 0.13467 0.14566 0.15365 Eigenvalues --- 0.15724 0.17332 0.17669 0.19263 0.21477 Eigenvalues --- 0.23078 0.23789 0.24287 0.28983 0.32626 Eigenvalues --- 0.39533 0.40738 0.44237 0.53126 0.62305 Eigenvalues --- 0.64477 0.65216 0.72652 0.76476 0.77514 Eigenvalues --- 0.80841 0.82975 0.83708 0.85176 0.86184 Eigenvalues --- 0.87006 0.89723 0.94236 1.05858 1.07614 Eigenvalues --- 1.09984 1.11126 1.16477 1.37464 Eigenvectors required to have negative eigenvalues: X3 Y2 Y1 Y3 Z1 1 0.58941 -0.40683 0.33367 0.30660 -0.29813 Z2 Z3 Y4 Z4 X17 1 0.23565 0.14271 -0.13141 0.10794 -0.09655 RFO step: Lambda0=1.182566545D-10 Lambda=-4.40180324D-05. Linear search not attempted -- option 19 set. B after Tr= 0.000071 0.000821 -0.000284 Rot= 1.000000 -0.000143 -0.000042 -0.000071 Ang= -0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.87186 0.00001 0.00000 -0.00011 0.00017 -2.87169 Y1 -1.58938 -0.00001 0.00000 -0.00090 -0.00043 -1.58981 Z1 -0.17816 -0.00001 0.00000 0.00072 0.00022 -0.17794 X2 -3.24730 0.00000 0.00000 -0.00221 -0.00251 -3.24981 Y2 1.20928 -0.00003 0.00000 0.00198 0.00298 1.21227 Z2 -2.26960 -0.00004 0.00000 0.00492 0.00525 -2.26434 X3 -1.19271 -0.00000 0.00000 -0.00082 -0.00127 -1.19398 Y3 2.42464 -0.00000 0.00000 -0.00159 -0.00031 2.42433 Z3 -2.19975 0.00000 0.00000 0.00415 0.00466 -2.19509 X4 -3.45513 0.00000 0.00000 -0.00538 -0.00571 -3.46084 Y4 0.48536 0.00002 0.00000 0.00486 0.00631 0.49167 Z4 -3.92036 0.00005 0.00000 0.00415 0.00430 -3.91605 X5 -5.60491 -0.00000 0.00000 0.00054 0.00094 -5.60397 Y5 -2.36479 -0.00000 0.00000 -0.00306 -0.00300 -2.36779 Z5 -0.10414 0.00000 0.00000 0.00022 -0.00026 -0.10441 X6 -6.17523 0.00000 0.00000 0.00047 0.00081 -6.17443 Y6 -3.01107 0.00000 0.00000 -0.00088 -0.00037 -3.01145 Z6 -1.97239 0.00000 0.00000 -0.00049 -0.00112 -1.97351 X7 -5.79628 0.00000 0.00000 0.00199 0.00272 -5.79356 Y7 -3.93209 0.00001 0.00000 -0.00496 -0.00531 -3.93740 Z7 1.22859 -0.00001 0.00000 -0.00189 -0.00281 1.22578 X8 -6.82072 0.00001 0.00000 -0.00036 -0.00013 -6.82085 Y8 -0.81438 -0.00001 0.00000 -0.00475 -0.00503 -0.81941 Z8 0.47983 -0.00001 0.00000 0.00270 0.00276 0.48259 X9 4.45379 -0.00017 0.00000 -0.00053 -0.00027 4.45353 Y9 -1.21510 -0.00016 0.00000 0.00596 0.00732 -1.20778 Z9 0.32411 -0.00031 0.00000 -0.00198 -0.00299 0.32112 X10 -1.84768 0.00000 0.00000 -0.00032 0.00001 -1.84767 Y10 -0.59786 0.00001 0.00000 -0.00318 -0.00318 -0.60104 Z10 1.95992 -0.00001 0.00000 0.00175 0.00145 1.96136 X11 0.05185 -0.00001 0.00000 -0.00020 0.00007 0.05192 Y11 -0.23988 -0.00000 0.00000 -0.00342 -0.00312 -0.24301 Z11 1.87233 0.00000 0.00000 0.00298 0.00262 1.87495 X12 -3.27319 -0.00000 0.00000 -0.00017 0.00003 -3.27316 Y12 1.15701 -0.00000 0.00000 -0.00476 -0.00541 1.15161 Z12 3.51059 -0.00000 0.00000 0.00365 0.00397 3.51456 X13 -2.00510 -0.00000 0.00000 -0.00028 -0.00006 -2.00516 Y13 1.92303 -0.00000 0.00000 -0.00713 -0.00801 1.91502 Z13 4.94155 -0.00000 0.00000 0.00498 0.00541 4.94696 X14 -4.05167 -0.00000 0.00000 0.00085 0.00073 -4.05093 Y14 2.72238 -0.00001 0.00000 -0.00306 -0.00350 2.71888 Z14 2.39920 0.00001 0.00000 0.00540 0.00624 2.40543 X15 -4.82474 0.00000 0.00000 -0.00081 -0.00039 -4.82513 Y15 0.20653 0.00000 0.00000 -0.00547 -0.00661 0.19991 Z15 4.48589 -0.00000 0.00000 0.00191 0.00210 4.48798 X16 -1.44824 0.00005 0.00000 0.00064 0.00102 -1.44722 Y16 -3.10284 0.00003 0.00000 0.00212 0.00318 -3.09966 Z16 -1.54094 0.00001 0.00000 -0.00191 -0.00295 -1.54389 X17 0.44593 -0.00004 0.00000 -0.00020 0.00016 0.44609 Y17 -2.79966 -0.00001 0.00000 0.00791 0.00917 -2.79049 Z17 -1.31633 0.00000 0.00000 -0.00658 -0.00770 -1.32403 X18 7.24744 0.00157 0.00000 -0.00289 -0.00251 7.24492 Y18 -1.71958 -0.00073 0.00000 -0.00184 -0.00020 -1.71978 Z18 0.74309 -0.00065 0.00000 0.00135 -0.00004 0.74305 X19 8.01559 -0.00035 0.00000 0.00162 0.00195 8.01754 Y19 -0.48002 -0.00104 0.00000 -0.00320 -0.00186 -0.48189 Z19 2.20109 -0.00106 0.00000 -0.00589 -0.00699 2.19410 X20 7.52359 -0.00017 0.00000 -0.01111 -0.01041 7.51318 Y20 -3.70221 0.00222 0.00000 0.00633 0.00785 -3.69436 Z20 1.26777 -0.00048 0.00000 0.01095 0.00897 1.27674 X21 8.26255 -0.00117 0.00000 -0.00279 -0.00260 8.25995 Y21 -1.40732 -0.00039 0.00000 -0.01599 -0.01370 -1.42102 Z21 -1.03752 0.00227 0.00000 0.00800 0.00661 -1.03092 X22 3.30663 0.00017 0.00000 0.00048 0.00083 3.30746 Y22 -2.67872 0.00035 0.00000 0.01898 0.02061 -2.65811 Z22 -1.14863 0.00035 0.00000 -0.01475 -0.01607 -1.16471 X23 3.46389 0.00010 0.00000 -0.00083 -0.00073 3.46316 Y23 0.64467 -0.00026 0.00000 -0.00199 -0.00109 0.64358 Z23 1.44268 -0.00012 0.00000 0.01019 0.00979 1.45247 X24 1.66707 -0.00002 0.00000 0.00528 0.00450 1.67156 Y24 3.86666 -0.00000 0.00000 -0.01373 -0.01165 3.85501 Z24 -3.57742 0.00004 0.00000 0.00410 0.00477 -3.57265 X25 0.74418 0.00002 0.00000 0.00147 0.00086 0.74504 Y25 3.66312 0.00001 0.00000 -0.00408 -0.00261 3.66050 Z25 -1.90844 -0.00000 0.00000 0.00308 0.00378 -1.90466 X26 1.89951 -0.00002 0.00000 -0.00257 -0.00293 1.89658 Y26 2.62928 0.00003 0.00000 -0.00106 0.00023 2.62951 Z26 -0.70762 -0.00002 0.00000 0.00938 0.00968 -0.69793 X27 0.13888 -0.00002 0.00000 0.00417 0.00331 0.14219 Y27 6.13472 -0.00001 0.00000 0.00215 0.00322 6.13794 Z27 -0.79024 0.00001 0.00000 -0.00956 -0.00811 -0.79835 X28 -1.15514 0.00002 0.00000 0.01015 0.00903 -1.14611 Y28 7.15634 -0.00002 0.00000 -0.00037 0.00087 7.15721 Z28 -2.02532 0.00002 0.00000 -0.01774 -0.01589 -2.04121 X29 -0.79060 0.00002 0.00000 -0.00180 -0.00248 -0.79307 Y29 5.82305 0.00001 0.00000 0.01241 0.01283 5.83588 Z29 1.02127 -0.00004 0.00000 -0.01101 -0.00956 1.01172 X30 1.83558 -0.00001 0.00000 0.00588 0.00488 1.84046 Y30 7.26482 -0.00000 0.00000 -0.00038 0.00085 7.26566 Z30 -0.48403 0.00000 0.00000 -0.00973 -0.00809 -0.49212 Item Value Threshold Converged? Maximum Force 0.002273 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.020606 0.001800 NO RMS Displacement 0.005914 0.001200 NO Predicted change in Energy=-2.209348D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519631 -0.841292 -0.094160 2 8 0 -1.719724 0.641503 -1.198238 3 1 0 -0.631829 1.282902 -1.161590 4 1 0 -1.831400 0.260180 -2.072287 5 6 0 -2.965493 -1.252982 -0.055249 6 1 0 -3.267366 -1.593589 -1.044335 7 1 0 -3.065818 -2.083583 0.648657 8 1 0 -3.609438 -0.433614 0.255373 9 6 0 2.356706 -0.639130 0.169928 10 7 0 -0.977745 -0.318059 1.037909 11 1 0 0.027473 -0.128593 0.992179 12 6 0 -1.732082 0.609403 1.859825 13 1 0 -1.061086 1.013385 2.617817 14 1 0 -2.143662 1.438767 1.272900 15 1 0 -2.553348 0.105790 2.374938 16 8 0 -0.765836 -1.640268 -0.816991 17 1 0 0.236060 -1.476664 -0.700646 18 6 0 3.833847 -0.910068 0.393205 19 1 0 4.242700 -0.255005 1.161067 20 1 0 3.975806 -1.954969 0.675623 21 1 0 4.370977 -0.751970 -0.545539 22 8 0 1.750231 -1.406611 -0.616336 23 8 0 1.832626 0.340567 0.768613 24 1 0 0.884554 2.039981 -1.890563 25 7 0 0.394259 1.937056 -1.007903 26 1 0 1.003625 1.391477 -0.369329 27 6 0 0.075243 3.248057 -0.422469 28 1 0 -0.606497 3.787432 -1.080163 29 1 0 -0.419676 3.088213 0.535378 30 1 0 0.973930 3.844823 -0.260419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.859490 0.000000 3 H 2.537675 1.263429 0.000000 4 H 2.285481 0.960125 1.820522 0.000000 5 C 1.503834 2.539180 3.619487 2.764827 0.000000 6 H 2.126819 2.722961 3.903076 2.560301 1.088776 7 H 2.117961 3.556555 4.531503 3.797439 1.093365 8 H 2.157699 2.615316 3.717575 3.010111 1.087436 9 C 3.890579 4.486556 3.794534 4.834926 5.362212 10 N 1.359778 2.543943 2.742359 3.276646 2.453613 11 H 2.020298 2.905800 2.658141 3.605205 3.364402 12 C 2.442889 3.058256 3.285286 3.948838 2.942327 13 H 3.317365 3.890292 3.813242 4.812252 3.988542 14 H 2.730739 2.630946 2.869961 3.560457 3.112057 15 H 2.839363 3.708032 4.193431 4.508088 2.814593 16 O 1.314936 2.502345 2.946460 2.514537 2.359816 17 H 1.963154 2.925631 2.929317 3.028599 3.273608 18 C 5.376057 5.981824 5.212366 6.288334 6.822736 19 H 5.926532 6.474607 5.614349 6.900338 7.377901 20 H 5.659742 6.533918 5.923635 6.795699 7.014883 21 H 5.908552 6.282072 5.435834 6.467216 7.369884 22 O 3.359204 4.071114 3.633867 4.210233 4.751471 23 O 3.657704 4.071641 3.269131 4.637053 5.122508 24 H 4.160397 3.036004 1.844990 3.252249 5.388399 25 N 3.495299 2.486686 1.226537 2.983016 4.729886 26 H 3.380502 2.943838 1.820487 3.495320 4.779718 27 C 4.401612 3.258504 2.215420 3.909552 5.444289 28 H 4.819865 3.339175 2.505982 3.863445 5.658718 29 H 4.128829 3.268323 2.486736 4.097640 5.067149 30 H 5.310853 4.289118 3.154998 4.899225 6.445833 6 7 8 9 10 6 H 0.000000 7 H 1.773962 0.000000 8 H 1.775330 1.781178 0.000000 9 C 5.832291 5.631997 5.970294 0.000000 10 N 3.347400 2.761999 2.748004 3.460498 0.000000 11 H 4.141204 3.675383 3.723311 2.522315 1.023940 12 C 3.955303 3.240055 2.680787 4.597040 1.450777 13 H 5.007529 4.181836 3.764179 4.517108 2.067800 14 H 3.978376 3.694185 2.586440 5.078141 2.121561 15 H 3.884475 2.834789 2.428752 5.433748 2.109460 16 O 2.512273 2.763073 3.269871 3.424406 2.287750 17 H 3.522185 3.618199 4.097533 2.440595 2.416250 18 C 7.277428 7.003411 7.459792 1.518290 4.890556 19 H 7.940824 7.551204 7.906216 2.164920 5.222278 20 H 7.453348 7.042850 7.747713 2.146775 5.229569 21 H 7.700741 7.648870 8.026820 2.140540 5.595035 22 O 5.039288 5.025219 5.516580 1.255009 3.370953 23 O 5.747840 5.466777 5.520764 1.262097 2.899051 24 H 5.581879 6.249549 5.560547 3.686529 4.195767 25 N 5.086676 5.557145 4.821362 3.446044 3.339653 26 H 5.254295 5.447266 5.000156 2.498999 2.971306 27 C 5.916189 6.280124 5.252718 4.546013 3.994831 28 H 6.003074 6.595900 5.349630 5.471540 4.634556 29 H 5.702991 5.810540 4.759858 4.662075 3.488075 30 H 6.941141 7.231319 6.291130 4.712017 4.777476 11 12 13 14 15 11 H 0.000000 12 C 2.096063 0.000000 13 H 2.265342 1.089949 0.000000 14 H 2.692443 1.096232 1.778123 0.000000 15 H 2.937278 1.092450 1.763396 1.777402 0.000000 16 O 2.487489 3.627671 4.350512 3.968187 4.053682 17 H 2.174042 3.844641 4.346852 4.249435 4.443442 18 C 3.931661 5.953094 5.710424 6.482400 6.764281 19 H 4.220502 6.077292 5.644561 6.608100 6.913026 20 H 4.361787 6.368541 6.160643 7.022967 7.054378 21 H 4.649645 6.699734 6.529212 7.109611 7.563810 22 O 2.681146 4.724636 4.921344 5.179555 5.454894 23 O 1.878475 3.737668 3.499401 4.155865 4.676770 24 H 3.707763 4.791529 5.016463 4.420300 5.809886 25 N 2.898579 3.808917 4.014603 3.448390 4.846188 26 H 2.262120 3.614534 3.650894 3.550291 4.672906 27 C 3.661322 3.929094 3.940601 3.327363 4.960728 28 H 4.475687 4.473292 4.645109 3.662787 5.411325 29 H 3.279703 3.101784 3.008798 2.497346 4.102607 30 H 4.272331 4.720792 4.521346 4.226056 5.776432 16 17 18 19 20 16 O 0.000000 17 H 1.021811 0.000000 18 C 4.811949 3.802843 0.000000 19 H 5.560314 4.583840 1.088982 0.000000 20 H 4.980974 4.013551 1.091664 1.787950 0.000000 21 H 5.220116 4.200807 1.093043 1.782114 1.759148 22 O 2.534848 1.518134 2.367949 3.270742 2.631166 23 O 3.631784 2.830207 2.389541 2.513400 3.141870 24 H 4.173797 3.768719 4.755704 5.084933 5.665755 25 N 3.765569 3.431168 4.679742 4.931537 5.550639 26 H 3.538767 2.987500 3.726759 3.942667 4.596139 27 C 4.975820 4.735634 5.664136 5.669808 6.594822 28 H 5.436412 5.344590 6.629780 6.699187 7.553506 29 H 4.930240 4.774499 5.839429 5.771164 6.691309 30 H 5.781244 5.390406 5.587070 5.432685 6.597350 21 22 23 24 25 21 H 0.000000 22 O 2.702198 0.000000 23 O 3.060042 2.231031 0.000000 24 H 4.664679 3.775189 3.295159 0.000000 25 N 4.822751 3.629338 2.788133 1.014925 0.000000 26 H 3.995557 2.906498 1.756863 1.657977 1.037670 27 C 5.871005 4.950667 3.600080 2.066333 1.470792 28 H 6.757754 5.722533 4.609574 2.435891 2.104905 29 H 6.234240 5.122342 3.560453 2.947032 2.090304 30 H 5.722913 5.320421 3.751810 2.433683 2.129396 26 27 28 29 30 26 H 0.000000 27 C 2.076441 0.000000 28 H 2.972941 1.090071 0.000000 29 H 2.392319 1.089938 1.770249 0.000000 30 H 2.455942 1.090884 1.781297 1.774229 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468914 -0.996371 -0.129002 2 8 0 -1.792287 0.554458 -1.102689 3 1 0 -0.751651 1.266750 -1.025448 4 1 0 -1.892447 0.239640 -2.004187 5 6 0 -2.881365 -1.512158 -0.107478 6 1 0 -3.176130 -1.790594 -1.117933 7 1 0 -2.910554 -2.403110 0.525610 8 1 0 -3.575640 -0.769382 0.278247 9 6 0 2.387735 -0.540166 0.104950 10 7 0 -0.945049 -0.531059 1.036350 11 1 0 0.043405 -0.267099 0.994679 12 6 0 -1.747914 0.269035 1.941896 13 1 0 -1.093563 0.655941 2.722995 14 1 0 -2.227116 1.112503 1.431356 15 1 0 -2.522478 -0.332821 2.422799 16 8 0 -0.673850 -1.676972 -0.925061 17 1 0 0.315992 -1.452345 -0.807360 18 6 0 3.883999 -0.722345 0.287190 19 1 0 4.259436 -0.105412 1.102250 20 1 0 4.104005 -1.774177 0.479487 21 1 0 4.391900 -0.449249 -0.641356 22 8 0 1.822764 -1.281447 -0.735500 23 8 0 1.806879 0.346750 0.789695 24 1 0 0.694591 2.187907 -1.706507 25 7 0 0.228529 1.977635 -0.829784 26 1 0 0.885982 1.426124 -0.246389 27 6 0 -0.171310 3.209624 -0.132962 28 1 0 -0.900851 3.751375 -0.735066 29 1 0 -0.636648 2.936232 0.813972 30 1 0 0.685983 3.853667 0.067749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9595618 0.5956071 0.4728407 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.5394749589 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 836.5183775761 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= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000762 0.000035 0.000700 Ang= -0.12 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-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= 13867500. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 2135. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 2144 1531. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 2135. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2141 1553. Error on total polarization charges = 0.00565 SCF Done: E(RwB97XD) = -649.903009802 A.U. after 14 cycles NFock= 14 Conv=0.46D-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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.70D+01 1.57D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 3.88D+00 3.57D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 7.61D-02 2.96D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.72D-04 2.66D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.02D-06 1.59D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.49D-08 1.10D-05. 81 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.58D-11 9.99D-07. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.55D-13 5.26D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.71D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 640 with 93 vectors. Isotropic polarizability for W= 0.000000 119.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24822 -19.21497 -19.19022 -19.19008 -14.46927 Alpha occ. eigenvalues -- -14.43339 -10.42498 -10.37595 -10.32467 -10.31003 Alpha occ. eigenvalues -- -10.28113 -10.26226 -1.17445 -1.14114 -1.07191 Alpha occ. eigenvalues -- -1.04766 -1.03124 -1.02045 -0.85209 -0.81270 Alpha occ. eigenvalues -- -0.79741 -0.79324 -0.69507 -0.65433 -0.63576 Alpha occ. eigenvalues -- -0.62341 -0.59501 -0.57804 -0.57429 -0.55758 Alpha occ. eigenvalues -- -0.52904 -0.52383 -0.52159 -0.51756 -0.51175 Alpha occ. eigenvalues -- -0.50645 -0.48591 -0.48297 -0.48048 -0.46815 Alpha occ. eigenvalues -- -0.46595 -0.46301 -0.44366 -0.43248 -0.37036 Alpha occ. eigenvalues -- -0.36438 -0.34624 -0.33854 -0.33053 -0.32449 Alpha virt. eigenvalues -- 0.10220 0.11552 0.11939 0.13387 0.13879 Alpha virt. eigenvalues -- 0.15111 0.16719 0.17167 0.17891 0.18608 Alpha virt. eigenvalues -- 0.19744 0.20739 0.20796 0.21339 0.22076 Alpha virt. eigenvalues -- 0.23224 0.23953 0.24532 0.26303 0.27342 Alpha virt. eigenvalues -- 0.29135 0.30682 0.31467 0.33968 0.35516 Alpha virt. eigenvalues -- 0.36633 0.37758 0.38226 0.38976 0.40140 Alpha virt. eigenvalues -- 0.40994 0.41230 0.41617 0.42145 0.43765 Alpha virt. eigenvalues -- 0.45436 0.46663 0.48095 0.48710 0.51105 Alpha virt. eigenvalues -- 0.51580 0.52165 0.54581 0.55849 0.57127 Alpha virt. eigenvalues -- 0.58371 0.59696 0.60601 0.62305 0.62561 Alpha virt. eigenvalues -- 0.63469 0.64789 0.65668 0.66253 0.66973 Alpha virt. eigenvalues -- 0.67295 0.67826 0.67914 0.68652 0.69424 Alpha virt. eigenvalues -- 0.69886 0.71086 0.72162 0.75349 0.75872 Alpha virt. eigenvalues -- 0.77686 0.78187 0.80079 0.83630 0.84507 Alpha virt. eigenvalues -- 0.86662 0.87573 0.87851 0.89791 0.92230 Alpha virt. eigenvalues -- 0.93872 0.95292 0.97815 1.00995 1.02195 Alpha virt. eigenvalues -- 1.04433 1.06762 1.07918 1.11373 1.12367 Alpha virt. eigenvalues -- 1.13747 1.15460 1.17890 1.21250 1.21385 Alpha virt. eigenvalues -- 1.23533 1.24798 1.26939 1.29834 1.31397 Alpha virt. eigenvalues -- 1.33218 1.33779 1.39239 1.39909 1.43494 Alpha virt. eigenvalues -- 1.44288 1.45861 1.47983 1.50008 1.50971 Alpha virt. eigenvalues -- 1.51378 1.52382 1.53257 1.54252 1.54890 Alpha virt. eigenvalues -- 1.55231 1.57152 1.57449 1.58479 1.59543 Alpha virt. eigenvalues -- 1.59889 1.60259 1.60456 1.61579 1.63041 Alpha virt. eigenvalues -- 1.63240 1.65136 1.66167 1.66506 1.67377 Alpha virt. eigenvalues -- 1.69437 1.71735 1.73274 1.74308 1.76361 Alpha virt. eigenvalues -- 1.77760 1.79617 1.81914 1.82071 1.84705 Alpha virt. eigenvalues -- 1.87014 1.87723 1.89593 1.91759 1.91978 Alpha virt. eigenvalues -- 1.92836 1.93755 1.94486 1.96159 1.98079 Alpha virt. eigenvalues -- 2.00656 2.01284 2.01974 2.05528 2.08482 Alpha virt. eigenvalues -- 2.09807 2.13465 2.15237 2.15946 2.17909 Alpha virt. eigenvalues -- 2.19606 2.22110 2.23182 2.24556 2.25830 Alpha virt. eigenvalues -- 2.27241 2.30047 2.34032 2.38846 2.40610 Alpha virt. eigenvalues -- 2.41996 2.44619 2.45603 2.47409 2.48061 Alpha virt. eigenvalues -- 2.49020 2.49987 2.51359 2.53512 2.53833 Alpha virt. eigenvalues -- 2.54221 2.55418 2.55839 2.56892 2.59606 Alpha virt. eigenvalues -- 2.60367 2.61597 2.63667 2.63911 2.65063 Alpha virt. eigenvalues -- 2.65256 2.66385 2.67901 2.68823 2.71583 Alpha virt. eigenvalues -- 2.73316 2.73945 2.76607 2.79361 2.79976 Alpha virt. eigenvalues -- 2.82241 2.84546 2.85439 2.88209 2.91065 Alpha virt. eigenvalues -- 2.93048 2.96054 2.97069 2.99895 3.01069 Alpha virt. eigenvalues -- 3.02952 3.04291 3.07064 3.11225 3.14979 Alpha virt. eigenvalues -- 3.16204 3.17252 3.19228 3.21942 3.24624 Alpha virt. eigenvalues -- 3.26725 3.27417 3.29508 3.35425 3.39645 Alpha virt. eigenvalues -- 3.40000 3.42396 3.44584 3.48251 3.49599 Alpha virt. eigenvalues -- 3.57186 3.62606 3.65706 3.73265 3.74525 Alpha virt. eigenvalues -- 3.84211 3.87543 3.88386 3.89177 3.89349 Alpha virt. eigenvalues -- 3.90077 3.90665 3.95655 3.96294 3.99276 Alpha virt. eigenvalues -- 4.02512 4.10749 4.15323 4.24610 4.28552 Alpha virt. eigenvalues -- 4.64282 4.81095 4.90912 4.95687 4.98340 Alpha virt. eigenvalues -- 5.02805 5.05652 5.11874 5.14969 5.19331 Alpha virt. eigenvalues -- 5.26485 5.46105 5.49942 5.68851 5.77810 Alpha virt. eigenvalues -- 5.93855 5.99954 23.84985 23.93388 23.99697 Alpha virt. eigenvalues -- 24.02916 24.06679 24.07080 35.66868 35.73612 Alpha virt. eigenvalues -- 50.05511 50.08474 50.11580 50.16474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.704630 0.089922 -0.008681 -0.011204 0.342671 -0.023646 2 O 0.089922 8.277129 0.169747 0.295355 -0.039748 0.000112 3 H -0.008681 0.169747 0.349416 -0.013353 0.002796 -0.000227 4 H -0.011204 0.295355 -0.013353 0.442990 -0.002438 0.001114 5 C 0.342671 -0.039748 0.002796 -0.002438 4.916598 0.394966 6 H -0.023646 0.000112 -0.000227 0.001114 0.394966 0.519341 7 H -0.040776 0.004820 -0.000330 -0.000201 0.395572 -0.016027 8 H -0.022566 0.001686 -0.000083 -0.000186 0.397912 -0.019895 9 C 0.004226 -0.000338 0.000948 -0.000027 0.000082 -0.000003 10 N 0.384739 -0.053003 0.000703 0.004368 -0.072517 0.005535 11 H -0.031850 0.003547 0.000535 -0.000423 0.004082 -0.000118 12 C -0.057400 -0.003924 -0.000504 0.000107 -0.005420 0.000103 13 H 0.006050 -0.000096 -0.000101 0.000025 0.000088 0.000006 14 H -0.013006 0.015138 -0.001990 -0.000650 -0.003547 0.000190 15 H -0.005783 -0.000754 0.000131 0.000008 0.003942 -0.000047 16 O 0.385069 -0.050631 0.004664 0.007457 -0.057786 0.003292 17 H -0.035287 0.005296 0.000764 0.000058 0.002319 0.000208 18 C 0.000093 -0.000002 0.000037 -0.000000 0.000001 0.000000 19 H -0.000008 0.000000 -0.000006 0.000000 -0.000000 -0.000000 20 H -0.000007 -0.000000 -0.000002 0.000000 -0.000000 -0.000000 21 H -0.000007 0.000000 0.000001 -0.000000 -0.000000 -0.000000 22 O 0.002015 -0.000075 0.000575 -0.000051 0.000010 0.000012 23 O 0.001206 -0.000029 -0.000455 -0.000020 0.000006 0.000004 24 H -0.000047 0.002782 -0.007131 -0.000204 -0.000006 -0.000000 25 N 0.001074 -0.113544 0.193476 0.007761 0.000034 0.000028 26 H 0.002103 0.001199 -0.010614 0.000191 0.000025 -0.000007 27 C 0.000032 0.006391 -0.022182 -0.000406 -0.000011 -0.000001 28 H 0.000016 0.002008 -0.004440 0.000128 0.000004 -0.000001 29 H 0.000178 0.000144 -0.003232 -0.000016 -0.000005 -0.000001 30 H -0.000022 -0.000199 0.003465 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040776 -0.022566 0.004226 0.384739 -0.031850 -0.057400 2 O 0.004820 0.001686 -0.000338 -0.053003 0.003547 -0.003924 3 H -0.000330 -0.000083 0.000948 0.000703 0.000535 -0.000504 4 H -0.000201 -0.000186 -0.000027 0.004368 -0.000423 0.000107 5 C 0.395572 0.397912 0.000082 -0.072517 0.004082 -0.005420 6 H -0.016027 -0.019895 -0.000003 0.005535 -0.000118 0.000103 7 H 0.530696 -0.021072 -0.000002 0.002346 0.000024 -0.000808 8 H -0.021072 0.524384 0.000001 -0.003219 -0.000244 0.001698 9 C -0.000002 0.000001 4.536763 -0.001305 -0.007391 0.000351 10 N 0.002346 -0.003219 -0.001305 6.663255 0.342601 0.296755 11 H 0.000024 -0.000244 -0.007391 0.342601 0.420856 -0.032492 12 C -0.000808 0.001698 0.000351 0.296755 -0.032492 4.813001 13 H -0.000080 0.000494 0.000024 -0.020074 -0.010998 0.405789 14 H 0.000678 -0.000333 0.000013 -0.046039 0.003536 0.405081 15 H -0.000252 -0.001889 -0.000013 -0.035407 0.002858 0.413467 16 O 0.000682 0.003530 0.001564 -0.059126 -0.003525 0.003053 17 H -0.000289 -0.000170 -0.014858 0.000109 0.005537 -0.000468 18 C -0.000000 0.000000 0.326676 -0.000303 0.002774 0.000004 19 H -0.000000 -0.000000 -0.035418 0.000027 -0.000068 -0.000002 20 H 0.000000 -0.000000 -0.028720 0.000050 -0.000541 0.000001 21 H -0.000000 -0.000000 -0.023825 0.000002 0.000029 -0.000000 22 O 0.000009 0.000011 0.485228 0.000441 -0.001340 0.000043 23 O -0.000001 0.000002 0.458478 -0.027807 0.066292 -0.000407 24 H -0.000001 -0.000001 0.000550 -0.000001 0.000142 0.000008 25 N 0.000035 0.000003 0.001696 -0.000185 -0.000276 0.000337 26 H -0.000004 -0.000004 -0.013498 0.001976 -0.002781 -0.000375 27 C -0.000001 0.000018 0.000236 -0.000407 -0.000244 -0.000559 28 H -0.000001 0.000010 -0.000022 0.000075 -0.000065 -0.000078 29 H -0.000002 -0.000023 -0.000015 0.000439 0.000154 0.001271 30 H 0.000000 0.000001 0.000046 -0.000008 -0.000049 0.000019 13 14 15 16 17 18 1 C 0.006050 -0.013006 -0.005783 0.385069 -0.035287 0.000093 2 O -0.000096 0.015138 -0.000754 -0.050631 0.005296 -0.000002 3 H -0.000101 -0.001990 0.000131 0.004664 0.000764 0.000037 4 H 0.000025 -0.000650 0.000008 0.007457 0.000058 -0.000000 5 C 0.000088 -0.003547 0.003942 -0.057786 0.002319 0.000001 6 H 0.000006 0.000190 -0.000047 0.003292 0.000208 0.000000 7 H -0.000080 0.000678 -0.000252 0.000682 -0.000289 -0.000000 8 H 0.000494 -0.000333 -0.001889 0.003530 -0.000170 0.000000 9 C 0.000024 0.000013 -0.000013 0.001564 -0.014858 0.326676 10 N -0.020074 -0.046039 -0.035407 -0.059126 0.000109 -0.000303 11 H -0.010998 0.003536 0.002858 -0.003525 0.005537 0.002774 12 C 0.405789 0.405081 0.413467 0.003053 -0.000468 0.000004 13 H 0.525710 -0.026977 -0.021217 -0.000172 0.000012 -0.000000 14 H -0.026977 0.580600 -0.039831 0.000115 0.000058 -0.000001 15 H -0.021217 -0.039831 0.545293 0.000003 -0.000061 -0.000001 16 O -0.000172 0.000115 0.000003 7.877527 0.297746 -0.000130 17 H 0.000012 0.000058 -0.000061 0.297746 0.333738 0.002309 18 C -0.000000 -0.000001 -0.000001 -0.000130 0.002309 5.008818 19 H 0.000002 0.000000 0.000000 0.000013 -0.000222 0.383429 20 H -0.000002 0.000000 0.000000 0.000012 0.000020 0.390700 21 H 0.000000 -0.000000 0.000000 0.000007 -0.000043 0.389110 22 O 0.000013 -0.000011 -0.000001 -0.045357 0.104137 -0.090664 23 O 0.001128 -0.000174 -0.000082 -0.000178 0.001585 -0.085083 24 H 0.000000 -0.000038 0.000001 -0.000080 0.000128 0.000016 25 N 0.000014 0.000564 0.000002 -0.000486 -0.000066 -0.000377 26 H 0.000061 -0.000654 0.000068 -0.000287 0.000822 0.001531 27 C 0.000046 0.000877 0.000034 0.000011 -0.000035 0.000020 28 H 0.000008 0.000029 -0.000002 0.000006 -0.000011 -0.000001 29 H 0.000535 -0.000818 0.000131 -0.000014 0.000026 0.000008 30 H -0.000011 0.000164 -0.000004 0.000001 -0.000010 -0.000006 19 20 21 22 23 24 1 C -0.000008 -0.000007 -0.000007 0.002015 0.001206 -0.000047 2 O 0.000000 -0.000000 0.000000 -0.000075 -0.000029 0.002782 3 H -0.000006 -0.000002 0.000001 0.000575 -0.000455 -0.007131 4 H 0.000000 0.000000 -0.000000 -0.000051 -0.000020 -0.000204 5 C -0.000000 -0.000000 -0.000000 0.000010 0.000006 -0.000006 6 H -0.000000 -0.000000 -0.000000 0.000012 0.000004 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000011 0.000002 -0.000001 9 C -0.035418 -0.028720 -0.023825 0.485228 0.458478 0.000550 10 N 0.000027 0.000050 0.000002 0.000441 -0.027807 -0.000001 11 H -0.000068 -0.000541 0.000029 -0.001340 0.066292 0.000142 12 C -0.000002 0.000001 -0.000000 0.000043 -0.000407 0.000008 13 H 0.000002 -0.000002 0.000000 0.000013 0.001128 0.000000 14 H 0.000000 0.000000 -0.000000 -0.000011 -0.000174 -0.000038 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000082 0.000001 16 O 0.000013 0.000012 0.000007 -0.045357 -0.000178 -0.000080 17 H -0.000222 0.000020 -0.000043 0.104137 0.001585 0.000128 18 C 0.383429 0.390700 0.389110 -0.090664 -0.085083 0.000016 19 H 0.549360 -0.019157 -0.019100 0.005109 0.012024 -0.000013 20 H -0.019157 0.534366 -0.019332 0.005213 0.002371 -0.000002 21 H -0.019100 -0.019332 0.538883 0.002978 0.001024 0.000009 22 O 0.005109 0.005213 0.002978 8.138311 -0.097760 0.000199 23 O 0.012024 0.002371 0.001024 -0.097760 8.166727 0.000007 24 H -0.000013 -0.000002 0.000009 0.000199 0.000007 0.437351 25 N 0.000011 -0.000005 0.000122 0.000893 -0.036045 0.360750 26 H 0.000114 0.000123 -0.000791 0.000459 0.072901 -0.018358 27 C -0.000002 -0.000001 -0.000002 0.000013 0.001068 -0.029156 28 H 0.000000 -0.000000 0.000000 -0.000001 -0.000057 -0.004798 29 H -0.000002 -0.000000 -0.000001 -0.000005 0.000593 0.006797 30 H 0.000007 0.000000 -0.000000 -0.000002 0.000271 -0.005294 25 26 27 28 29 30 1 C 0.001074 0.002103 0.000032 0.000016 0.000178 -0.000022 2 O -0.113544 0.001199 0.006391 0.002008 0.000144 -0.000199 3 H 0.193476 -0.010614 -0.022182 -0.004440 -0.003232 0.003465 4 H 0.007761 0.000191 -0.000406 0.000128 -0.000016 -0.000000 5 C 0.000034 0.000025 -0.000011 0.000004 -0.000005 0.000000 6 H 0.000028 -0.000007 -0.000001 -0.000001 -0.000001 0.000000 7 H 0.000035 -0.000004 -0.000001 -0.000001 -0.000002 0.000000 8 H 0.000003 -0.000004 0.000018 0.000010 -0.000023 0.000001 9 C 0.001696 -0.013498 0.000236 -0.000022 -0.000015 0.000046 10 N -0.000185 0.001976 -0.000407 0.000075 0.000439 -0.000008 11 H -0.000276 -0.002781 -0.000244 -0.000065 0.000154 -0.000049 12 C 0.000337 -0.000375 -0.000559 -0.000078 0.001271 0.000019 13 H 0.000014 0.000061 0.000046 0.000008 0.000535 -0.000011 14 H 0.000564 -0.000654 0.000877 0.000029 -0.000818 0.000164 15 H 0.000002 0.000068 0.000034 -0.000002 0.000131 -0.000004 16 O -0.000486 -0.000287 0.000011 0.000006 -0.000014 0.000001 17 H -0.000066 0.000822 -0.000035 -0.000011 0.000026 -0.000010 18 C -0.000377 0.001531 0.000020 -0.000001 0.000008 -0.000006 19 H 0.000011 0.000114 -0.000002 0.000000 -0.000002 0.000007 20 H -0.000005 0.000123 -0.000001 -0.000000 -0.000000 0.000000 21 H 0.000122 -0.000791 -0.000002 0.000000 -0.000001 -0.000000 22 O 0.000893 0.000459 0.000013 -0.000001 -0.000005 -0.000002 23 O -0.036045 0.072901 0.001068 -0.000057 0.000593 0.000271 24 H 0.360750 -0.018358 -0.029156 -0.004798 0.006797 -0.005294 25 N 6.564189 0.315840 0.267283 -0.027721 -0.030282 -0.024552 26 H 0.315840 0.410760 -0.032200 0.006747 -0.005554 -0.005948 27 C 0.267283 -0.032200 4.811548 0.410129 0.408751 0.411701 28 H -0.027721 0.006747 0.410129 0.522661 -0.022939 -0.025084 29 H -0.030282 -0.005554 0.408751 -0.022939 0.519054 -0.025034 30 H -0.024552 -0.005948 0.411701 -0.025084 -0.025034 0.526140 Mulliken charges: 1 1 C 0.326264 2 O -0.612933 3 H 0.346072 4 H 0.269615 5 C -0.279630 6 H 0.135061 7 H 0.144985 8 H 0.139934 9 C 0.308555 10 N -0.384021 11 H 0.239438 12 C -0.238650 13 H 0.139721 14 H 0.127026 15 H 0.139406 16 O -0.366978 17 H 0.296650 18 C -0.328960 19 H 0.123900 20 H 0.134912 21 H 0.130936 22 O -0.510403 23 O -0.537593 24 H 0.256392 25 N -0.480572 26 H 0.276156 27 C -0.232952 28 H 0.143401 29 H 0.149862 30 H 0.144406 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.326264 2 O -0.343318 5 C 0.140350 9 C 0.308555 10 N -0.144583 12 C 0.167503 16 O -0.070328 18 C 0.060788 22 O -0.510403 23 O -0.537593 25 N 0.398048 27 C 0.204718 APT charges: 1 1 C 1.723378 2 O -1.259048 3 H 0.807974 4 H 0.244537 5 C -0.075564 6 H 0.026112 7 H 0.002347 8 H 0.025705 9 C 1.410640 10 N -0.952461 11 H 0.387586 12 C 0.373750 13 H 0.013657 14 H -0.034048 15 H -0.024776 16 O -1.135224 17 H 0.765690 18 C -0.096675 19 H -0.006136 20 H 0.007317 21 H 0.007554 22 O -1.165835 23 O -1.226010 24 H 0.182404 25 N -0.726017 26 H 0.425460 27 C 0.299802 28 H -0.000329 29 H 0.014688 30 H -0.016479 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723378 2 O -1.014511 5 C -0.021400 9 C 1.410640 10 N -0.564874 12 C 0.328584 16 O -0.369533 18 C -0.087940 22 O -1.165835 23 O -1.226010 25 N 0.689820 27 C 0.297682 Electronic spatial extent (au): = 2691.8633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7935 Y= 5.2855 Z= -0.6651 Tot= 6.0152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.2276 YY= -68.9505 ZZ= -70.7031 XY= 4.8285 XZ= -2.7112 YZ= -6.9337 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2672 YY= 2.0099 ZZ= 0.2573 XY= 4.8285 XZ= -2.7112 YZ= -6.9337 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6343 YYY= 44.5991 ZZZ= -19.2345 XYY= -2.8106 XXY= -9.5843 XXZ= -1.9073 XZZ= -12.9345 YZZ= 13.1773 YYZ= -3.9907 XYZ= -10.7925 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1888.5495 YYYY= -966.5713 ZZZZ= -426.0662 XXXY= 23.0152 XXXZ= -3.0390 YYYX= 9.4631 YYYZ= -36.5088 ZZZX= 13.1384 ZZZY= -13.1682 XXYY= -493.9399 XXZZ= -386.8186 YYZZ= -248.4810 XXYZ= -12.8371 YYXZ= 1.4440 ZZXY= 7.0037 N-N= 8.365183775761D+02 E-N=-3.197396856472D+03 KE= 6.476726267573D+02 Exact polarizability: 129.772 1.742 117.196 1.355 5.056 110.344 Approx polarizability: 110.419 -0.221 109.117 2.083 7.883 109.291 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000716 -0.000000003 -0.000002526 2 8 0.000000535 -0.000002405 -0.000002763 3 1 0.000000024 -0.000000970 0.000002398 4 1 0.000000960 0.000001510 0.000002338 5 6 0.000000289 -0.000001564 -0.000001984 6 1 0.000000395 -0.000000632 -0.000000223 7 1 0.000000636 -0.000000163 -0.000001338 8 1 -0.000000120 -0.000001627 -0.000001610 9 6 -0.000020787 -0.000004842 -0.000010371 10 7 0.000000792 0.000000879 -0.000002354 11 1 -0.000000283 0.000000222 -0.000000732 12 6 -0.000001549 -0.000001111 -0.000001422 13 1 -0.000001163 -0.000001067 -0.000000154 14 1 0.000000338 -0.000000943 0.000000510 15 1 -0.000000075 -0.000000690 -0.000000283 16 8 0.000006632 0.000002149 -0.000000320 17 1 -0.000004039 -0.000000973 -0.000000495 18 6 -0.000017136 0.000011445 0.000000869 19 1 0.000005918 0.000005413 0.000000776 20 1 -0.000007363 -0.000002780 0.000015152 21 1 0.000010605 -0.000012566 -0.000013327 22 8 0.000020424 0.000039826 0.000031182 23 8 0.000007376 -0.000030458 -0.000016056 24 1 -0.000005296 -0.000000881 0.000011992 25 7 0.000005634 0.000007888 -0.000003640 26 1 -0.000004228 0.000005742 -0.000002959 27 6 -0.000006322 -0.000004248 0.000001560 28 1 0.000005370 -0.000006403 0.000004390 29 1 0.000002709 -0.000000073 -0.000009373 30 1 -0.000000988 -0.000000675 0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039826 RMS 0.000008647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07312 -0.00006 0.00013 0.00026 0.00055 Eigenvalues --- 0.00082 0.00097 0.00134 0.00155 0.00206 Eigenvalues --- 0.00219 0.00289 0.00417 0.00586 0.00770 Eigenvalues --- 0.00850 0.01147 0.01368 0.01435 0.01731 Eigenvalues --- 0.02352 0.02895 0.03168 0.03380 0.03840 Eigenvalues --- 0.04303 0.04489 0.04748 0.04936 0.05280 Eigenvalues --- 0.05686 0.06476 0.07129 0.07839 0.08149 Eigenvalues --- 0.08284 0.08880 0.09526 0.09552 0.09796 Eigenvalues --- 0.09942 0.10214 0.10423 0.10646 0.11413 Eigenvalues --- 0.11904 0.12696 0.13465 0.14568 0.15364 Eigenvalues --- 0.15732 0.17343 0.17669 0.19266 0.21480 Eigenvalues --- 0.23136 0.23790 0.24296 0.28990 0.32671 Eigenvalues --- 0.39734 0.40748 0.44255 0.53149 0.62340 Eigenvalues --- 0.64614 0.65628 0.72711 0.76935 0.78209 Eigenvalues --- 0.81135 0.83152 0.83998 0.85642 0.86212 Eigenvalues --- 0.87077 0.89752 0.94247 1.05879 1.07635 Eigenvalues --- 1.10023 1.11273 1.16508 1.37692 Eigenvectors required to have negative eigenvalues: X3 Y2 Y1 Y3 Z1 1 0.59058 -0.40662 0.33380 0.30621 -0.29728 Z2 Z3 Y4 Z4 X17 1 0.23480 0.14205 -0.13142 0.10789 -0.09620 RFO step: Lambda0=4.559200240D-12 Lambda=-6.39698512D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.100 B after Tr= 0.000731 0.002400 -0.001910 Rot= 1.000000 -0.000528 -0.000101 -0.000233 Ang= -0.07 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.87169 0.00000 0.00000 0.00227 0.00371 -2.86798 Y1 -1.58981 -0.00000 0.00000 -0.00137 -0.00012 -1.58993 Z1 -0.17794 -0.00000 0.00000 -0.00157 -0.00458 -0.18252 X2 -3.24981 0.00000 0.00000 -0.00345 -0.00374 -3.25355 Y2 1.21227 -0.00000 0.00000 0.00282 0.00609 1.21836 Z2 -2.26434 -0.00000 0.00000 0.00485 0.00488 -2.25946 X3 -1.19398 0.00000 0.00000 -0.00329 -0.00414 -1.19812 Y3 2.42433 -0.00000 0.00000 0.00057 0.00473 2.42906 Z3 -2.19509 0.00000 0.00000 0.00606 0.00695 -2.18814 X4 -3.46084 0.00000 0.00000 -0.00499 -0.00528 -3.46612 Y4 0.49167 0.00000 0.00000 0.00653 0.01145 0.50312 Z4 -3.91605 0.00000 0.00000 0.00341 0.00273 -3.91332 X5 -5.60397 0.00000 0.00000 0.00374 0.00556 -5.59841 Y5 -2.36779 -0.00000 0.00000 -0.00637 -0.00647 -2.37426 Z5 -0.10441 -0.00000 0.00000 -0.00133 -0.00462 -0.10902 X6 -6.17443 0.00000 0.00000 0.00325 0.00498 -6.16944 Y6 -3.01145 -0.00000 0.00000 -0.00277 -0.00116 -3.01261 Z6 -1.97351 -0.00000 0.00000 -0.00241 -0.00625 -1.97976 X7 -5.79356 0.00000 0.00000 0.00740 0.01022 -5.78334 Y7 -3.93740 -0.00000 0.00000 -0.00979 -0.01137 -3.94877 Z7 1.22578 -0.00000 0.00000 -0.00486 -0.00977 1.21601 X8 -6.82085 -0.00000 0.00000 0.00167 0.00289 -6.81796 Y8 -0.81941 -0.00000 0.00000 -0.00978 -0.01108 -0.83049 Z8 0.48259 -0.00000 0.00000 0.00341 0.00200 0.48459 X9 4.45353 -0.00002 0.00000 0.00176 0.00311 4.45664 Y9 -1.20778 -0.00000 0.00000 0.01524 0.01939 -1.18839 Z9 0.32112 -0.00001 0.00000 -0.00955 -0.01362 0.30750 X10 -1.84767 0.00000 0.00000 0.00191 0.00332 -1.84435 Y10 -0.60104 0.00000 0.00000 -0.00431 -0.00484 -0.60589 Z10 1.96136 -0.00000 0.00000 -0.00013 -0.00231 1.95906 X11 0.05192 -0.00000 0.00000 0.00185 0.00308 0.05500 Y11 -0.24301 0.00000 0.00000 -0.00370 -0.00326 -0.24626 Z11 1.87495 -0.00000 0.00000 0.00165 -0.00054 1.87441 X12 -3.27316 -0.00000 0.00000 0.00120 0.00211 -3.27105 Y12 1.15161 -0.00000 0.00000 -0.00798 -0.01083 1.14078 Z12 3.51456 -0.00000 0.00000 0.00341 0.00337 3.51793 X13 -2.00516 -0.00000 0.00000 0.00111 0.00195 -2.00321 Y13 1.91502 -0.00000 0.00000 -0.00988 -0.01365 1.90137 Z13 4.94696 -0.00000 0.00000 0.00448 0.00499 4.95194 X14 -4.05093 0.00000 0.00000 0.00026 0.00021 -4.05072 Y14 2.71888 -0.00000 0.00000 -0.00644 -0.00848 2.71039 Z14 2.40543 0.00000 0.00000 0.00629 0.00806 2.41349 X15 -4.82513 -0.00000 0.00000 0.00190 0.00345 -4.82168 Y15 0.19991 -0.00000 0.00000 -0.01057 -0.01517 0.18474 Z15 4.48798 -0.00000 0.00000 0.00199 0.00125 4.48923 X16 -1.44722 0.00001 0.00000 0.00392 0.00579 -1.44143 Y16 -3.09966 0.00000 0.00000 0.00421 0.00758 -3.09208 Z16 -1.54389 -0.00000 0.00000 -0.00611 -0.01100 -1.55489 X17 0.44609 -0.00000 0.00000 0.00286 0.00461 0.45070 Y17 -2.79049 -0.00000 0.00000 0.01637 0.02040 -2.77009 Z17 -1.32403 -0.00000 0.00000 -0.01638 -0.02131 -1.34534 X18 7.24492 -0.00002 0.00000 -0.00514 -0.00345 7.24147 Y18 -1.71978 0.00001 0.00000 -0.01031 -0.00532 -1.72510 Z18 0.74305 0.00000 0.00000 0.00496 -0.00024 0.74281 X19 8.01754 0.00001 0.00000 0.03471 0.03605 8.05359 Y19 -0.48189 0.00001 0.00000 0.08216 0.08610 -0.39578 Z19 2.19410 0.00000 0.00000 -0.09530 -0.09926 2.09484 X20 7.51318 -0.00001 0.00000 -0.05334 -0.05061 7.46258 Y20 -3.69436 -0.00000 0.00000 0.02589 0.03025 -3.66411 Z20 1.27674 0.00002 0.00000 0.16688 0.15959 1.43633 X21 8.25995 0.00001 0.00000 -0.01014 -0.00888 8.25107 Y21 -1.42102 -0.00001 0.00000 -0.18719 -0.17982 -1.60084 Z21 -1.03092 -0.00001 0.00000 -0.02666 -0.03194 -1.06285 X22 3.30746 0.00002 0.00000 0.00336 0.00507 3.31252 Y22 -2.65811 0.00004 0.00000 0.03910 0.04431 -2.61380 Z22 -1.16471 0.00003 0.00000 -0.03474 -0.04009 -1.20480 X23 3.46316 0.00001 0.00000 0.00165 0.00237 3.46554 Y23 0.64358 -0.00003 0.00000 0.00078 0.00325 0.64683 Z23 1.45247 -0.00002 0.00000 0.01328 0.01135 1.46382 X24 1.67156 -0.00001 0.00000 0.00297 0.00119 1.67275 Y24 3.85501 -0.00000 0.00000 -0.00769 -0.00075 3.85426 Z24 -3.57265 0.00001 0.00000 0.00942 0.01124 -3.56141 X25 0.74504 0.00001 0.00000 -0.00169 -0.00305 0.74199 Y25 3.66050 0.00001 0.00000 -0.00088 0.00387 3.66438 Z25 -1.90466 -0.00000 0.00000 0.00764 0.00944 -1.89522 X26 1.89658 -0.00000 0.00000 -0.00547 -0.00611 1.89047 Y26 2.62951 0.00001 0.00000 0.00164 0.00565 2.63516 Z26 -0.69793 -0.00000 0.00000 0.01311 0.01359 -0.68434 X27 0.14219 -0.00001 0.00000 -0.00115 -0.00344 0.13874 Y27 6.13794 -0.00000 0.00000 0.00340 0.00671 6.14464 Z27 -0.79835 0.00000 0.00000 -0.00172 0.00283 -0.79552 X28 -1.14611 0.00001 0.00000 0.00473 0.00171 -1.14441 Y28 7.15721 -0.00001 0.00000 0.00187 0.00590 7.16311 Z28 -2.04121 0.00000 0.00000 -0.00905 -0.00317 -2.04438 X29 -0.79307 0.00000 0.00000 -0.00782 -0.00962 -0.80269 Y29 5.83588 -0.00000 0.00000 0.01039 0.01134 5.84722 Z29 1.01172 -0.00001 0.00000 -0.00398 0.00045 1.01217 X30 1.84046 -0.00000 0.00000 -0.00030 -0.00306 1.83740 Y30 7.26566 -0.00000 0.00000 0.00152 0.00529 7.27095 Z30 -0.49212 0.00000 0.00000 0.00057 0.00597 -0.48615 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.179822 0.001800 NO RMS Displacement 0.031461 0.001200 NO Predicted change in Energy=-8.908267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517669 -0.841356 -0.096585 2 8 0 -1.721704 0.644727 -1.195656 3 1 0 -0.634017 1.285404 -1.157912 4 1 0 -1.834194 0.266239 -2.070840 5 6 0 -2.962553 -1.256404 -0.057691 6 1 0 -3.264729 -1.594202 -1.047645 7 1 0 -3.060412 -2.089602 0.643485 8 1 0 -3.607908 -0.439475 0.256434 9 6 0 2.358354 -0.628867 0.162720 10 7 0 -0.975989 -0.320621 1.036687 11 1 0 0.029103 -0.130317 0.991895 12 6 0 -1.730967 0.603675 1.861609 13 1 0 -1.060052 1.006164 2.620455 14 1 0 -2.143550 1.434278 1.277166 15 1 0 -2.551523 0.097762 2.375599 16 8 0 -0.762774 -1.636259 -0.822815 17 1 0 0.238501 -1.465870 -0.711924 18 6 0 3.832021 -0.912885 0.393077 19 1 0 4.261777 -0.209440 1.108540 20 1 0 3.949025 -1.938961 0.760073 21 1 0 4.366278 -0.847128 -0.562438 22 8 0 1.752911 -1.383161 -0.637551 23 8 0 1.833883 0.342286 0.774619 24 1 0 0.885183 2.039585 -1.884618 25 7 0 0.392646 1.939104 -1.002905 26 1 0 1.000392 1.394466 -0.362135 27 6 0 0.073420 3.251606 -0.420969 28 1 0 -0.605594 3.790555 -1.081838 29 1 0 -0.424764 3.094215 0.535617 30 1 0 0.972310 3.847623 -0.257260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.859577 0.000000 3 H 2.535815 1.262915 0.000000 4 H 2.285746 0.960133 1.820044 0.000000 5 C 1.503818 2.539482 3.618473 2.764852 0.000000 6 H 2.126855 2.723167 3.901915 2.560196 1.088773 7 H 2.117989 3.556843 4.530241 3.797520 1.093363 8 H 2.157598 2.615688 3.717473 3.010033 1.087443 9 C 3.890494 4.484875 3.789827 4.833990 5.362316 10 N 1.359739 2.543884 2.740899 3.276835 2.453526 11 H 2.020611 2.907128 2.658131 3.606865 3.364477 12 C 2.442976 3.057554 3.284137 3.948249 2.942857 13 H 3.317386 3.889874 3.812550 4.811968 3.988884 14 H 2.730829 2.629866 2.868877 3.559377 3.113259 15 H 2.839453 3.706970 4.192018 4.507080 2.814891 16 O 1.314970 2.502289 2.943634 2.514956 2.359815 17 H 1.962853 2.920790 2.920565 3.023725 3.273933 18 C 5.372529 5.982815 5.213783 6.290247 6.818169 19 H 5.937477 6.468459 5.598228 6.891704 7.392372 20 H 5.641218 6.531269 5.922792 6.806070 6.993177 21 H 5.902363 6.300010 5.468568 6.477709 7.357584 22 O 3.359002 4.061621 3.617933 4.200257 4.752674 23 O 3.659631 4.076229 3.273328 4.642974 5.123899 24 H 4.155788 3.035812 1.845226 3.251837 5.385747 25 N 3.493090 2.486572 1.226943 2.982914 4.728854 26 H 3.377876 2.943921 1.821112 3.496776 4.777524 27 C 4.403308 3.258593 2.215740 3.908130 5.447133 28 H 4.822572 3.339894 2.506467 3.861138 5.663561 29 H 4.133139 3.267928 2.486690 4.096042 5.071516 30 H 5.311528 4.289153 3.155381 4.898147 6.447795 6 7 8 9 10 6 H 0.000000 7 H 1.774003 0.000000 8 H 1.775328 1.781146 0.000000 9 C 5.832317 5.632753 5.970003 0.000000 10 N 3.347355 2.762014 2.747712 3.460734 0.000000 11 H 4.141499 3.674954 3.723483 2.522201 1.023929 12 C 3.955610 3.241140 2.680980 4.596513 1.450796 13 H 5.007741 4.182537 3.764311 4.516557 2.067787 14 H 3.979131 3.695932 2.587893 5.075992 2.121485 15 H 3.884586 2.836150 2.428051 5.434309 2.109511 16 O 2.512389 2.763095 3.269840 3.424552 2.287818 17 H 3.521619 3.620635 4.097080 2.441179 2.417482 18 C 7.273495 6.996641 7.456227 1.518362 4.886918 19 H 7.950786 7.574017 7.919024 2.166452 5.239438 20 H 7.444794 7.012025 7.720709 2.145556 5.191464 21 H 7.682827 7.625859 8.026480 2.145985 5.601271 22 O 5.038793 5.030725 5.516170 1.255370 3.373272 23 O 5.750346 5.466753 5.522024 1.261994 2.898880 24 H 5.579131 6.245735 5.560369 3.671848 4.191486 25 N 5.085534 5.555599 4.821618 3.437611 3.337583 26 H 5.252935 5.444275 4.998239 2.492672 2.967206 27 C 5.917586 6.283507 5.256912 4.540891 3.998353 28 H 6.005646 6.601448 5.357052 5.464907 4.639732 29 H 5.705557 5.816376 4.764170 4.663276 3.495144 30 H 6.941950 7.233590 6.294559 4.704941 4.779584 11 12 13 14 15 11 H 0.000000 12 C 2.095946 0.000000 13 H 2.264962 1.089941 0.000000 14 H 2.692537 1.096220 1.778110 0.000000 15 H 2.937054 1.092449 1.763415 1.777433 0.000000 16 O 2.487589 3.627785 4.350503 3.967954 4.054171 17 H 2.174982 3.845112 4.347636 4.247529 4.445444 18 C 3.928509 5.950073 5.707568 6.480604 6.760283 19 H 4.235021 6.094362 5.664401 6.615017 6.936921 20 H 4.323277 6.319864 6.101281 6.983237 7.001092 21 H 4.662710 6.719913 6.558243 7.139105 7.575015 22 O 2.682579 4.725539 4.923031 5.175569 5.458971 23 O 1.878242 3.736044 3.496098 4.155114 4.674902 24 H 3.703468 4.789602 5.014736 4.420011 5.807845 25 N 2.897222 3.807695 4.013658 3.447589 4.844890 26 H 2.258709 3.609807 3.645827 3.545880 4.668268 27 C 3.665454 3.934147 3.946774 3.331861 4.965667 28 H 4.480675 4.481802 4.654711 3.671819 5.420076 29 H 3.288130 3.109214 3.018294 2.501902 4.109424 30 H 4.274814 4.724458 4.526105 4.229335 5.780207 16 17 18 19 20 16 O 0.000000 17 H 1.021705 0.000000 18 C 4.807682 3.800027 0.000000 19 H 5.568847 4.591237 1.091518 0.000000 20 H 4.979780 4.019774 1.095996 1.791783 0.000000 21 H 5.195932 4.176570 1.096706 1.791573 1.765003 22 O 2.535164 1.518490 2.367710 3.274272 2.661800 23 O 3.634427 2.832751 2.390310 2.512086 3.110969 24 H 4.165935 3.752549 4.752771 5.041676 5.675416 25 N 3.761734 3.420859 4.681015 4.903531 5.549352 26 H 3.536421 2.980663 3.729924 3.920718 4.589719 27 C 4.975130 4.729321 5.668574 5.644517 6.584615 28 H 5.435265 5.336603 6.632506 6.670009 7.547486 29 H 4.933252 4.773956 5.847853 5.762469 6.671827 30 H 5.779561 5.383159 5.591361 5.398682 6.586376 21 22 23 24 25 21 H 0.000000 22 O 2.668831 0.000000 23 O 3.100880 2.231131 0.000000 24 H 4.711613 3.744773 3.294298 0.000000 25 N 4.873074 3.608497 2.790445 1.014941 0.000000 26 H 4.048958 2.890909 1.758977 1.657530 1.037579 27 C 5.937025 4.934436 3.604553 2.066451 1.470788 28 H 6.818900 5.703269 4.613896 2.435727 2.104896 29 H 6.300318 5.115222 3.568154 2.947159 2.090334 30 H 5.801107 5.302364 3.754260 2.434109 2.129423 26 27 28 29 30 26 H 0.000000 27 C 2.076464 0.000000 28 H 2.972945 1.090080 0.000000 29 H 2.392943 1.089962 1.770240 0.000000 30 H 2.455558 1.090889 1.781282 1.774286 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468828 -0.996519 -0.129347 2 8 0 -1.793536 0.556056 -1.099967 3 1 0 -0.751989 1.266051 -1.022251 4 1 0 -1.894847 0.243018 -2.001963 5 6 0 -2.880864 -1.513400 -0.107981 6 1 0 -3.176166 -1.789923 -1.118802 7 1 0 -2.909062 -2.405631 0.523346 8 1 0 -3.575338 -0.771854 0.279764 9 6 0 2.387311 -0.535216 0.101590 10 7 0 -0.944727 -0.533011 1.036572 11 1 0 0.043975 -0.269861 0.995936 12 6 0 -1.747101 0.266097 1.943453 13 1 0 -1.092432 0.651514 2.725012 14 1 0 -2.225863 1.110555 1.434164 15 1 0 -2.521918 -0.336071 2.423554 16 8 0 -0.673729 -1.675007 -0.927229 17 1 0 0.315227 -1.444578 -0.814314 18 6 0 3.880781 -0.733241 0.290687 19 1 0 4.273454 -0.061945 1.056573 20 1 0 4.074391 -1.775046 0.570625 21 1 0 4.392654 -0.552829 -0.662310 22 8 0 1.821425 -1.262463 -0.750958 23 8 0 1.807959 0.343917 0.797367 24 1 0 0.698965 2.181215 -1.702006 25 7 0 0.229821 1.975195 -0.825899 26 1 0 0.884564 1.424126 -0.239209 27 6 0 -0.168793 3.210500 -0.134273 28 1 0 -0.894582 3.752562 -0.740633 29 1 0 -0.638364 2.941419 0.811832 30 1 0 0.689681 3.852649 0.067487 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9597436 0.5955455 0.4733538 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.6005216848 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 836.5794108063 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= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000390 -0.000042 0.000284 Ang= -0.06 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-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= 13751643. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2118. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2113 1978. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2118. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2117 1996. Error on total polarization charges = 0.00566 SCF Done: E(RwB97XD) = -649.902992609 A.U. after 14 cycles NFock= 14 Conv=0.74D-10 -V/T= 2.0035 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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.70D+01 1.55D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 3.83D+00 3.54D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 7.52D-02 2.87D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.66D-04 2.64D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 3.00D-06 1.63D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.48D-08 1.09D-05. 82 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.54D-11 9.69D-07. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.54D-13 4.82D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.71D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 641 with 93 vectors. Isotropic polarizability for W= 0.000000 119.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24835 -19.21510 -19.19025 -19.19017 -14.46922 Alpha occ. eigenvalues -- -14.43349 -10.42508 -10.37603 -10.32464 -10.31006 Alpha occ. eigenvalues -- -10.28120 -10.26342 -1.17456 -1.14115 -1.07201 Alpha occ. eigenvalues -- -1.04766 -1.03121 -1.02053 -0.85218 -0.81209 Alpha occ. eigenvalues -- -0.79741 -0.79322 -0.69511 -0.65444 -0.63558 Alpha occ. eigenvalues -- -0.62333 -0.59491 -0.57809 -0.57435 -0.55756 Alpha occ. eigenvalues -- -0.52901 -0.52359 -0.52153 -0.51751 -0.51177 Alpha occ. eigenvalues -- -0.50640 -0.48595 -0.48296 -0.48058 -0.46817 Alpha occ. eigenvalues -- -0.46601 -0.46285 -0.44346 -0.43220 -0.37053 Alpha occ. eigenvalues -- -0.36444 -0.34629 -0.33863 -0.33054 -0.32453 Alpha virt. eigenvalues -- 0.10221 0.11547 0.11914 0.13381 0.13879 Alpha virt. eigenvalues -- 0.15082 0.16707 0.17162 0.17892 0.18600 Alpha virt. eigenvalues -- 0.19737 0.20729 0.20736 0.21342 0.22051 Alpha virt. eigenvalues -- 0.23219 0.23965 0.24535 0.26302 0.27347 Alpha virt. eigenvalues -- 0.29108 0.30685 0.31449 0.33947 0.35503 Alpha virt. eigenvalues -- 0.36617 0.37746 0.38231 0.39046 0.40175 Alpha virt. eigenvalues -- 0.41018 0.41302 0.41397 0.42133 0.43776 Alpha virt. eigenvalues -- 0.45368 0.46611 0.48063 0.48702 0.51096 Alpha virt. eigenvalues -- 0.51583 0.52174 0.54569 0.55814 0.57120 Alpha virt. eigenvalues -- 0.58342 0.59666 0.60623 0.62337 0.62581 Alpha virt. eigenvalues -- 0.63445 0.64625 0.65610 0.66262 0.66966 Alpha virt. eigenvalues -- 0.67279 0.67709 0.67833 0.68580 0.69409 Alpha virt. eigenvalues -- 0.69855 0.71100 0.72127 0.75333 0.75855 Alpha virt. eigenvalues -- 0.77676 0.78183 0.80082 0.83619 0.84532 Alpha virt. eigenvalues -- 0.86673 0.87627 0.87827 0.89848 0.92564 Alpha virt. eigenvalues -- 0.93926 0.95208 0.97593 1.00940 1.02198 Alpha virt. eigenvalues -- 1.04411 1.06797 1.07948 1.11391 1.12348 Alpha virt. eigenvalues -- 1.13634 1.15550 1.17754 1.21326 1.21389 Alpha virt. eigenvalues -- 1.23534 1.24725 1.27085 1.29829 1.31319 Alpha virt. eigenvalues -- 1.33074 1.33743 1.39258 1.39915 1.43460 Alpha virt. eigenvalues -- 1.44300 1.45854 1.47995 1.50023 1.50999 Alpha virt. eigenvalues -- 1.51372 1.52437 1.53442 1.54370 1.54683 Alpha virt. eigenvalues -- 1.54941 1.56934 1.57499 1.58351 1.59488 Alpha virt. eigenvalues -- 1.59916 1.60101 1.60418 1.61565 1.62920 Alpha virt. eigenvalues -- 1.63292 1.65095 1.66178 1.66504 1.67343 Alpha virt. eigenvalues -- 1.69409 1.71710 1.73272 1.74315 1.76349 Alpha virt. eigenvalues -- 1.77775 1.79546 1.81907 1.82001 1.84677 Alpha virt. eigenvalues -- 1.87023 1.87715 1.89552 1.91554 1.92288 Alpha virt. eigenvalues -- 1.92879 1.93752 1.94244 1.96175 1.98068 Alpha virt. eigenvalues -- 2.00714 2.01293 2.01930 2.05494 2.08481 Alpha virt. eigenvalues -- 2.09782 2.13461 2.15038 2.15950 2.17944 Alpha virt. eigenvalues -- 2.19600 2.22085 2.23147 2.24464 2.25793 Alpha virt. eigenvalues -- 2.27260 2.29558 2.34019 2.38806 2.40590 Alpha virt. eigenvalues -- 2.41878 2.44574 2.45362 2.47330 2.47856 Alpha virt. eigenvalues -- 2.49038 2.49952 2.51318 2.53502 2.53776 Alpha virt. eigenvalues -- 2.54282 2.55375 2.55776 2.56920 2.59702 Alpha virt. eigenvalues -- 2.60315 2.60930 2.63531 2.63886 2.64799 Alpha virt. eigenvalues -- 2.65191 2.66364 2.67846 2.68801 2.71591 Alpha virt. eigenvalues -- 2.73303 2.73911 2.76608 2.79363 2.79900 Alpha virt. eigenvalues -- 2.82265 2.84538 2.85396 2.88278 2.90981 Alpha virt. eigenvalues -- 2.92800 2.96272 2.97021 2.99912 3.01238 Alpha virt. eigenvalues -- 3.02963 3.04296 3.07200 3.11201 3.14972 Alpha virt. eigenvalues -- 3.16258 3.17246 3.19080 3.22025 3.24597 Alpha virt. eigenvalues -- 3.26764 3.27407 3.29520 3.35373 3.39630 Alpha virt. eigenvalues -- 3.39950 3.42585 3.44770 3.47909 3.49483 Alpha virt. eigenvalues -- 3.57238 3.62563 3.65729 3.73248 3.74515 Alpha virt. eigenvalues -- 3.84216 3.87526 3.88384 3.89041 3.89172 Alpha virt. eigenvalues -- 3.89378 3.90813 3.95208 3.96212 3.99257 Alpha virt. eigenvalues -- 4.02495 4.10730 4.15418 4.24618 4.28261 Alpha virt. eigenvalues -- 4.64269 4.81107 4.90945 4.95705 4.98338 Alpha virt. eigenvalues -- 5.02799 5.05629 5.11891 5.14832 5.19242 Alpha virt. eigenvalues -- 5.26512 5.46115 5.49956 5.68726 5.77831 Alpha virt. eigenvalues -- 5.93898 5.99925 23.84972 23.93349 23.99692 Alpha virt. eigenvalues -- 24.02913 24.05839 24.07043 35.66876 35.73596 Alpha virt. eigenvalues -- 50.05526 50.08457 50.11587 50.16483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.705547 0.089852 -0.008731 -0.011215 0.342537 -0.023639 2 O 0.089852 8.276725 0.169845 0.295396 -0.039608 0.000112 3 H -0.008731 0.169845 0.349390 -0.013345 0.002788 -0.000228 4 H -0.011215 0.295396 -0.013345 0.442881 -0.002435 0.001115 5 C 0.342537 -0.039608 0.002788 -0.002435 4.916479 0.394951 6 H -0.023639 0.000112 -0.000228 0.001115 0.394951 0.519309 7 H -0.040762 0.004815 -0.000330 -0.000200 0.395598 -0.016022 8 H -0.022568 0.001671 -0.000082 -0.000183 0.397972 -0.019894 9 C 0.004227 -0.000340 0.000929 -0.000028 0.000081 -0.000003 10 N 0.384594 -0.053064 0.000713 0.004368 -0.072538 0.005536 11 H -0.031770 0.003545 0.000511 -0.000420 0.004094 -0.000119 12 C -0.057409 -0.003942 -0.000498 0.000106 -0.005395 0.000103 13 H 0.006053 -0.000096 -0.000103 0.000025 0.000088 0.000006 14 H -0.013023 0.015175 -0.001982 -0.000651 -0.003543 0.000190 15 H -0.005777 -0.000757 0.000132 0.000008 0.003942 -0.000047 16 O 0.384664 -0.050605 0.004664 0.007455 -0.057786 0.003289 17 H -0.035250 0.005350 0.000754 0.000067 0.002320 0.000202 18 C 0.000095 -0.000002 0.000038 -0.000000 0.000001 0.000000 19 H -0.000008 0.000000 -0.000007 0.000000 -0.000000 -0.000000 20 H -0.000005 0.000000 -0.000002 0.000000 -0.000000 -0.000000 21 H -0.000008 0.000000 0.000001 -0.000000 -0.000000 -0.000000 22 O 0.002247 -0.000079 0.000592 -0.000051 0.000015 0.000012 23 O 0.001147 -0.000027 -0.000465 -0.000018 0.000004 0.000004 24 H -0.000047 0.002785 -0.007122 -0.000206 -0.000007 -0.000000 25 N 0.001087 -0.113597 0.193274 0.007768 0.000036 0.000028 26 H 0.002112 0.001197 -0.010539 0.000186 0.000024 -0.000006 27 C 0.000036 0.006404 -0.022165 -0.000405 -0.000010 -0.000001 28 H 0.000016 0.001998 -0.004443 0.000129 0.000004 -0.000001 29 H 0.000176 0.000154 -0.003244 -0.000017 -0.000005 -0.000001 30 H -0.000022 -0.000199 0.003470 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040762 -0.022568 0.004227 0.384594 -0.031770 -0.057409 2 O 0.004815 0.001671 -0.000340 -0.053064 0.003545 -0.003942 3 H -0.000330 -0.000082 0.000929 0.000713 0.000511 -0.000498 4 H -0.000200 -0.000183 -0.000028 0.004368 -0.000420 0.000106 5 C 0.395598 0.397972 0.000081 -0.072538 0.004094 -0.005395 6 H -0.016022 -0.019894 -0.000003 0.005536 -0.000119 0.000103 7 H 0.530617 -0.021059 -0.000002 0.002348 0.000023 -0.000804 8 H -0.021059 0.524265 0.000001 -0.003230 -0.000250 0.001696 9 C -0.000002 0.000001 4.537412 -0.001263 -0.007670 0.000356 10 N 0.002348 -0.003230 -0.001263 6.663328 0.342483 0.296725 11 H 0.000023 -0.000250 -0.007670 0.342483 0.421109 -0.032525 12 C -0.000804 0.001696 0.000356 0.296725 -0.032525 4.812874 13 H -0.000080 0.000493 0.000019 -0.020075 -0.011007 0.405788 14 H 0.000675 -0.000322 0.000014 -0.045982 0.003560 0.405060 15 H -0.000253 -0.001887 -0.000013 -0.035425 0.002851 0.413482 16 O 0.000677 0.003525 0.001560 -0.059107 -0.003339 0.003047 17 H -0.000286 -0.000172 -0.014982 0.000200 0.005359 -0.000461 18 C -0.000000 0.000000 0.326141 -0.000307 0.002776 0.000004 19 H -0.000000 -0.000000 -0.035398 0.000027 -0.000072 -0.000002 20 H 0.000000 -0.000000 -0.027284 0.000052 -0.000557 0.000001 21 H -0.000000 -0.000000 -0.025632 0.000003 0.000023 -0.000000 22 O 0.000009 0.000011 0.484201 0.000393 -0.001542 0.000042 23 O -0.000001 0.000002 0.459411 -0.027818 0.066552 -0.000404 24 H -0.000001 -0.000001 0.000573 -0.000005 0.000143 0.000008 25 N 0.000035 0.000003 0.001596 -0.000207 -0.000226 0.000335 26 H -0.000005 -0.000003 -0.013302 0.001926 -0.002702 -0.000381 27 C -0.000001 0.000018 0.000243 -0.000403 -0.000248 -0.000548 28 H -0.000001 0.000010 -0.000023 0.000074 -0.000065 -0.000076 29 H -0.000002 -0.000023 -0.000015 0.000436 0.000137 0.001262 30 H 0.000000 0.000001 0.000050 -0.000008 -0.000049 0.000018 13 14 15 16 17 18 1 C 0.006053 -0.013023 -0.005777 0.384664 -0.035250 0.000095 2 O -0.000096 0.015175 -0.000757 -0.050605 0.005350 -0.000002 3 H -0.000103 -0.001982 0.000132 0.004664 0.000754 0.000038 4 H 0.000025 -0.000651 0.000008 0.007455 0.000067 -0.000000 5 C 0.000088 -0.003543 0.003942 -0.057786 0.002320 0.000001 6 H 0.000006 0.000190 -0.000047 0.003289 0.000202 0.000000 7 H -0.000080 0.000675 -0.000253 0.000677 -0.000286 -0.000000 8 H 0.000493 -0.000322 -0.001887 0.003525 -0.000172 0.000000 9 C 0.000019 0.000014 -0.000013 0.001560 -0.014982 0.326141 10 N -0.020075 -0.045982 -0.035425 -0.059107 0.000200 -0.000307 11 H -0.011007 0.003560 0.002851 -0.003339 0.005359 0.002776 12 C 0.405788 0.405060 0.413482 0.003047 -0.000461 0.000004 13 H 0.525671 -0.026939 -0.021229 -0.000173 0.000011 0.000001 14 H -0.026939 0.580386 -0.039816 0.000117 0.000058 -0.000002 15 H -0.021229 -0.039816 0.545339 0.000002 -0.000060 -0.000001 16 O -0.000173 0.000117 0.000002 7.877489 0.297819 -0.000131 17 H 0.000011 0.000058 -0.000060 0.297819 0.333812 0.002272 18 C 0.000001 -0.000002 -0.000001 -0.000131 0.002272 5.011896 19 H 0.000002 0.000000 0.000000 0.000012 -0.000216 0.382432 20 H -0.000002 0.000000 0.000000 0.000012 0.000001 0.390360 21 H 0.000000 -0.000000 0.000000 0.000008 -0.000027 0.388836 22 O 0.000014 -0.000011 -0.000001 -0.045361 0.104119 -0.090832 23 O 0.001140 -0.000172 -0.000082 -0.000166 0.001516 -0.085012 24 H 0.000001 -0.000038 0.000001 -0.000079 0.000130 0.000017 25 N 0.000010 0.000574 0.000002 -0.000481 -0.000100 -0.000372 26 H 0.000073 -0.000678 0.000068 -0.000342 0.000910 0.001560 27 C 0.000050 0.000874 0.000033 0.000011 -0.000035 0.000020 28 H 0.000007 0.000029 -0.000002 0.000006 -0.000011 -0.000001 29 H 0.000520 -0.000769 0.000128 -0.000014 0.000025 0.000007 30 H -0.000011 0.000163 -0.000003 0.000001 -0.000010 -0.000007 19 20 21 22 23 24 1 C -0.000008 -0.000005 -0.000008 0.002247 0.001147 -0.000047 2 O 0.000000 0.000000 0.000000 -0.000079 -0.000027 0.002785 3 H -0.000007 -0.000002 0.000001 0.000592 -0.000465 -0.007122 4 H 0.000000 0.000000 -0.000000 -0.000051 -0.000018 -0.000206 5 C -0.000000 -0.000000 -0.000000 0.000015 0.000004 -0.000007 6 H -0.000000 -0.000000 -0.000000 0.000012 0.000004 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000011 0.000002 -0.000001 9 C -0.035398 -0.027284 -0.025632 0.484201 0.459411 0.000573 10 N 0.000027 0.000052 0.000003 0.000393 -0.027818 -0.000005 11 H -0.000072 -0.000557 0.000023 -0.001542 0.066552 0.000143 12 C -0.000002 0.000001 -0.000000 0.000042 -0.000404 0.000008 13 H 0.000002 -0.000002 0.000000 0.000014 0.001140 0.000001 14 H 0.000000 0.000000 -0.000000 -0.000011 -0.000172 -0.000038 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000082 0.000001 16 O 0.000012 0.000012 0.000008 -0.045361 -0.000166 -0.000079 17 H -0.000216 0.000001 -0.000027 0.104119 0.001516 0.000130 18 C 0.382432 0.390360 0.388836 -0.090832 -0.085012 0.000017 19 H 0.550320 -0.018661 -0.019354 0.005170 0.012131 -0.000015 20 H -0.018661 0.533382 -0.019316 0.004199 0.001910 -0.000002 21 H -0.019354 -0.019316 0.540117 0.003861 0.001432 0.000008 22 O 0.005170 0.004199 0.003861 8.140280 -0.097797 0.000246 23 O 0.012131 0.001910 0.001432 -0.097797 8.165166 -0.000025 24 H -0.000015 -0.000002 0.000008 0.000246 -0.000025 0.437222 25 N 0.000009 -0.000005 0.000113 0.000979 -0.035895 0.360791 26 H 0.000126 0.000122 -0.000761 0.000497 0.072644 -0.018394 27 C -0.000002 -0.000001 -0.000002 0.000014 0.001054 -0.029149 28 H 0.000000 -0.000000 0.000000 -0.000001 -0.000057 -0.004807 29 H -0.000002 -0.000000 -0.000000 -0.000005 0.000577 0.006789 30 H 0.000008 0.000000 -0.000000 -0.000002 0.000274 -0.005283 25 26 27 28 29 30 1 C 0.001087 0.002112 0.000036 0.000016 0.000176 -0.000022 2 O -0.113597 0.001197 0.006404 0.001998 0.000154 -0.000199 3 H 0.193274 -0.010539 -0.022165 -0.004443 -0.003244 0.003470 4 H 0.007768 0.000186 -0.000405 0.000129 -0.000017 -0.000000 5 C 0.000036 0.000024 -0.000010 0.000004 -0.000005 0.000000 6 H 0.000028 -0.000006 -0.000001 -0.000001 -0.000001 0.000000 7 H 0.000035 -0.000005 -0.000001 -0.000001 -0.000002 0.000000 8 H 0.000003 -0.000003 0.000018 0.000010 -0.000023 0.000001 9 C 0.001596 -0.013302 0.000243 -0.000023 -0.000015 0.000050 10 N -0.000207 0.001926 -0.000403 0.000074 0.000436 -0.000008 11 H -0.000226 -0.002702 -0.000248 -0.000065 0.000137 -0.000049 12 C 0.000335 -0.000381 -0.000548 -0.000076 0.001262 0.000018 13 H 0.000010 0.000073 0.000050 0.000007 0.000520 -0.000011 14 H 0.000574 -0.000678 0.000874 0.000029 -0.000769 0.000163 15 H 0.000002 0.000068 0.000033 -0.000002 0.000128 -0.000003 16 O -0.000481 -0.000342 0.000011 0.000006 -0.000014 0.000001 17 H -0.000100 0.000910 -0.000035 -0.000011 0.000025 -0.000010 18 C -0.000372 0.001560 0.000020 -0.000001 0.000007 -0.000007 19 H 0.000009 0.000126 -0.000002 0.000000 -0.000002 0.000008 20 H -0.000005 0.000122 -0.000001 -0.000000 -0.000000 0.000000 21 H 0.000113 -0.000761 -0.000002 0.000000 -0.000000 -0.000000 22 O 0.000979 0.000497 0.000014 -0.000001 -0.000005 -0.000002 23 O -0.035895 0.072644 0.001054 -0.000057 0.000577 0.000274 24 H 0.360791 -0.018394 -0.029149 -0.004807 0.006789 -0.005283 25 N 6.564295 0.315793 0.267287 -0.027697 -0.030278 -0.024554 26 H 0.315793 0.411159 -0.032222 0.006757 -0.005529 -0.005991 27 C 0.267287 -0.032222 4.811572 0.410126 0.408759 0.411711 28 H -0.027697 0.006757 0.410126 0.522658 -0.022927 -0.025090 29 H -0.030278 -0.005529 0.408759 -0.022927 0.519063 -0.025024 30 H -0.024554 -0.005991 0.411711 -0.025090 -0.025024 0.526154 Mulliken charges: 1 1 C 0.325845 2 O -0.612708 3 H 0.346185 4 H 0.269669 5 C -0.279607 6 H 0.135105 7 H 0.145013 8 H 0.140007 9 C 0.309143 10 N -0.383772 11 H 0.239395 12 C -0.238461 13 H 0.139742 14 H 0.127050 15 H 0.139365 16 O -0.366773 17 H 0.296683 18 C -0.329790 19 H 0.123499 20 H 0.135795 21 H 0.130699 22 O -0.511218 23 O -0.537024 24 H 0.256467 25 N -0.480603 26 H 0.275702 27 C -0.233021 28 H 0.143388 29 H 0.149823 30 H 0.144403 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.325845 2 O -0.343039 5 C 0.140517 9 C 0.309143 10 N -0.144377 12 C 0.167697 16 O -0.070090 18 C 0.060203 22 O -0.511218 23 O -0.537024 25 N 0.397751 27 C 0.204593 APT charges: 1 1 C 1.723269 2 O -1.259043 3 H 0.808033 4 H 0.244658 5 C -0.075503 6 H 0.026106 7 H 0.002422 8 H 0.025770 9 C 1.408669 10 N -0.952410 11 H 0.387251 12 C 0.373855 13 H 0.013716 14 H -0.034548 15 H -0.024752 16 O -1.134481 17 H 0.764887 18 C -0.094117 19 H -0.007121 20 H 0.007289 21 H 0.006770 22 O -1.166381 23 O -1.223898 24 H 0.182579 25 N -0.725532 26 H 0.424300 27 C 0.300143 28 H -0.000387 29 H 0.014987 30 H -0.016530 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723269 2 O -1.014385 5 C -0.021206 9 C 1.408669 10 N -0.565159 12 C 0.328271 16 O -0.369593 18 C -0.087179 22 O -1.166381 23 O -1.223898 25 N 0.689380 27 C 0.298212 Electronic spatial extent (au): = 2690.8179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8074 Y= 5.2319 Z= -0.6325 Tot= 5.9711 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.2933 YY= -68.8304 ZZ= -70.8084 XY= 4.7221 XZ= -2.6286 YZ= -6.9521 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3159 YY= 2.1469 ZZ= 0.1690 XY= 4.7221 XZ= -2.6286 YZ= -6.9521 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1901 YYY= 44.3464 ZZZ= -19.2389 XYY= -2.4901 XXY= -9.8998 XXZ= -1.7720 XZZ= -13.1780 YZZ= 13.1065 YYZ= -3.8104 XYZ= -10.8010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1890.0376 YYYY= -965.3136 ZZZZ= -427.8844 XXXY= 22.4569 XXXZ= -2.5551 YYYX= 9.3889 YYYZ= -36.5817 ZZZX= 12.6988 ZZZY= -13.1508 XXYY= -492.8979 XXZZ= -387.0638 YYZZ= -248.4490 XXYZ= -12.7353 YYXZ= 2.0118 ZZXY= 6.5690 N-N= 8.365794108063D+02 E-N=-3.197503645172D+03 KE= 6.476577385829D+02 Exact polarizability: 129.822 1.630 117.166 1.386 5.045 110.569 Approx polarizability: 110.466 -0.290 109.019 2.095 7.886 109.592 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002554 -0.000000654 -0.000005259 2 8 0.000000530 -0.000004910 -0.000003524 3 1 -0.000000102 -0.000000928 0.000002806 4 1 0.000001269 0.000002774 0.000004660 5 6 0.000000315 -0.000002091 -0.000001325 6 1 0.000000797 -0.000000794 0.000000824 7 1 0.000001558 0.000001724 -0.000003525 8 1 0.000001778 -0.000004671 -0.000002699 9 6 -0.000100508 -0.000113925 -0.000194593 10 7 0.000003830 0.000002811 -0.000003955 11 1 -0.000004401 -0.000002166 0.000001611 12 6 -0.000002569 -0.000000941 -0.000001629 13 1 -0.000001305 -0.000001725 -0.000000396 14 1 0.000001777 -0.000002016 0.000000473 15 1 0.000000713 -0.000001061 -0.000000983 16 8 0.000028820 0.000009340 0.000003476 17 1 -0.000020872 -0.000002694 -0.000001724 18 6 0.001696132 -0.000893016 -0.000430177 19 1 -0.000447576 -0.001236784 -0.001138238 20 1 -0.000112979 0.002370488 -0.000740007 21 1 -0.001173845 -0.000159603 0.002396537 22 8 0.000046813 0.000169143 0.000172256 23 8 0.000080501 -0.000133072 -0.000054885 24 1 -0.000008012 -0.000002727 0.000018599 25 7 0.000009701 0.000009346 -0.000003714 26 1 -0.000006552 0.000012458 -0.000008486 27 6 -0.000010708 -0.000004225 0.000001530 28 1 0.000009952 -0.000010503 0.000007306 29 1 0.000004580 0.000000919 -0.000015743 30 1 -0.000002191 -0.000000495 0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396537 RMS 0.000475665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07317 0.00016 0.00031 0.00063 0.00082 Eigenvalues --- 0.00098 0.00114 0.00135 0.00158 0.00209 Eigenvalues --- 0.00227 0.00290 0.00423 0.00608 0.00776 Eigenvalues --- 0.00855 0.01147 0.01378 0.01436 0.01731 Eigenvalues --- 0.02352 0.02893 0.03174 0.03391 0.03889 Eigenvalues --- 0.04337 0.04492 0.04757 0.04956 0.05280 Eigenvalues --- 0.05687 0.06477 0.07135 0.07842 0.08154 Eigenvalues --- 0.08295 0.08903 0.09547 0.09581 0.09801 Eigenvalues --- 0.09951 0.10218 0.10460 0.10650 0.11410 Eigenvalues --- 0.11907 0.12696 0.13464 0.14570 0.15365 Eigenvalues --- 0.15743 0.17316 0.17668 0.19272 0.21484 Eigenvalues --- 0.23077 0.23768 0.24298 0.29004 0.32638 Eigenvalues --- 0.39537 0.40740 0.44260 0.53157 0.62329 Eigenvalues --- 0.64555 0.65237 0.72666 0.76454 0.77489 Eigenvalues --- 0.80859 0.82965 0.83668 0.85143 0.86189 Eigenvalues --- 0.87005 0.89762 0.94244 1.05858 1.07632 Eigenvalues --- 1.10022 1.11227 1.16518 1.37512 Eigenvectors required to have negative eigenvalues: X3 Y2 Y1 Y3 Z1 1 0.59149 -0.40690 0.33434 0.30588 -0.29586 Z2 Z3 Y4 Z4 X17 1 0.23333 0.14244 -0.13168 0.10755 -0.09590 RFO step: Lambda0=4.204232101D-11 Lambda=-4.98051729D-05. Linear search not attempted -- option 19 set. B after Tr= 0.000067 0.000429 -0.000260 Rot= 1.000000 -0.000095 -0.000030 -0.000038 Ang= -0.01 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.86798 0.00000 0.00000 0.00011 0.00029 -2.86769 Y1 -1.58993 -0.00000 0.00000 -0.00048 -0.00024 -1.59017 Z1 -0.18252 -0.00001 0.00000 0.00028 -0.00011 -0.18263 X2 -3.25355 0.00000 0.00000 -0.00082 -0.00099 -3.25454 Y2 1.21836 -0.00000 0.00000 0.00080 0.00141 1.21976 Z2 -2.25946 -0.00000 0.00000 0.00210 0.00227 -2.25719 X3 -1.19812 -0.00000 0.00000 -0.00020 -0.00046 -1.19858 Y3 2.42906 -0.00000 0.00000 -0.00095 -0.00020 2.42886 Z3 -2.18814 0.00000 0.00000 0.00219 0.00247 -2.18567 X4 -3.46612 0.00000 0.00000 -0.00180 -0.00201 -3.46813 Y4 0.50312 0.00000 0.00000 0.00199 0.00290 0.50602 Z4 -3.91332 0.00000 0.00000 0.00172 0.00177 -3.91155 X5 -5.59841 0.00000 0.00000 0.00042 0.00066 -5.59775 Y5 -2.37426 -0.00000 0.00000 -0.00149 -0.00147 -2.37573 Z5 -0.10902 -0.00000 0.00000 0.00017 -0.00021 -0.10923 X6 -6.16944 0.00000 0.00000 0.00030 0.00048 -6.16897 Y6 -3.01261 -0.00000 0.00000 -0.00045 -0.00012 -3.01273 Z6 -1.97976 0.00000 0.00000 -0.00014 -0.00060 -1.98036 X7 -5.78334 0.00000 0.00000 0.00118 0.00163 -5.78171 Y7 -3.94877 0.00000 0.00000 -0.00239 -0.00264 -3.95142 Z7 1.21601 -0.00000 0.00000 -0.00082 -0.00148 1.21453 X8 -6.81796 0.00000 0.00000 0.00001 0.00017 -6.81779 Y8 -0.83049 -0.00000 0.00000 -0.00231 -0.00249 -0.83298 Z8 0.48459 -0.00000 0.00000 0.00140 0.00140 0.48599 X9 4.45664 -0.00010 0.00000 -0.00018 0.00000 4.45665 Y9 -1.18839 -0.00011 0.00000 0.00311 0.00382 -1.18457 Z9 0.30750 -0.00019 0.00000 -0.00169 -0.00245 0.30505 X10 -1.84435 0.00000 0.00000 0.00012 0.00036 -1.84400 Y10 -0.60589 0.00000 0.00000 -0.00155 -0.00163 -0.60752 Z10 1.95906 -0.00000 0.00000 0.00069 0.00043 1.95948 X11 0.05500 -0.00000 0.00000 0.00026 0.00046 0.05546 Y11 -0.24626 -0.00000 0.00000 -0.00198 -0.00190 -0.24817 Z11 1.87441 0.00000 0.00000 0.00138 0.00107 1.87548 X12 -3.27105 -0.00000 0.00000 0.00041 0.00060 -3.27045 Y12 1.14078 -0.00000 0.00000 -0.00206 -0.00255 1.13823 Z12 3.51793 -0.00000 0.00000 0.00151 0.00167 3.51960 X13 -2.00321 -0.00000 0.00000 0.00040 0.00062 -2.00259 Y13 1.90137 -0.00000 0.00000 -0.00348 -0.00415 1.89723 Z13 4.95194 -0.00000 0.00000 0.00227 0.00249 4.95443 X14 -4.05072 0.00000 0.00000 0.00132 0.00133 -4.04940 Y14 2.71039 -0.00000 0.00000 -0.00106 -0.00140 2.70899 Z14 2.41349 0.00000 0.00000 0.00231 0.00281 2.41631 X15 -4.82168 0.00000 0.00000 -0.00017 0.00016 -4.82152 Y15 0.18474 -0.00000 0.00000 -0.00209 -0.00289 0.18185 Z15 4.48923 -0.00000 0.00000 0.00055 0.00061 4.48985 X16 -1.44143 0.00003 0.00000 0.00040 0.00061 -1.44083 Y16 -3.09208 0.00001 0.00000 0.00089 0.00151 -3.09057 Z16 -1.55489 0.00000 0.00000 -0.00099 -0.00175 -1.55664 X17 0.45070 -0.00002 0.00000 -0.00010 0.00009 0.45080 Y17 -2.77009 -0.00000 0.00000 0.00427 0.00500 -2.76510 Z17 -1.34534 -0.00000 0.00000 -0.00383 -0.00464 -1.34998 X18 7.24147 0.00170 0.00000 -0.00164 -0.00140 7.24007 Y18 -1.72510 -0.00089 0.00000 -0.00159 -0.00074 -1.72585 Z18 0.74281 -0.00043 0.00000 0.00033 -0.00070 0.74211 X19 8.05359 -0.00045 0.00000 0.00288 0.00310 8.05670 Y19 -0.39578 -0.00124 0.00000 -0.00109 -0.00044 -0.39622 Z19 2.09484 -0.00114 0.00000 -0.01028 -0.01111 2.08373 X20 7.46258 -0.00011 0.00000 -0.00679 -0.00635 7.45623 Y20 -3.66411 0.00237 0.00000 0.00946 0.01019 -3.65392 Z20 1.43633 -0.00074 0.00000 0.01148 0.01007 1.44640 X21 8.25107 -0.00117 0.00000 -0.00362 -0.00350 8.24757 Y21 -1.60084 -0.00016 0.00000 -0.01636 -0.01509 -1.61593 Z21 -1.06285 0.00240 0.00000 0.00738 0.00631 -1.05654 X22 3.31252 0.00005 0.00000 0.00005 0.00024 3.31276 Y22 -2.61380 0.00017 0.00000 0.01073 0.01165 -2.60215 Z22 -1.20480 0.00017 0.00000 -0.00862 -0.00958 -1.21438 X23 3.46554 0.00008 0.00000 -0.00009 0.00002 3.46556 Y23 0.64683 -0.00013 0.00000 -0.00158 -0.00116 0.64566 Z23 1.46382 -0.00005 0.00000 0.00544 0.00509 1.46891 X24 1.67275 -0.00001 0.00000 0.00317 0.00272 1.67547 Y24 3.85426 -0.00000 0.00000 -0.00650 -0.00526 3.84899 Z24 -3.56141 0.00002 0.00000 0.00317 0.00355 -3.55787 X25 0.74199 0.00001 0.00000 0.00073 0.00040 0.74239 Y25 3.66438 0.00001 0.00000 -0.00191 -0.00106 3.66331 Z25 -1.89522 -0.00000 0.00000 0.00229 0.00269 -1.89253 X26 1.89047 -0.00001 0.00000 -0.00147 -0.00164 1.88882 Y26 2.63516 0.00001 0.00000 -0.00021 0.00050 2.63566 Z26 -0.68434 -0.00001 0.00000 0.00572 0.00584 -0.67849 X27 0.13874 -0.00001 0.00000 0.00108 0.00062 0.13937 Y27 6.14464 -0.00000 0.00000 0.00098 0.00157 6.14622 Z27 -0.79552 0.00000 0.00000 -0.00419 -0.00329 -0.79881 X28 -1.14441 0.00001 0.00000 0.00497 0.00436 -1.14004 Y28 7.16311 -0.00001 0.00000 -0.00029 0.00045 7.16356 Z28 -2.04438 0.00001 0.00000 -0.00916 -0.00798 -2.05236 X29 -0.80269 0.00000 0.00000 -0.00332 -0.00365 -0.80633 Y29 5.84722 0.00000 0.00000 0.00580 0.00597 5.85319 Z29 1.01217 -0.00002 0.00000 -0.00573 -0.00483 1.00734 X30 1.83740 -0.00000 0.00000 0.00158 0.00106 1.83846 Y30 7.27095 -0.00000 0.00000 -0.00016 0.00051 7.27146 Z30 -0.48615 0.00000 0.00000 -0.00282 -0.00180 -0.48795 Item Value Threshold Converged? Maximum Force 0.002397 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.015095 0.001800 NO RMS Displacement 0.003904 0.001200 NO Predicted change in Energy=-2.494635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517516 -0.841483 -0.096645 2 8 0 -1.722227 0.645472 -1.194453 3 1 0 -0.634259 1.285299 -1.156607 4 1 0 -1.835256 0.267772 -2.069904 5 6 0 -2.962202 -1.257183 -0.057800 6 1 0 -3.264478 -1.594267 -1.047964 7 1 0 -3.059549 -2.090999 0.642700 8 1 0 -3.607818 -0.440794 0.257175 9 6 0 2.358355 -0.626847 0.161423 10 7 0 -0.975801 -0.321485 1.036912 11 1 0 0.029346 -0.131325 0.992460 12 6 0 -1.730648 0.602325 1.862493 13 1 0 -1.059724 1.003970 2.621772 14 1 0 -2.142849 1.433535 1.278655 15 1 0 -2.551439 0.096233 2.375924 16 8 0 -0.762453 -1.635462 -0.823740 17 1 0 0.238551 -1.463226 -0.714380 18 6 0 3.831282 -0.913278 0.392706 19 1 0 4.263419 -0.209670 1.102660 20 1 0 3.945665 -1.933570 0.765403 21 1 0 4.364429 -0.855116 -0.559098 22 8 0 1.753039 -1.376997 -0.642622 23 8 0 1.833893 0.341671 0.777313 24 1 0 0.886623 2.036800 -1.882742 25 7 0 0.392857 1.938542 -1.001484 26 1 0 0.999523 1.394729 -0.359042 27 6 0 0.073750 3.252439 -0.422711 28 1 0 -0.603286 3.790792 -1.086062 29 1 0 -0.426693 3.097377 0.533062 30 1 0 0.972871 3.847891 -0.258215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.859603 0.000000 3 H 2.535126 1.262729 0.000000 4 H 2.285860 0.960129 1.819854 0.000000 5 C 1.503807 2.539609 3.618136 2.764789 0.000000 6 H 2.126868 2.723312 3.901507 2.560122 1.088770 7 H 2.117969 3.556942 4.529783 3.797488 1.093356 8 H 2.157569 2.615846 3.717557 3.009873 1.087437 9 C 3.890378 4.484233 3.788040 4.833792 5.362249 10 N 1.359708 2.543845 2.740426 3.276919 2.453511 11 H 2.020706 2.907577 2.658136 3.607505 3.364515 12 C 2.442995 3.057261 3.283822 3.947988 2.943131 13 H 3.317387 3.889859 3.812652 4.811992 3.989028 14 H 2.730970 2.629492 2.868504 3.558998 3.114067 15 H 2.839350 3.706325 4.191448 4.506410 2.814867 16 O 1.314986 2.502249 2.942461 2.515180 2.359799 17 H 1.962634 2.919199 2.917491 3.022330 3.273892 18 C 5.371616 5.982494 5.212981 6.290388 6.817085 19 H 5.937738 6.468072 5.597006 6.891078 7.392804 20 H 5.637563 6.528207 5.918695 6.804699 6.989548 21 H 5.900111 6.301017 5.470399 6.479159 7.354759 22 O 3.358778 4.058616 3.612643 4.197411 4.752880 23 O 3.660000 4.077517 3.274486 4.644865 5.124088 24 H 4.153858 3.035726 1.845293 3.251633 5.384625 25 N 3.492391 2.486533 1.227093 2.982865 4.728596 26 H 3.377125 2.944014 1.821353 3.497578 4.776887 27 C 4.404389 3.258434 2.215743 3.907146 5.448564 28 H 4.824182 3.340182 2.506677 3.859710 5.666026 29 H 4.135340 3.267193 2.486301 4.094649 5.073471 30 H 5.312095 4.289007 3.155448 4.897453 6.448778 6 7 8 9 10 6 H 0.000000 7 H 1.774002 0.000000 8 H 1.775323 1.781125 0.000000 9 C 5.832218 5.632855 5.969841 0.000000 10 N 3.347346 2.761990 2.747679 3.460682 0.000000 11 H 4.141594 3.674769 3.723624 2.521993 1.023941 12 C 3.955807 3.241584 2.681214 4.596133 1.450793 13 H 5.007867 4.182685 3.764498 4.516209 2.067765 14 H 3.979798 3.696907 2.588951 5.074861 2.121447 15 H 3.884485 2.836587 2.427639 5.434421 2.109521 16 O 2.512389 2.763080 3.269817 3.424514 2.287811 17 H 3.521315 3.621219 4.096808 2.441339 2.417695 18 C 7.272488 6.995218 7.455321 1.518238 4.886027 19 H 7.950568 7.574750 7.919889 2.165463 5.240826 20 H 7.442417 7.008057 7.716332 2.142865 5.185881 21 H 7.680205 7.621494 8.024629 2.143732 5.599112 22 O 5.038549 5.032182 5.515876 1.255238 3.373648 23 O 5.750902 5.466423 5.522229 1.261906 2.898542 24 H 5.577915 6.244106 5.560370 3.666009 4.189810 25 N 5.085175 5.555147 4.821915 3.434640 3.337066 26 H 5.252657 5.443331 4.997645 2.490798 2.965802 27 C 5.918215 6.285300 5.258912 4.539767 4.000624 28 H 6.006850 6.604340 5.360766 5.462880 4.642909 29 H 5.706504 5.819209 4.765954 4.665238 3.499143 30 H 6.942327 7.234810 6.296122 4.703078 4.781043 11 12 13 14 15 11 H 0.000000 12 C 2.095895 0.000000 13 H 2.264867 1.089937 0.000000 14 H 2.692420 1.096215 1.778103 0.000000 15 H 2.937040 1.092446 1.763418 1.777448 0.000000 16 O 2.487560 3.627800 4.350462 3.967908 4.054267 17 H 2.175093 3.845064 4.347699 4.246702 4.445890 18 C 3.927578 5.949150 5.706707 6.479404 6.759541 19 H 4.236232 6.096353 5.667140 6.615993 6.939530 20 H 4.317082 6.313073 6.093370 6.976447 6.994729 21 H 4.660917 6.718496 6.557100 7.138621 7.572889 22 O 2.682593 4.725397 4.923099 5.173812 5.459904 23 O 1.877873 3.735172 3.494809 4.154273 4.674071 24 H 3.701686 4.789009 5.014544 4.419961 5.807091 25 N 2.896947 3.807507 4.013901 3.447299 4.844571 26 H 2.257575 3.607902 3.643960 3.543735 4.666419 27 C 3.668043 3.937145 3.950855 3.334122 4.968462 28 H 4.483690 4.486785 4.660767 3.676792 5.424981 29 H 3.292952 3.113353 3.024201 2.503890 4.113095 30 H 4.276516 4.726533 4.529200 4.230696 5.782248 16 17 18 19 20 16 O 0.000000 17 H 1.021584 0.000000 18 C 4.806630 3.799447 0.000000 19 H 5.568060 4.590491 1.088963 0.000000 20 H 4.978014 4.019164 1.092237 1.785089 0.000000 21 H 5.192677 4.173342 1.092501 1.785565 1.758616 22 O 2.535213 1.518637 2.367706 3.272716 2.664567 23 O 3.635029 2.833359 2.390059 2.512454 3.104262 24 H 4.162504 3.746365 4.748857 5.036070 5.668708 25 N 3.760298 3.417348 4.679681 4.901376 5.544149 26 H 3.535895 2.978800 3.729729 3.919654 4.584943 27 C 4.975101 4.727550 5.668964 5.645023 6.580124 28 H 5.434921 5.333999 6.631773 6.669259 7.542492 29 H 4.934917 4.774700 5.851103 5.766989 6.669477 30 H 5.779128 5.381011 5.591328 5.398472 6.581079 21 22 23 24 25 21 H 0.000000 22 O 2.664337 0.000000 23 O 3.101919 2.230823 0.000000 24 H 4.712785 3.733977 3.293429 0.000000 25 N 4.875819 3.601621 2.791183 1.014926 0.000000 26 H 4.052704 2.886289 1.759662 1.657305 1.037549 27 C 5.941425 4.929508 3.607039 2.066454 1.470759 28 H 6.822047 5.696924 4.616107 2.435367 2.104823 29 H 6.306335 5.114048 3.572650 2.947157 2.090309 30 H 5.806158 5.296781 3.755963 2.434456 2.129431 26 27 28 29 30 26 H 0.000000 27 C 2.076583 0.000000 28 H 2.972990 1.090062 0.000000 29 H 2.393523 1.089950 1.770190 0.000000 30 H 2.455378 1.090890 1.781252 1.774308 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469391 -0.995948 -0.129753 2 8 0 -1.793517 0.557834 -1.098683 3 1 0 -0.751118 1.266207 -1.020596 4 1 0 -1.895518 0.245872 -2.000971 5 6 0 -2.881571 -1.512424 -0.108842 6 1 0 -3.177073 -1.787747 -1.119928 7 1 0 -2.909983 -2.405321 0.521519 8 1 0 -3.575766 -0.771090 0.279795 9 6 0 2.386733 -0.535325 0.100838 10 7 0 -0.945037 -0.533883 1.036589 11 1 0 0.043936 -0.271618 0.996498 12 6 0 -1.746784 0.265055 1.944169 13 1 0 -1.091877 0.648913 2.726289 14 1 0 -2.224495 1.110579 1.435673 15 1 0 -2.522352 -0.336815 2.423426 16 8 0 -0.674581 -1.673816 -0.928477 17 1 0 0.314105 -1.442204 -0.816722 18 6 0 3.879470 -0.737028 0.290845 19 1 0 4.274791 -0.065444 1.051461 20 1 0 4.069356 -1.773944 0.576732 21 1 0 4.391093 -0.564678 -0.658942 22 8 0 1.820220 -1.257498 -0.755405 23 8 0 1.808181 0.341109 0.800514 24 1 0 0.702485 2.177879 -1.699564 25 7 0 0.231669 1.974142 -0.823837 26 1 0 0.884811 1.423047 -0.235444 27 6 0 -0.166169 3.211215 -0.134991 28 1 0 -0.889493 3.753716 -0.743867 29 1 0 -0.638509 2.944461 0.810380 30 1 0 0.693030 3.852068 0.067802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9598870 0.5955452 0.4735338 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.6889799938 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 836.6678714237 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= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000327 0.000009 0.000288 Ang= -0.05 deg. 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= 13751643. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2140. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2139 399. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2140. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 2140 1615. Error on total polarization charges = 0.00566 SCF Done: E(RwB97XD) = -649.903017657 A.U. after 13 cycles NFock= 13 Conv=0.84D-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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.69D+01 1.56D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 3.81D+00 3.57D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 7.48D-02 2.86D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.63D-04 2.65D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.98D-06 1.64D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.47D-08 1.09D-05. 82 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.50D-11 9.54D-07. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.53D-13 4.98D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.70D-15 4.84D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 641 with 93 vectors. Isotropic polarizability for W= 0.000000 119.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24839 -19.21514 -19.19018 -19.19015 -14.46918 Alpha occ. eigenvalues -- -14.43349 -10.42510 -10.37596 -10.32462 -10.31004 Alpha occ. eigenvalues -- -10.28122 -10.26226 -1.17461 -1.14120 -1.07204 Alpha occ. eigenvalues -- -1.04765 -1.03119 -1.02054 -0.85221 -0.81272 Alpha occ. eigenvalues -- -0.79741 -0.79322 -0.69516 -0.65446 -0.63553 Alpha occ. eigenvalues -- -0.62333 -0.59511 -0.57813 -0.57437 -0.55756 Alpha occ. eigenvalues -- -0.52907 -0.52382 -0.52172 -0.51755 -0.51179 Alpha occ. eigenvalues -- -0.50643 -0.48598 -0.48304 -0.48062 -0.46818 Alpha occ. eigenvalues -- -0.46607 -0.46302 -0.44373 -0.43232 -0.37058 Alpha occ. eigenvalues -- -0.36445 -0.34627 -0.33863 -0.33054 -0.32450 Alpha virt. eigenvalues -- 0.10221 0.11555 0.11932 0.13387 0.13880 Alpha virt. eigenvalues -- 0.15117 0.16713 0.17164 0.17896 0.18598 Alpha virt. eigenvalues -- 0.19735 0.20726 0.20778 0.21351 0.22084 Alpha virt. eigenvalues -- 0.23224 0.23975 0.24540 0.26303 0.27355 Alpha virt. eigenvalues -- 0.29117 0.30707 0.31450 0.33938 0.35501 Alpha virt. eigenvalues -- 0.36620 0.37746 0.38235 0.39049 0.40196 Alpha virt. eigenvalues -- 0.41022 0.41338 0.41390 0.42144 0.43789 Alpha virt. eigenvalues -- 0.45371 0.46616 0.48047 0.48716 0.51092 Alpha virt. eigenvalues -- 0.51590 0.52189 0.54568 0.55817 0.57126 Alpha virt. eigenvalues -- 0.58406 0.59678 0.60673 0.62345 0.62596 Alpha virt. eigenvalues -- 0.63440 0.64787 0.65657 0.66276 0.67038 Alpha virt. eigenvalues -- 0.67292 0.67773 0.67853 0.68616 0.69408 Alpha virt. eigenvalues -- 0.69854 0.71131 0.72168 0.75328 0.75881 Alpha virt. eigenvalues -- 0.77679 0.78187 0.80085 0.83612 0.84527 Alpha virt. eigenvalues -- 0.86663 0.87661 0.87802 0.89858 0.92584 Alpha virt. eigenvalues -- 0.93940 0.95195 0.97566 1.00922 1.02203 Alpha virt. eigenvalues -- 1.04411 1.06826 1.07961 1.11393 1.12333 Alpha virt. eigenvalues -- 1.13624 1.15556 1.17746 1.21336 1.21418 Alpha virt. eigenvalues -- 1.23540 1.24702 1.27099 1.29816 1.31291 Alpha virt. eigenvalues -- 1.33052 1.33736 1.39257 1.39927 1.43454 Alpha virt. eigenvalues -- 1.44324 1.45858 1.48007 1.50028 1.51002 Alpha virt. eigenvalues -- 1.51387 1.52439 1.53512 1.54449 1.54884 Alpha virt. eigenvalues -- 1.54969 1.56933 1.57503 1.58360 1.59473 Alpha virt. eigenvalues -- 1.59928 1.60119 1.60525 1.61572 1.62917 Alpha virt. eigenvalues -- 1.63338 1.65099 1.66182 1.66509 1.67334 Alpha virt. eigenvalues -- 1.69402 1.71714 1.73276 1.74320 1.76361 Alpha virt. eigenvalues -- 1.77795 1.79556 1.81926 1.82010 1.84736 Alpha virt. eigenvalues -- 1.87039 1.87730 1.89538 1.91601 1.92386 Alpha virt. eigenvalues -- 1.92904 1.93767 1.94235 1.96197 1.98090 Alpha virt. eigenvalues -- 2.00748 2.01328 2.01918 2.05570 2.08481 Alpha virt. eigenvalues -- 2.09803 2.13468 2.15305 2.15954 2.18053 Alpha virt. eigenvalues -- 2.19606 2.22089 2.23160 2.24520 2.25800 Alpha virt. eigenvalues -- 2.27267 2.29885 2.34024 2.38814 2.40613 Alpha virt. eigenvalues -- 2.42047 2.44599 2.45576 2.47419 2.48047 Alpha virt. eigenvalues -- 2.49074 2.49965 2.51318 2.53501 2.53744 Alpha virt. eigenvalues -- 2.54219 2.55373 2.55759 2.56920 2.59751 Alpha virt. eigenvalues -- 2.60353 2.61438 2.63659 2.63882 2.64964 Alpha virt. eigenvalues -- 2.65303 2.66361 2.67859 2.68795 2.71597 Alpha virt. eigenvalues -- 2.73298 2.73921 2.76618 2.79389 2.79965 Alpha virt. eigenvalues -- 2.82324 2.84549 2.85396 2.88306 2.90986 Alpha virt. eigenvalues -- 2.92801 2.96325 2.97023 2.99930 3.01307 Alpha virt. eigenvalues -- 3.02977 3.04297 3.07257 3.11207 3.14973 Alpha virt. eigenvalues -- 3.16293 3.17261 3.19117 3.22075 3.24618 Alpha virt. eigenvalues -- 3.26786 3.27414 3.29541 3.35384 3.39636 Alpha virt. eigenvalues -- 3.39966 3.42660 3.44816 3.47910 3.49510 Alpha virt. eigenvalues -- 3.57278 3.62619 3.65739 3.73251 3.74574 Alpha virt. eigenvalues -- 3.84222 3.87534 3.88387 3.89154 3.89346 Alpha virt. eigenvalues -- 3.89708 3.91012 3.95608 3.96277 3.99258 Alpha virt. eigenvalues -- 4.02511 4.10729 4.15436 4.24631 4.28525 Alpha virt. eigenvalues -- 4.64265 4.81114 4.90968 4.95717 4.98346 Alpha virt. eigenvalues -- 5.02808 5.05634 5.11901 5.14823 5.19248 Alpha virt. eigenvalues -- 5.26506 5.46115 5.49962 5.68767 5.77840 Alpha virt. eigenvalues -- 5.93921 5.99938 23.84975 23.93405 23.99694 Alpha virt. eigenvalues -- 24.02916 24.06687 24.07071 35.66883 35.73594 Alpha virt. eigenvalues -- 50.05537 50.08465 50.11597 50.16506 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.705920 0.089798 -0.008750 -0.011217 0.342497 -0.023642 2 O 0.089798 8.276600 0.169878 0.295409 -0.039555 0.000112 3 H -0.008750 0.169878 0.349406 -0.013344 0.002784 -0.000228 4 H -0.011217 0.295409 -0.013344 0.442859 -0.002434 0.001115 5 C 0.342497 -0.039555 0.002784 -0.002434 4.916423 0.394947 6 H -0.023642 0.000112 -0.000228 0.001115 0.394947 0.519309 7 H -0.040756 0.004814 -0.000330 -0.000200 0.395608 -0.016022 8 H -0.022574 0.001669 -0.000083 -0.000182 0.397997 -0.019895 9 C 0.004225 -0.000341 0.000926 -0.000028 0.000081 -0.000003 10 N 0.384573 -0.053084 0.000712 0.004368 -0.072539 0.005536 11 H -0.031756 0.003549 0.000506 -0.000420 0.004098 -0.000119 12 C -0.057423 -0.003949 -0.000495 0.000106 -0.005385 0.000103 13 H 0.006057 -0.000096 -0.000104 0.000025 0.000087 0.000006 14 H -0.013031 0.015193 -0.001979 -0.000651 -0.003538 0.000190 15 H -0.005778 -0.000759 0.000132 0.000008 0.003945 -0.000048 16 O 0.384514 -0.050597 0.004665 0.007453 -0.057785 0.003288 17 H -0.035251 0.005367 0.000755 0.000069 0.002320 0.000201 18 C 0.000096 -0.000002 0.000038 -0.000000 0.000001 0.000000 19 H -0.000008 0.000000 -0.000007 0.000000 -0.000000 -0.000000 20 H -0.000005 0.000000 -0.000002 0.000000 -0.000000 -0.000000 21 H -0.000008 0.000000 0.000001 -0.000000 -0.000000 -0.000000 22 O 0.002314 -0.000080 0.000599 -0.000051 0.000016 0.000012 23 O 0.001128 -0.000027 -0.000470 -0.000018 0.000004 0.000004 24 H -0.000046 0.002787 -0.007117 -0.000207 -0.000007 -0.000000 25 N 0.001091 -0.113621 0.193199 0.007771 0.000037 0.000028 26 H 0.002111 0.001193 -0.010529 0.000187 0.000023 -0.000006 27 C 0.000038 0.006416 -0.022165 -0.000405 -0.000010 -0.000001 28 H 0.000015 0.001993 -0.004441 0.000129 0.000004 -0.000001 29 H 0.000174 0.000160 -0.003253 -0.000018 -0.000005 -0.000001 30 H -0.000022 -0.000199 0.003473 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040756 -0.022574 0.004225 0.384573 -0.031756 -0.057423 2 O 0.004814 0.001669 -0.000341 -0.053084 0.003549 -0.003949 3 H -0.000330 -0.000083 0.000926 0.000712 0.000506 -0.000495 4 H -0.000200 -0.000182 -0.000028 0.004368 -0.000420 0.000106 5 C 0.395608 0.397997 0.000081 -0.072539 0.004098 -0.005385 6 H -0.016022 -0.019895 -0.000003 0.005536 -0.000119 0.000103 7 H 0.530589 -0.021054 -0.000002 0.002347 0.000022 -0.000801 8 H -0.021054 0.524224 0.000001 -0.003233 -0.000251 0.001692 9 C -0.000002 0.000001 4.537663 -0.001257 -0.007698 0.000357 10 N 0.002347 -0.003233 -0.001257 6.663364 0.342412 0.296747 11 H 0.000022 -0.000251 -0.007698 0.342412 0.421131 -0.032523 12 C -0.000801 0.001692 0.000357 0.296747 -0.032523 4.812745 13 H -0.000079 0.000492 0.000018 -0.020078 -0.011010 0.405795 14 H 0.000674 -0.000316 0.000014 -0.045961 0.003568 0.405037 15 H -0.000254 -0.001887 -0.000013 -0.035432 0.002848 0.413488 16 O 0.000675 0.003524 0.001562 -0.059099 -0.003303 0.003045 17 H -0.000286 -0.000172 -0.015003 0.000214 0.005331 -0.000460 18 C -0.000000 0.000000 0.326389 -0.000308 0.002779 0.000004 19 H -0.000000 -0.000000 -0.035225 0.000027 -0.000072 -0.000002 20 H 0.000000 -0.000000 -0.027010 0.000052 -0.000558 0.000001 21 H -0.000000 -0.000000 -0.025734 0.000003 0.000023 -0.000000 22 O 0.000009 0.000011 0.484158 0.000373 -0.001564 0.000041 23 O -0.000001 0.000002 0.459454 -0.027845 0.066627 -0.000402 24 H -0.000001 -0.000001 0.000585 -0.000007 0.000145 0.000008 25 N 0.000035 0.000003 0.001585 -0.000218 -0.000213 0.000335 26 H -0.000005 -0.000002 -0.013354 0.001938 -0.002701 -0.000384 27 C -0.000001 0.000018 0.000247 -0.000402 -0.000245 -0.000545 28 H -0.000001 0.000010 -0.000023 0.000074 -0.000065 -0.000075 29 H -0.000002 -0.000023 -0.000014 0.000434 0.000131 0.001255 30 H 0.000000 0.000001 0.000050 -0.000008 -0.000049 0.000018 13 14 15 16 17 18 1 C 0.006057 -0.013031 -0.005778 0.384514 -0.035251 0.000096 2 O -0.000096 0.015193 -0.000759 -0.050597 0.005367 -0.000002 3 H -0.000104 -0.001979 0.000132 0.004665 0.000755 0.000038 4 H 0.000025 -0.000651 0.000008 0.007453 0.000069 -0.000000 5 C 0.000087 -0.003538 0.003945 -0.057785 0.002320 0.000001 6 H 0.000006 0.000190 -0.000048 0.003288 0.000201 0.000000 7 H -0.000079 0.000674 -0.000254 0.000675 -0.000286 -0.000000 8 H 0.000492 -0.000316 -0.001887 0.003524 -0.000172 0.000000 9 C 0.000018 0.000014 -0.000013 0.001562 -0.015003 0.326389 10 N -0.020078 -0.045961 -0.035432 -0.059099 0.000214 -0.000308 11 H -0.011010 0.003568 0.002848 -0.003303 0.005331 0.002779 12 C 0.405795 0.405037 0.413488 0.003045 -0.000460 0.000004 13 H 0.525671 -0.026929 -0.021233 -0.000173 0.000011 0.000001 14 H -0.026929 0.580358 -0.039815 0.000118 0.000058 -0.000002 15 H -0.021233 -0.039815 0.545388 0.000001 -0.000059 -0.000001 16 O -0.000173 0.000118 0.000001 7.877407 0.297905 -0.000132 17 H 0.000011 0.000058 -0.000059 0.297905 0.333835 0.002263 18 C 0.000001 -0.000002 -0.000001 -0.000132 0.002263 5.009264 19 H 0.000002 0.000000 0.000000 0.000012 -0.000214 0.382723 20 H -0.000002 0.000000 0.000000 0.000012 0.000000 0.390900 21 H 0.000000 -0.000000 0.000000 0.000008 -0.000024 0.389442 22 O 0.000014 -0.000011 -0.000001 -0.045355 0.104057 -0.090815 23 O 0.001145 -0.000172 -0.000082 -0.000163 0.001506 -0.085028 24 H 0.000001 -0.000037 0.000001 -0.000079 0.000132 0.000017 25 N 0.000009 0.000578 0.000002 -0.000479 -0.000106 -0.000373 26 H 0.000076 -0.000686 0.000069 -0.000356 0.000923 0.001571 27 C 0.000053 0.000872 0.000032 0.000012 -0.000035 0.000020 28 H 0.000007 0.000028 -0.000002 0.000006 -0.000011 -0.000001 29 H 0.000511 -0.000742 0.000126 -0.000014 0.000025 0.000007 30 H -0.000011 0.000162 -0.000003 0.000001 -0.000010 -0.000007 19 20 21 22 23 24 1 C -0.000008 -0.000005 -0.000008 0.002314 0.001128 -0.000046 2 O 0.000000 0.000000 0.000000 -0.000080 -0.000027 0.002787 3 H -0.000007 -0.000002 0.000001 0.000599 -0.000470 -0.007117 4 H 0.000000 0.000000 -0.000000 -0.000051 -0.000018 -0.000207 5 C -0.000000 -0.000000 -0.000000 0.000016 0.000004 -0.000007 6 H -0.000000 -0.000000 -0.000000 0.000012 0.000004 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000011 0.000002 -0.000001 9 C -0.035225 -0.027010 -0.025734 0.484158 0.459454 0.000585 10 N 0.000027 0.000052 0.000003 0.000373 -0.027845 -0.000007 11 H -0.000072 -0.000558 0.000023 -0.001564 0.066627 0.000145 12 C -0.000002 0.000001 -0.000000 0.000041 -0.000402 0.000008 13 H 0.000002 -0.000002 0.000000 0.000014 0.001145 0.000001 14 H 0.000000 0.000000 -0.000000 -0.000011 -0.000172 -0.000037 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000082 0.000001 16 O 0.000012 0.000012 0.000008 -0.045355 -0.000163 -0.000079 17 H -0.000214 0.000000 -0.000024 0.104057 0.001506 0.000132 18 C 0.382723 0.390900 0.389442 -0.090815 -0.085028 0.000017 19 H 0.550233 -0.018721 -0.019475 0.005183 0.012121 -0.000015 20 H -0.018721 0.532728 -0.019328 0.004105 0.001862 -0.000002 21 H -0.019475 -0.019328 0.539589 0.003981 0.001481 0.000008 22 O 0.005183 0.004105 0.003981 8.140503 -0.097885 0.000265 23 O 0.012121 0.001862 0.001481 -0.097885 8.165021 -0.000039 24 H -0.000015 -0.000002 0.000008 0.000265 -0.000039 0.437204 25 N 0.000009 -0.000005 0.000112 0.001015 -0.035863 0.360812 26 H 0.000129 0.000123 -0.000760 0.000467 0.072717 -0.018425 27 C -0.000002 -0.000001 -0.000002 0.000014 0.001042 -0.029144 28 H 0.000000 -0.000000 0.000000 -0.000001 -0.000056 -0.004817 29 H -0.000002 -0.000000 -0.000000 -0.000005 0.000568 0.006787 30 H 0.000008 0.000000 -0.000000 -0.000002 0.000275 -0.005275 25 26 27 28 29 30 1 C 0.001091 0.002111 0.000038 0.000015 0.000174 -0.000022 2 O -0.113621 0.001193 0.006416 0.001993 0.000160 -0.000199 3 H 0.193199 -0.010529 -0.022165 -0.004441 -0.003253 0.003473 4 H 0.007771 0.000187 -0.000405 0.000129 -0.000018 -0.000000 5 C 0.000037 0.000023 -0.000010 0.000004 -0.000005 0.000000 6 H 0.000028 -0.000006 -0.000001 -0.000001 -0.000001 0.000000 7 H 0.000035 -0.000005 -0.000001 -0.000001 -0.000002 0.000000 8 H 0.000003 -0.000002 0.000018 0.000010 -0.000023 0.000001 9 C 0.001585 -0.013354 0.000247 -0.000023 -0.000014 0.000050 10 N -0.000218 0.001938 -0.000402 0.000074 0.000434 -0.000008 11 H -0.000213 -0.002701 -0.000245 -0.000065 0.000131 -0.000049 12 C 0.000335 -0.000384 -0.000545 -0.000075 0.001255 0.000018 13 H 0.000009 0.000076 0.000053 0.000007 0.000511 -0.000011 14 H 0.000578 -0.000686 0.000872 0.000028 -0.000742 0.000162 15 H 0.000002 0.000069 0.000032 -0.000002 0.000126 -0.000003 16 O -0.000479 -0.000356 0.000012 0.000006 -0.000014 0.000001 17 H -0.000106 0.000923 -0.000035 -0.000011 0.000025 -0.000010 18 C -0.000373 0.001571 0.000020 -0.000001 0.000007 -0.000007 19 H 0.000009 0.000129 -0.000002 0.000000 -0.000002 0.000008 20 H -0.000005 0.000123 -0.000001 -0.000000 -0.000000 0.000000 21 H 0.000112 -0.000760 -0.000002 0.000000 -0.000000 -0.000000 22 O 0.001015 0.000467 0.000014 -0.000001 -0.000005 -0.000002 23 O -0.035863 0.072717 0.001042 -0.000056 0.000568 0.000275 24 H 0.360812 -0.018425 -0.029144 -0.004817 0.006787 -0.005275 25 N 6.564401 0.315718 0.267294 -0.027688 -0.030280 -0.024560 26 H 0.315718 0.411392 -0.032241 0.006758 -0.005519 -0.005999 27 C 0.267294 -0.032241 4.811562 0.410132 0.408770 0.411709 28 H -0.027688 0.006758 0.410132 0.522674 -0.022922 -0.025095 29 H -0.030280 -0.005519 0.408770 -0.022922 0.519064 -0.025022 30 H -0.024560 -0.005999 0.411709 -0.025095 -0.025022 0.526181 Mulliken charges: 1 1 C 0.325717 2 O -0.612626 3 H 0.346223 4 H 0.269675 5 C -0.279615 6 H 0.135114 7 H 0.145023 8 H 0.140031 9 C 0.308391 10 N -0.383702 11 H 0.239378 12 C -0.238335 13 H 0.139734 14 H 0.127021 15 H 0.139327 16 O -0.366673 17 H 0.296660 18 C -0.328846 19 H 0.123297 20 H 0.135850 21 H 0.130685 22 O -0.511366 23 O -0.536906 24 H 0.256470 25 N -0.480628 26 H 0.275570 27 C -0.233032 28 H 0.143370 29 H 0.149808 30 H 0.144386 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.325717 2 O -0.342951 5 C 0.140552 9 C 0.308391 10 N -0.144324 12 C 0.167747 16 O -0.070013 18 C 0.060986 22 O -0.511366 23 O -0.536906 25 N 0.397635 27 C 0.204532 APT charges: 1 1 C 1.723270 2 O -1.259055 3 H 0.808144 4 H 0.244681 5 C -0.075485 6 H 0.026094 7 H 0.002447 8 H 0.025790 9 C 1.408880 10 N -0.952573 11 H 0.387316 12 C 0.373912 13 H 0.013727 14 H -0.034871 15 H -0.024730 16 O -1.134030 17 H 0.764326 18 C -0.096867 19 H -0.006610 20 H 0.008086 21 H 0.007652 22 O -1.166377 23 O -1.223328 24 H 0.182640 25 N -0.725426 26 H 0.423857 27 C 0.300253 28 H -0.000411 29 H 0.015248 30 H -0.016561 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723270 2 O -1.014374 5 C -0.021154 9 C 1.408880 10 N -0.565257 12 C 0.328039 16 O -0.369704 18 C -0.087739 22 O -1.166377 23 O -1.223328 25 N 0.689215 27 C 0.298529 Electronic spatial extent (au): = 2690.2711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8014 Y= 5.2198 Z= -0.6266 Tot= 5.9571 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.2413 YY= -68.7992 ZZ= -70.8413 XY= 4.7053 XZ= -2.6138 YZ= -6.9530 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2807 YY= 2.1614 ZZ= 0.1193 XY= 4.7053 XZ= -2.6138 YZ= -6.9530 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9017 YYY= 44.2434 ZZZ= -19.1900 XYY= -2.3393 XXY= -9.9901 XXZ= -1.7486 XZZ= -13.2289 YZZ= 13.0968 YYZ= -3.7760 XYZ= -10.8030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1887.2558 YYYY= -964.7652 ZZZZ= -428.3364 XXXY= 22.1132 XXXZ= -2.2685 YYYX= 9.3257 YYYZ= -36.4731 ZZZX= 12.7189 ZZZY= -13.1730 XXYY= -492.4454 XXZZ= -387.0144 YYZZ= -248.4796 XXYZ= -12.7882 YYXZ= 2.0284 ZZXY= 6.4587 N-N= 8.366678714237D+02 E-N=-3.197691426870D+03 KE= 6.476727497317D+02 Exact polarizability: 129.729 1.627 117.012 1.416 5.044 110.525 Approx polarizability: 110.416 -0.291 108.854 2.120 7.880 109.580 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000553 -0.000000296 -0.000001758 2 8 0.000000749 -0.000000641 -0.000001260 3 1 0.000000160 -0.000000042 0.000000797 4 1 0.000000719 0.000000315 -0.000000099 5 6 0.000000626 -0.000001483 -0.000002634 6 1 0.000000596 -0.000000581 -0.000001026 7 1 0.000000399 -0.000000635 -0.000001326 8 1 -0.000000109 -0.000001053 -0.000001360 9 6 -0.000005949 -0.000000800 -0.000003956 10 7 -0.000000264 -0.000000831 -0.000001256 11 1 -0.000000402 -0.000000191 -0.000000224 12 6 -0.000001898 -0.000001383 -0.000001225 13 1 -0.000001027 -0.000000799 -0.000000178 14 1 -0.000000184 -0.000000738 -0.000000142 15 1 -0.000000472 -0.000000916 -0.000000598 16 8 0.000003710 0.000000716 -0.000001398 17 1 -0.000001086 -0.000000148 -0.000000405 18 6 -0.000014219 0.000014167 0.000001922 19 1 0.000006716 0.000006808 -0.000003818 20 1 -0.000004343 -0.000000941 0.000020316 21 1 0.000008589 -0.000016701 -0.000012002 22 8 0.000007130 0.000013683 0.000011195 23 8 0.000002556 -0.000009638 -0.000004049 24 1 -0.000001073 -0.000000002 0.000003630 25 7 0.000001568 0.000002159 0.000000366 26 1 -0.000001424 0.000001988 -0.000000491 27 6 -0.000003237 -0.000000161 0.000001279 28 1 0.000001969 -0.000002071 0.000002016 29 1 0.000000629 0.000000064 -0.000003269 30 1 -0.000000982 0.000000151 0.000000952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020316 RMS 0.000004822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07319 -0.00004 0.00013 0.00026 0.00054 Eigenvalues --- 0.00082 0.00097 0.00134 0.00157 0.00208 Eigenvalues --- 0.00230 0.00289 0.00421 0.00586 0.00774 Eigenvalues --- 0.00853 0.01144 0.01368 0.01435 0.01728 Eigenvalues --- 0.02349 0.02889 0.03167 0.03386 0.03841 Eigenvalues --- 0.04302 0.04486 0.04747 0.04932 0.05279 Eigenvalues --- 0.05684 0.06476 0.07136 0.07841 0.08151 Eigenvalues --- 0.08289 0.08881 0.09526 0.09552 0.09802 Eigenvalues --- 0.09950 0.10211 0.10424 0.10647 0.11410 Eigenvalues --- 0.11908 0.12694 0.13462 0.14570 0.15365 Eigenvalues --- 0.15746 0.17330 0.17669 0.19275 0.21485 Eigenvalues --- 0.23135 0.23771 0.24300 0.29010 0.32686 Eigenvalues --- 0.39745 0.40745 0.44271 0.53169 0.62357 Eigenvalues --- 0.64667 0.65647 0.72721 0.76926 0.78222 Eigenvalues --- 0.81178 0.83157 0.83992 0.85646 0.86217 Eigenvalues --- 0.87075 0.89782 0.94248 1.05865 1.07646 Eigenvalues --- 1.10027 1.11314 1.16534 1.37620 Eigenvectors required to have negative eigenvalues: X3 Y2 Y1 Y3 Z1 1 0.59208 -0.40677 0.33439 0.30572 -0.29542 Z2 Z3 Y4 Z4 X17 1 0.23288 0.14220 -0.13170 0.10748 -0.09570 RFO step: Lambda0=6.667305597D-13 Lambda=-5.22054011D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.154 B after Tr= 0.000627 0.001795 -0.001965 Rot= 1.000000 -0.000490 -0.000100 -0.000179 Ang= -0.06 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.86769 0.00000 0.00000 0.00218 0.00334 -2.86435 Y1 -1.59017 -0.00000 0.00000 -0.00102 -0.00007 -1.59025 Z1 -0.18263 -0.00000 0.00000 -0.00216 -0.00511 -0.18775 X2 -3.25454 0.00000 0.00000 -0.00252 -0.00278 -3.25731 Y2 1.21976 -0.00000 0.00000 0.00289 0.00572 1.22549 Z2 -2.25719 -0.00000 0.00000 0.00372 0.00360 -2.25359 X3 -1.19858 0.00000 0.00000 -0.00281 -0.00349 -1.20206 Y3 2.42886 -0.00000 0.00000 0.00202 0.00552 2.43438 Z3 -2.18567 0.00000 0.00000 0.00492 0.00558 -2.18009 X4 -3.46813 0.00000 0.00000 -0.00346 -0.00380 -3.47193 Y4 0.50602 0.00000 0.00000 0.00621 0.01059 0.51660 Z4 -3.91155 -0.00000 0.00000 0.00240 0.00163 -3.90992 X5 -5.59775 0.00000 0.00000 0.00330 0.00476 -5.59299 Y5 -2.37573 -0.00000 0.00000 -0.00481 -0.00491 -2.38064 Z5 -0.10923 -0.00000 0.00000 -0.00206 -0.00524 -0.11447 X6 -6.16897 0.00000 0.00000 0.00279 0.00410 -6.16487 Y6 -3.01273 -0.00000 0.00000 -0.00142 0.00010 -3.01263 Z6 -1.98036 -0.00000 0.00000 -0.00305 -0.00674 -1.98710 X7 -5.78171 0.00000 0.00000 0.00616 0.00845 -5.77326 Y7 -3.95142 -0.00000 0.00000 -0.00786 -0.00932 -3.96073 Z7 1.21453 -0.00000 0.00000 -0.00530 -0.00999 1.20454 X8 -6.81779 -0.00000 0.00000 0.00178 0.00281 -6.81498 Y8 -0.83298 -0.00000 0.00000 -0.00762 -0.00875 -0.84173 Z8 0.48599 -0.00000 0.00000 0.00214 0.00071 0.48670 X9 4.45665 -0.00001 0.00000 0.00171 0.00282 4.45947 Y9 -1.18457 -0.00000 0.00000 0.01130 0.01441 -1.17016 Z9 0.30505 -0.00000 0.00000 -0.00998 -0.01398 0.29107 X10 -1.84400 -0.00000 0.00000 0.00216 0.00340 -1.84060 Y10 -0.60752 -0.00000 0.00000 -0.00405 -0.00483 -0.61235 Z10 1.95948 -0.00000 0.00000 -0.00085 -0.00305 1.95644 X11 0.05546 -0.00000 0.00000 0.00209 0.00319 0.05864 Y11 -0.24817 -0.00000 0.00000 -0.00330 -0.00332 -0.25149 Z11 1.87548 -0.00000 0.00000 0.00019 -0.00204 1.87344 X12 -3.27045 -0.00000 0.00000 0.00167 0.00260 -3.26785 Y12 1.13823 -0.00000 0.00000 -0.00764 -0.01047 1.12776 Z12 3.51960 -0.00000 0.00000 0.00276 0.00255 3.52216 X13 -2.00259 -0.00000 0.00000 0.00165 0.00260 -1.99999 Y13 1.89723 -0.00000 0.00000 -0.00978 -0.01356 1.88367 Z13 4.95443 -0.00000 0.00000 0.00390 0.00418 4.95861 X14 -4.04940 -0.00000 0.00000 0.00088 0.00102 -4.04838 Y14 2.70899 -0.00000 0.00000 -0.00593 -0.00796 2.70103 Z14 2.41631 -0.00000 0.00000 0.00579 0.00728 2.42359 X15 -4.82152 -0.00000 0.00000 0.00227 0.00373 -4.81779 Y15 0.18185 -0.00000 0.00000 -0.01011 -0.01445 0.16741 Z15 4.48985 -0.00000 0.00000 0.00127 0.00044 4.49028 X16 -1.44083 0.00000 0.00000 0.00328 0.00470 -1.43613 Y16 -3.09057 0.00000 0.00000 0.00373 0.00654 -3.08403 Z16 -1.55664 -0.00000 0.00000 -0.00629 -0.01099 -1.56764 X17 0.45080 -0.00000 0.00000 0.00242 0.00376 0.45456 Y17 -2.76510 -0.00000 0.00000 0.01210 0.01539 -2.74970 Z17 -1.34998 -0.00000 0.00000 -0.01335 -0.01810 -1.36808 X18 7.24007 -0.00001 0.00000 -0.00421 -0.00282 7.23726 Y18 -1.72585 0.00001 0.00000 -0.00797 -0.00430 -1.73015 Z18 0.74211 0.00000 0.00000 0.00336 -0.00175 0.74036 X19 8.05670 0.00001 0.00000 0.03547 0.03661 8.09330 Y19 -0.39622 0.00001 0.00000 0.07961 0.08238 -0.31384 Z19 2.08373 -0.00000 0.00000 -0.10757 -0.11146 1.97227 X20 7.45623 -0.00000 0.00000 -0.04556 -0.04331 7.41291 Y20 -3.65392 -0.00000 0.00000 0.04617 0.04905 -3.60487 Z20 1.44640 0.00002 0.00000 0.16708 0.16010 1.60651 X21 8.24757 0.00001 0.00000 -0.01591 -0.01485 8.23272 Y21 -1.61593 -0.00002 0.00000 -0.18677 -0.18097 -1.79690 Z21 -1.05654 -0.00001 0.00000 -0.01301 -0.01838 -1.07492 X22 3.31276 0.00001 0.00000 0.00263 0.00393 3.31670 Y22 -2.60215 0.00001 0.00000 0.02810 0.03230 -2.56984 Z22 -1.21438 0.00001 0.00000 -0.02671 -0.03186 -1.24624 X23 3.46556 0.00000 0.00000 0.00125 0.00194 3.46750 Y23 0.64566 -0.00001 0.00000 -0.00002 0.00157 0.64723 Z23 1.46891 -0.00000 0.00000 0.00714 0.00511 1.47402 X24 1.67547 -0.00000 0.00000 0.00073 -0.00074 1.67474 Y24 3.84899 -0.00000 0.00000 -0.00203 0.00385 3.85284 Z24 -3.55787 0.00000 0.00000 0.00745 0.00892 -3.54895 X25 0.74239 0.00000 0.00000 -0.00197 -0.00303 0.73936 Y25 3.66331 0.00000 0.00000 0.00134 0.00524 3.66856 Z25 -1.89253 0.00000 0.00000 0.00633 0.00780 -1.88473 X26 1.88882 -0.00000 0.00000 -0.00404 -0.00450 1.88433 Y26 2.63566 0.00000 0.00000 0.00243 0.00556 2.64121 Z26 -0.67849 -0.00000 0.00000 0.00899 0.00924 -0.66926 X27 0.13937 -0.00000 0.00000 -0.00174 -0.00348 0.13589 Y27 6.14622 -0.00000 0.00000 0.00337 0.00599 6.15221 Z27 -0.79881 0.00000 0.00000 0.00177 0.00580 -0.79300 X28 -1.14004 0.00000 0.00000 0.00184 -0.00052 -1.14056 Y28 7.16356 -0.00000 0.00000 0.00295 0.00635 7.16990 Z28 -2.05236 0.00000 0.00000 -0.00221 0.00307 -2.04929 X29 -0.80633 0.00000 0.00000 -0.00580 -0.00708 -0.81341 Y29 5.85319 0.00000 0.00000 0.00674 0.00726 5.86045 Z29 1.00734 -0.00000 0.00000 0.00021 0.00415 1.01149 X30 1.83846 -0.00000 0.00000 -0.00129 -0.00337 1.83509 Y30 7.27146 0.00000 0.00000 0.00217 0.00509 7.27655 Z30 -0.48795 0.00000 0.00000 0.00373 0.00852 -0.47944 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.180970 0.001800 NO RMS Displacement 0.031498 0.001200 NO Predicted change in Energy=-9.699969D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515748 -0.841522 -0.099351 2 8 0 -1.723697 0.648501 -1.192547 3 1 0 -0.636104 1.288219 -1.153654 4 1 0 -1.837268 0.273373 -2.069040 5 6 0 -2.959685 -1.259782 -0.060573 6 1 0 -3.262308 -1.594213 -1.051529 7 1 0 -3.055078 -2.095930 0.637413 8 1 0 -3.606330 -0.445425 0.257551 9 6 0 2.359848 -0.619220 0.154025 10 7 0 -0.974003 -0.324041 1.035301 11 1 0 0.031032 -0.133084 0.991382 12 6 0 -1.729273 0.596783 1.863845 13 1 0 -1.058350 0.996795 2.623981 14 1 0 -2.142310 1.429321 1.282506 15 1 0 -2.549464 0.088588 2.376156 16 8 0 -0.759965 -1.631999 -0.829558 17 1 0 0.240543 -1.455080 -0.723958 18 6 0 3.829791 -0.915555 0.391783 19 1 0 4.282790 -0.166077 1.043679 20 1 0 3.922745 -1.907613 0.850127 21 1 0 4.356569 -0.950881 -0.568825 22 8 0 1.755121 -1.359902 -0.659481 23 8 0 1.834920 0.342502 0.780018 24 1 0 0.886234 2.038835 -1.878022 25 7 0 0.391252 1.941318 -0.997354 26 1 0 0.997143 1.397669 -0.354155 27 6 0 0.071911 3.255609 -0.419639 28 1 0 -0.603558 3.794150 -1.084436 29 1 0 -0.430438 3.101217 0.535257 30 1 0 0.971087 3.850587 -0.253708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.859702 0.000000 3 H 2.533994 1.262382 0.000000 4 H 2.286054 0.960134 1.819516 0.000000 5 C 1.503796 2.539799 3.617481 2.764838 0.000000 6 H 2.126890 2.723413 3.900743 2.560068 1.088769 7 H 2.117993 3.557138 4.528998 3.797571 1.093356 8 H 2.157500 2.616060 3.717427 3.009863 1.087442 9 C 3.890226 4.482824 3.784716 4.832652 5.362258 10 N 1.359672 2.543852 2.739540 3.277051 2.453464 11 H 2.020918 2.908521 2.658261 3.608591 3.364587 12 C 2.443041 3.056835 3.283047 3.947637 2.943490 13 H 3.317403 3.889715 3.812315 4.811912 3.989242 14 H 2.731087 2.628841 2.867654 3.558388 3.115003 15 H 2.839332 3.705541 4.190420 4.505678 2.814966 16 O 1.315015 2.502244 2.940758 2.515421 2.359799 17 H 1.962433 2.915967 2.911844 3.018956 3.274092 18 C 5.368564 5.983109 5.214328 6.291642 6.813230 19 H 5.948595 6.460815 5.580212 6.880207 7.407362 20 H 5.622745 6.525990 5.917059 6.815863 6.972583 21 H 5.892068 6.317965 5.502942 6.489457 7.340389 22 O 3.358726 4.052161 3.602042 4.190430 4.753747 23 O 3.660899 4.080246 3.277107 4.648320 5.124661 24 H 4.150861 3.035563 1.845439 3.251277 5.382852 25 N 3.491025 2.486460 1.227366 2.982758 4.727936 26 H 3.375429 2.943998 1.821722 3.498393 4.775430 27 C 4.405647 3.258620 2.216007 3.906305 5.450529 28 H 4.826172 3.340884 2.507098 3.858413 5.669379 29 H 4.138335 3.267054 2.486298 4.093682 5.076458 30 H 5.312632 4.289130 3.155740 4.896810 6.450128 6 7 8 9 10 6 H 0.000000 7 H 1.774032 0.000000 8 H 1.775318 1.781106 0.000000 9 C 5.832033 5.633450 5.969607 0.000000 10 N 3.347318 2.762024 2.747504 3.460974 0.000000 11 H 4.141795 3.674524 3.723770 2.522079 1.023957 12 C 3.956016 3.242314 2.681366 4.595983 1.450805 13 H 5.008007 4.183100 3.764598 4.516223 2.067759 14 H 3.980436 3.698200 2.590089 5.073403 2.121398 15 H 3.884454 2.837427 2.427061 5.435090 2.109557 16 O 2.512453 2.763110 3.269795 3.424382 2.287852 17 H 3.520884 3.622863 4.096485 2.441510 2.418546 18 C 7.269222 6.989638 7.452177 1.518247 4.882667 19 H 7.959772 7.598269 7.933111 2.166686 5.259173 20 H 7.439053 6.983603 7.692601 2.141766 5.149770 21 H 7.661212 7.595963 8.021605 2.149280 5.601887 22 O 5.038174 5.036038 5.515648 1.255427 3.375412 23 O 5.752145 5.466111 5.522772 1.261874 2.898189 24 H 5.576068 6.241605 5.560157 3.655956 4.187017 25 N 5.084429 5.554189 4.822032 3.428907 3.335784 26 H 5.251725 5.441409 4.996313 2.486575 2.963155 27 C 5.919213 6.287638 5.261720 4.536304 4.003084 28 H 6.008701 6.608158 5.365777 5.458333 4.646505 29 H 5.708278 5.823187 4.768866 4.666121 3.503983 30 H 6.942910 7.236378 6.298401 4.698306 4.782513 11 12 13 14 15 11 H 0.000000 12 C 2.095846 0.000000 13 H 2.264677 1.089933 0.000000 14 H 2.692449 1.096209 1.778090 0.000000 15 H 2.936953 1.092446 1.763428 1.777473 0.000000 16 O 2.487618 3.627871 4.350463 3.967792 4.054544 17 H 2.175766 3.845392 4.348277 4.245428 4.447219 18 C 3.924583 5.946203 5.703834 6.477486 6.755808 19 H 4.252208 6.115515 5.690115 6.624519 6.965633 20 H 4.279525 6.264578 6.032699 6.935919 6.942843 21 H 4.670472 6.734286 6.580943 7.164371 7.579360 22 O 2.683824 4.726181 4.924507 5.171175 5.462844 23 O 1.877464 3.734007 3.492752 4.153556 4.672789 24 H 3.698930 4.787688 5.013510 4.419561 5.805644 25 N 2.896200 3.806686 4.013420 3.446569 4.843654 26 H 2.255448 3.604758 3.640748 3.540597 4.663337 27 C 3.670953 3.940548 3.955168 3.336975 4.971730 28 H 4.487192 4.492521 4.667375 3.682742 5.430786 29 H 3.298744 3.118382 3.030781 2.506816 4.117659 30 H 4.278269 4.728975 4.532531 4.232697 5.784729 16 17 18 19 20 16 O 0.000000 17 H 1.021502 0.000000 18 C 4.803209 3.797192 0.000000 19 H 5.575600 4.596284 1.091739 0.000000 20 H 4.982477 4.030030 1.096768 1.788866 0.000000 21 H 5.168251 4.149693 1.096134 1.794862 1.765493 22 O 2.535472 1.518934 2.367880 3.273390 2.697684 23 O 3.636319 2.834658 2.390177 2.514008 3.070333 24 H 4.157436 3.735803 4.748154 4.993452 5.677821 25 N 3.757932 3.410715 4.681344 4.873500 5.540659 26 H 3.534449 2.974454 3.732469 3.898041 4.575406 27 C 4.974813 4.723520 5.672626 5.619675 6.565067 28 H 5.434383 5.328871 6.634390 6.639930 7.532600 29 H 4.937068 4.774482 5.857012 5.757449 6.643623 30 H 5.778139 5.376330 5.595083 5.365089 6.564115 21 22 23 24 25 21 H 0.000000 22 O 2.634967 0.000000 23 O 3.138619 2.230853 0.000000 24 H 4.763992 3.713653 3.292830 0.000000 25 N 4.926682 3.587806 2.792749 1.014934 0.000000 26 H 4.104572 2.876101 1.761135 1.656974 1.037479 27 C 6.006256 4.918706 3.610204 2.066529 1.470747 28 H 6.883606 5.684031 4.619117 2.435239 2.104808 29 H 6.368196 5.109369 3.578025 2.947234 2.090320 30 H 5.883441 5.284748 3.757852 2.434757 2.129443 26 27 28 29 30 26 H 0.000000 27 C 2.076604 0.000000 28 H 2.972991 1.090064 0.000000 29 H 2.393974 1.089962 1.770178 0.000000 30 H 2.455111 1.090894 1.781237 1.774343 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468901 -0.996372 -0.129977 2 8 0 -1.794611 0.558663 -1.096555 3 1 0 -0.751928 1.265966 -1.018179 4 1 0 -1.897328 0.247995 -1.999214 5 6 0 -2.880651 -1.513987 -0.109023 6 1 0 -3.176606 -1.787931 -1.120350 7 1 0 -2.908043 -2.407858 0.520001 8 1 0 -3.575123 -0.773746 0.281208 9 6 0 2.386706 -0.531003 0.097149 10 7 0 -0.944293 -0.535566 1.036707 11 1 0 0.044781 -0.273545 0.997141 12 6 0 -1.745773 0.262295 1.945487 13 1 0 -1.090650 0.645068 2.727953 14 1 0 -2.223406 1.108534 1.438121 15 1 0 -2.521342 -0.340065 2.424125 16 8 0 -0.674022 -1.672442 -0.930202 17 1 0 0.313970 -1.436653 -0.821836 18 6 0 3.876985 -0.744371 0.293660 19 1 0 4.289440 -0.020286 0.998980 20 1 0 4.043963 -1.761255 0.669112 21 1 0 4.388867 -0.666676 -0.672493 22 8 0 1.819603 -1.243767 -0.766829 23 8 0 1.808894 0.339461 0.804788 24 1 0 0.704295 2.174304 -1.696400 25 7 0 0.231720 1.973070 -0.821031 26 1 0 0.883379 1.422334 -0.230782 27 6 0 -0.165473 3.212046 -0.135267 28 1 0 -0.886560 3.754681 -0.746676 29 1 0 -0.640341 2.947811 0.809559 30 1 0 0.694366 3.851830 0.068210 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9598400 0.5955730 0.4739044 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.7204659572 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 836.6993465773 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= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000203 -0.000066 0.000099 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-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= 13854603. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2149. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1919 367. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2149. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2148 1623. Error on total polarization charges = 0.00567 SCF Done: E(RwB97XD) = -649.903000146 A.U. after 14 cycles NFock= 14 Conv=0.72D-10 -V/T= 2.0035 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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.69D+01 1.55D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 3.78D+00 3.55D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 7.42D-02 2.77D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.60D-04 2.64D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.96D-06 1.62D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.47D-08 1.10D-05. 82 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.51D-11 9.87D-07. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.56D-13 4.89D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.72D-15 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 641 with 93 vectors. Isotropic polarizability for W= 0.000000 119.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24849 -19.21521 -19.19023 -19.19018 -14.46914 Alpha occ. eigenvalues -- -14.43355 -10.42516 -10.37602 -10.32460 -10.31006 Alpha occ. eigenvalues -- -10.28126 -10.26346 -1.17469 -1.14122 -1.07210 Alpha occ. eigenvalues -- -1.04765 -1.03117 -1.02060 -0.85227 -0.81209 Alpha occ. eigenvalues -- -0.79741 -0.79321 -0.69517 -0.65452 -0.63539 Alpha occ. eigenvalues -- -0.62325 -0.59497 -0.57815 -0.57441 -0.55754 Alpha occ. eigenvalues -- -0.52903 -0.52361 -0.52164 -0.51749 -0.51180 Alpha occ. eigenvalues -- -0.50636 -0.48600 -0.48301 -0.48068 -0.46819 Alpha occ. eigenvalues -- -0.46607 -0.46282 -0.44351 -0.43212 -0.37069 Alpha occ. eigenvalues -- -0.36448 -0.34631 -0.33869 -0.33054 -0.32453 Alpha virt. eigenvalues -- 0.10223 0.11553 0.11910 0.13381 0.13881 Alpha virt. eigenvalues -- 0.15087 0.16702 0.17158 0.17897 0.18591 Alpha virt. eigenvalues -- 0.19730 0.20711 0.20734 0.21352 0.22050 Alpha virt. eigenvalues -- 0.23216 0.23983 0.24543 0.26302 0.27361 Alpha virt. eigenvalues -- 0.29092 0.30704 0.31443 0.33923 0.35490 Alpha virt. eigenvalues -- 0.36605 0.37738 0.38235 0.39122 0.40223 Alpha virt. eigenvalues -- 0.41020 0.41133 0.41464 0.42129 0.43803 Alpha virt. eigenvalues -- 0.45348 0.46602 0.48028 0.48692 0.51084 Alpha virt. eigenvalues -- 0.51574 0.52220 0.54560 0.55790 0.57116 Alpha virt. eigenvalues -- 0.58355 0.59650 0.60685 0.62356 0.62625 Alpha virt. eigenvalues -- 0.63426 0.64614 0.65599 0.66287 0.67032 Alpha virt. eigenvalues -- 0.67272 0.67639 0.67802 0.68539 0.69398 Alpha virt. eigenvalues -- 0.69832 0.71131 0.72138 0.75318 0.75857 Alpha virt. eigenvalues -- 0.77670 0.78192 0.80082 0.83611 0.84557 Alpha virt. eigenvalues -- 0.86674 0.87653 0.87801 0.89891 0.92863 Alpha virt. eigenvalues -- 0.94007 0.95023 0.97371 1.00888 1.02210 Alpha virt. eigenvalues -- 1.04398 1.06865 1.07979 1.11381 1.12319 Alpha virt. eigenvalues -- 1.13544 1.15605 1.17578 1.21352 1.21740 Alpha virt. eigenvalues -- 1.23524 1.24678 1.27202 1.29497 1.31344 Alpha virt. eigenvalues -- 1.32887 1.33709 1.39277 1.39844 1.43435 Alpha virt. eigenvalues -- 1.44462 1.45850 1.48048 1.50035 1.51011 Alpha virt. eigenvalues -- 1.51360 1.52395 1.53464 1.54280 1.54704 Alpha virt. eigenvalues -- 1.55019 1.56793 1.57565 1.58283 1.59434 Alpha virt. eigenvalues -- 1.59746 1.60058 1.60704 1.61565 1.62871 Alpha virt. eigenvalues -- 1.63457 1.65091 1.66198 1.66511 1.67315 Alpha virt. eigenvalues -- 1.69382 1.71690 1.73278 1.74323 1.76349 Alpha virt. eigenvalues -- 1.77806 1.79503 1.81922 1.81961 1.84727 Alpha virt. eigenvalues -- 1.87031 1.87712 1.89500 1.91281 1.92443 Alpha virt. eigenvalues -- 1.92969 1.93688 1.94271 1.96224 1.98080 Alpha virt. eigenvalues -- 2.00806 2.01348 2.01885 2.05517 2.08479 Alpha virt. eigenvalues -- 2.09759 2.13453 2.14916 2.15956 2.17992 Alpha virt. eigenvalues -- 2.19580 2.22045 2.23067 2.24264 2.25766 Alpha virt. eigenvalues -- 2.27280 2.29610 2.34015 2.38782 2.40584 Alpha virt. eigenvalues -- 2.41944 2.44552 2.45356 2.47321 2.47824 Alpha virt. eigenvalues -- 2.49107 2.49932 2.51285 2.53482 2.53761 Alpha virt. eigenvalues -- 2.54427 2.55352 2.55705 2.56952 2.59554 Alpha virt. eigenvalues -- 2.60315 2.60906 2.63485 2.63830 2.64690 Alpha virt. eigenvalues -- 2.65170 2.66348 2.67815 2.68782 2.71594 Alpha virt. eigenvalues -- 2.73294 2.73883 2.76615 2.79383 2.79883 Alpha virt. eigenvalues -- 2.82328 2.84539 2.85368 2.88351 2.90835 Alpha virt. eigenvalues -- 2.92507 2.96459 2.96991 2.99944 3.01446 Alpha virt. eigenvalues -- 3.02980 3.04301 3.07335 3.11128 3.14967 Alpha virt. eigenvalues -- 3.16307 3.17158 3.19085 3.22119 3.24590 Alpha virt. eigenvalues -- 3.26808 3.27404 3.29542 3.35332 3.39607 Alpha virt. eigenvalues -- 3.39954 3.42691 3.45177 3.47518 3.49438 Alpha virt. eigenvalues -- 3.57313 3.62595 3.65754 3.73243 3.74550 Alpha virt. eigenvalues -- 3.84227 3.87472 3.88384 3.88644 3.89153 Alpha virt. eigenvalues -- 3.89377 3.91071 3.95166 3.96197 3.99248 Alpha virt. eigenvalues -- 4.02560 4.10717 4.15429 4.24640 4.28280 Alpha virt. eigenvalues -- 4.64259 4.81121 4.90994 4.95729 4.98342 Alpha virt. eigenvalues -- 5.02795 5.05612 5.11909 5.14790 5.19178 Alpha virt. eigenvalues -- 5.26339 5.46033 5.49959 5.68665 5.77856 Alpha virt. eigenvalues -- 5.93942 5.99902 23.84966 23.93375 23.99693 Alpha virt. eigenvalues -- 24.02913 24.05797 24.07035 35.66890 35.73583 Alpha virt. eigenvalues -- 50.05544 50.08462 50.11604 50.16497 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.706501 0.089761 -0.008778 -0.011226 0.342400 -0.023637 2 O 0.089761 8.276329 0.169948 0.295436 -0.039467 0.000112 3 H -0.008778 0.169948 0.349372 -0.013340 0.002778 -0.000228 4 H -0.011226 0.295436 -0.013340 0.442792 -0.002432 0.001115 5 C 0.342400 -0.039467 0.002778 -0.002432 4.916351 0.394939 6 H -0.023637 0.000112 -0.000228 0.001115 0.394939 0.519285 7 H -0.040746 0.004811 -0.000330 -0.000200 0.395621 -0.016020 8 H -0.022574 0.001659 -0.000082 -0.000180 0.398037 -0.019894 9 C 0.004229 -0.000343 0.000910 -0.000028 0.000081 -0.000003 10 N 0.384463 -0.053124 0.000723 0.004368 -0.072554 0.005536 11 H -0.031691 0.003546 0.000481 -0.000417 0.004100 -0.000120 12 C -0.057428 -0.003957 -0.000490 0.000106 -0.005367 0.000104 13 H 0.006060 -0.000096 -0.000105 0.000025 0.000087 0.000006 14 H -0.013043 0.015215 -0.001973 -0.000652 -0.003533 0.000190 15 H -0.005779 -0.000762 0.000132 0.000008 0.003946 -0.000048 16 O 0.384232 -0.050573 0.004662 0.007452 -0.057783 0.003287 17 H -0.035223 0.005404 0.000746 0.000075 0.002325 0.000198 18 C 0.000098 -0.000002 0.000038 -0.000000 0.000001 0.000000 19 H -0.000009 0.000000 -0.000008 0.000000 -0.000000 -0.000000 20 H -0.000003 0.000000 -0.000002 0.000000 -0.000000 -0.000000 21 H -0.000010 0.000000 0.000002 -0.000000 -0.000000 -0.000000 22 O 0.002466 -0.000082 0.000607 -0.000051 0.000019 0.000012 23 O 0.001101 -0.000026 -0.000472 -0.000017 0.000003 0.000004 24 H -0.000045 0.002788 -0.007113 -0.000208 -0.000007 -0.000000 25 N 0.001102 -0.113654 0.193063 0.007776 0.000039 0.000028 26 H 0.002111 0.001197 -0.010459 0.000182 0.000022 -0.000006 27 C 0.000041 0.006422 -0.022152 -0.000404 -0.000010 -0.000001 28 H 0.000015 0.001985 -0.004442 0.000130 0.000004 -0.000001 29 H 0.000173 0.000167 -0.003262 -0.000018 -0.000005 -0.000001 30 H -0.000022 -0.000199 0.003477 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040746 -0.022574 0.004229 0.384463 -0.031691 -0.057428 2 O 0.004811 0.001659 -0.000343 -0.053124 0.003546 -0.003957 3 H -0.000330 -0.000082 0.000910 0.000723 0.000481 -0.000490 4 H -0.000200 -0.000180 -0.000028 0.004368 -0.000417 0.000106 5 C 0.395621 0.398037 0.000081 -0.072554 0.004100 -0.005367 6 H -0.016020 -0.019894 -0.000003 0.005536 -0.000120 0.000104 7 H 0.530550 -0.021047 -0.000002 0.002347 0.000021 -0.000798 8 H -0.021047 0.524143 0.000001 -0.003241 -0.000257 0.001691 9 C -0.000002 0.000001 4.538121 -0.001244 -0.007957 0.000364 10 N 0.002347 -0.003241 -0.001244 6.663425 0.342395 0.296717 11 H 0.000021 -0.000257 -0.007957 0.342395 0.421185 -0.032540 12 C -0.000798 0.001691 0.000364 0.296717 -0.032540 4.812649 13 H -0.000079 0.000491 0.000013 -0.020086 -0.011015 0.405795 14 H 0.000672 -0.000309 0.000014 -0.045922 0.003587 0.405019 15 H -0.000255 -0.001886 -0.000012 -0.035441 0.002846 0.413499 16 O 0.000671 0.003521 0.001581 -0.059086 -0.003147 0.003040 17 H -0.000284 -0.000173 -0.015129 0.000289 0.005175 -0.000453 18 C -0.000000 0.000000 0.326075 -0.000309 0.002756 0.000004 19 H -0.000000 -0.000000 -0.035028 0.000027 -0.000075 -0.000002 20 H 0.000000 -0.000000 -0.025703 0.000053 -0.000564 0.000001 21 H -0.000000 -0.000000 -0.027575 0.000004 0.000015 -0.000000 22 O 0.000009 0.000011 0.484132 0.000349 -0.001744 0.000041 23 O -0.000001 0.000002 0.459358 -0.027866 0.066821 -0.000398 24 H -0.000001 -0.000001 0.000599 -0.000009 0.000145 0.000008 25 N 0.000035 0.000003 0.001461 -0.000236 -0.000166 0.000334 26 H -0.000005 -0.000002 -0.013058 0.001890 -0.002621 -0.000391 27 C -0.000001 0.000018 0.000251 -0.000398 -0.000254 -0.000538 28 H -0.000001 0.000010 -0.000023 0.000073 -0.000065 -0.000074 29 H -0.000002 -0.000023 -0.000014 0.000432 0.000116 0.001249 30 H 0.000000 0.000001 0.000054 -0.000008 -0.000048 0.000018 13 14 15 16 17 18 1 C 0.006060 -0.013043 -0.005779 0.384232 -0.035223 0.000098 2 O -0.000096 0.015215 -0.000762 -0.050573 0.005404 -0.000002 3 H -0.000105 -0.001973 0.000132 0.004662 0.000746 0.000038 4 H 0.000025 -0.000652 0.000008 0.007452 0.000075 -0.000000 5 C 0.000087 -0.003533 0.003946 -0.057783 0.002325 0.000001 6 H 0.000006 0.000190 -0.000048 0.003287 0.000198 0.000000 7 H -0.000079 0.000672 -0.000255 0.000671 -0.000284 -0.000000 8 H 0.000491 -0.000309 -0.001886 0.003521 -0.000173 0.000000 9 C 0.000013 0.000014 -0.000012 0.001581 -0.015129 0.326075 10 N -0.020086 -0.045922 -0.035441 -0.059086 0.000289 -0.000309 11 H -0.011015 0.003587 0.002846 -0.003147 0.005175 0.002756 12 C 0.405795 0.405019 0.413499 0.003040 -0.000453 0.000004 13 H 0.525663 -0.026906 -0.021244 -0.000174 0.000010 0.000002 14 H -0.026906 0.580219 -0.039805 0.000120 0.000058 -0.000002 15 H -0.021244 -0.039805 0.545425 0.000001 -0.000058 -0.000001 16 O -0.000174 0.000120 0.000001 7.877433 0.297868 -0.000135 17 H 0.000010 0.000058 -0.000058 0.297868 0.334050 0.002253 18 C 0.000002 -0.000002 -0.000001 -0.000135 0.002253 5.011968 19 H 0.000001 0.000000 0.000000 0.000012 -0.000207 0.381986 20 H -0.000002 0.000000 0.000000 0.000012 -0.000025 0.390422 21 H 0.000000 -0.000000 0.000000 0.000009 -0.000011 0.389079 22 O 0.000015 -0.000011 -0.000001 -0.045385 0.104155 -0.090895 23 O 0.001154 -0.000170 -0.000083 -0.000154 0.001446 -0.084968 24 H 0.000001 -0.000037 0.000001 -0.000079 0.000133 0.000020 25 N 0.000006 0.000586 0.000002 -0.000476 -0.000137 -0.000361 26 H 0.000086 -0.000703 0.000070 -0.000393 0.000993 0.001548 27 C 0.000056 0.000871 0.000032 0.000012 -0.000036 0.000020 28 H 0.000006 0.000027 -0.000002 0.000006 -0.000011 -0.000001 29 H 0.000501 -0.000710 0.000124 -0.000013 0.000025 0.000007 30 H -0.000011 0.000161 -0.000003 0.000001 -0.000010 -0.000008 19 20 21 22 23 24 1 C -0.000009 -0.000003 -0.000010 0.002466 0.001101 -0.000045 2 O 0.000000 0.000000 0.000000 -0.000082 -0.000026 0.002788 3 H -0.000008 -0.000002 0.000002 0.000607 -0.000472 -0.007113 4 H 0.000000 0.000000 -0.000000 -0.000051 -0.000017 -0.000208 5 C -0.000000 -0.000000 -0.000000 0.000019 0.000003 -0.000007 6 H -0.000000 -0.000000 -0.000000 0.000012 0.000004 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000011 0.000002 -0.000001 9 C -0.035028 -0.025703 -0.027575 0.484132 0.459358 0.000599 10 N 0.000027 0.000053 0.000004 0.000349 -0.027866 -0.000009 11 H -0.000075 -0.000564 0.000015 -0.001744 0.066821 0.000145 12 C -0.000002 0.000001 -0.000000 0.000041 -0.000398 0.000008 13 H 0.000001 -0.000002 0.000000 0.000015 0.001154 0.000001 14 H 0.000000 0.000000 -0.000000 -0.000011 -0.000170 -0.000037 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000083 0.000001 16 O 0.000012 0.000012 0.000009 -0.045385 -0.000154 -0.000079 17 H -0.000207 -0.000025 -0.000011 0.104155 0.001446 0.000133 18 C 0.381986 0.390422 0.389079 -0.090895 -0.084968 0.000020 19 H 0.551042 -0.018314 -0.019778 0.005163 0.012005 -0.000017 20 H -0.018314 0.531951 -0.019194 0.003189 0.001454 -0.000002 21 H -0.019778 -0.019194 0.540830 0.004916 0.001925 0.000007 22 O 0.005163 0.003189 0.004916 8.140766 -0.097931 0.000299 23 O 0.012005 0.001454 0.001925 -0.097931 8.165229 -0.000054 24 H -0.000017 -0.000002 0.000007 0.000299 -0.000054 0.437115 25 N 0.000006 -0.000005 0.000102 0.001069 -0.035698 0.360838 26 H 0.000141 0.000118 -0.000714 0.000551 0.072283 -0.018440 27 C -0.000002 -0.000001 -0.000002 0.000015 0.001041 -0.029140 28 H 0.000000 -0.000000 0.000000 -0.000002 -0.000056 -0.004825 29 H -0.000002 -0.000000 -0.000000 -0.000005 0.000558 0.006783 30 H 0.000010 0.000000 -0.000000 -0.000003 0.000278 -0.005267 25 26 27 28 29 30 1 C 0.001102 0.002111 0.000041 0.000015 0.000173 -0.000022 2 O -0.113654 0.001197 0.006422 0.001985 0.000167 -0.000199 3 H 0.193063 -0.010459 -0.022152 -0.004442 -0.003262 0.003477 4 H 0.007776 0.000182 -0.000404 0.000130 -0.000018 -0.000000 5 C 0.000039 0.000022 -0.000010 0.000004 -0.000005 0.000000 6 H 0.000028 -0.000006 -0.000001 -0.000001 -0.000001 0.000000 7 H 0.000035 -0.000005 -0.000001 -0.000001 -0.000002 0.000000 8 H 0.000003 -0.000002 0.000018 0.000010 -0.000023 0.000001 9 C 0.001461 -0.013058 0.000251 -0.000023 -0.000014 0.000054 10 N -0.000236 0.001890 -0.000398 0.000073 0.000432 -0.000008 11 H -0.000166 -0.002621 -0.000254 -0.000065 0.000116 -0.000048 12 C 0.000334 -0.000391 -0.000538 -0.000074 0.001249 0.000018 13 H 0.000006 0.000086 0.000056 0.000006 0.000501 -0.000011 14 H 0.000586 -0.000703 0.000871 0.000027 -0.000710 0.000161 15 H 0.000002 0.000070 0.000032 -0.000002 0.000124 -0.000003 16 O -0.000476 -0.000393 0.000012 0.000006 -0.000013 0.000001 17 H -0.000137 0.000993 -0.000036 -0.000011 0.000025 -0.000010 18 C -0.000361 0.001548 0.000020 -0.000001 0.000007 -0.000008 19 H 0.000006 0.000141 -0.000002 0.000000 -0.000002 0.000010 20 H -0.000005 0.000118 -0.000001 -0.000000 -0.000000 0.000000 21 H 0.000102 -0.000714 -0.000002 0.000000 -0.000000 -0.000000 22 O 0.001069 0.000551 0.000015 -0.000002 -0.000005 -0.000003 23 O -0.035698 0.072283 0.001041 -0.000056 0.000558 0.000278 24 H 0.360838 -0.018440 -0.029140 -0.004825 0.006783 -0.005267 25 N 6.564331 0.315827 0.267292 -0.027668 -0.030279 -0.024564 26 H 0.315827 0.411391 -0.032221 0.006767 -0.005501 -0.006036 27 C 0.267292 -0.032221 4.811548 0.410127 0.408775 0.411722 28 H -0.027668 0.006767 0.410127 0.522675 -0.022915 -0.025099 29 H -0.030279 -0.005501 0.408775 -0.022915 0.519094 -0.025017 30 H -0.024564 -0.006036 0.411722 -0.025099 -0.025017 0.526199 Mulliken charges: 1 1 C 0.325461 2 O -0.612493 3 H 0.346298 4 H 0.269707 5 C -0.279596 6 H 0.135144 7 H 0.145033 8 H 0.140080 9 C 0.308876 10 N -0.383568 11 H 0.239493 12 C -0.238202 13 H 0.139738 14 H 0.127039 15 H 0.139295 16 O -0.366524 17 H 0.296554 18 C -0.329594 19 H 0.123048 20 H 0.136613 21 H 0.130396 22 O -0.511675 23 O -0.536769 24 H 0.256511 25 N -0.480654 26 H 0.275371 27 C -0.233082 28 H 0.143360 29 H 0.149764 30 H 0.144376 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.325461 2 O -0.342786 5 C 0.140661 9 C 0.308876 10 N -0.144075 12 C 0.167870 16 O -0.069971 18 C 0.060463 22 O -0.511675 23 O -0.536769 25 N 0.397527 27 C 0.204418 APT charges: 1 1 C 1.723221 2 O -1.259104 3 H 0.808195 4 H 0.244781 5 C -0.075439 6 H 0.026089 7 H 0.002489 8 H 0.025833 9 C 1.407365 10 N -0.952672 11 H 0.387276 12 C 0.373918 13 H 0.013750 14 H -0.035289 15 H -0.024694 16 O -1.133559 17 H 0.763798 18 C -0.094427 19 H -0.006928 20 H 0.007654 21 H 0.006566 22 O -1.166136 23 O -1.222525 24 H 0.182772 25 N -0.725154 26 H 0.423186 27 C 0.300342 28 H -0.000435 29 H 0.015699 30 H -0.016572 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723221 2 O -1.014322 5 C -0.021028 9 C 1.407365 10 N -0.565397 12 C 0.327685 16 O -0.369761 18 C -0.087134 22 O -1.166136 23 O -1.222525 25 N 0.688999 27 C 0.299033 Electronic spatial extent (au): = 2689.5258 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8146 Y= 5.1800 Z= -0.5940 Tot= 5.9251 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.3184 YY= -68.7060 ZZ= -70.9108 XY= 4.6243 XZ= -2.5222 YZ= -6.9727 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3400 YY= 2.2724 ZZ= 0.0676 XY= 4.6243 XZ= -2.5222 YZ= -6.9727 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4516 YYY= 44.1461 ZZZ= -19.1748 XYY= -2.1264 XXY= -10.2074 XXZ= -1.5390 XZZ= -13.3974 YZZ= 12.9850 YYZ= -3.6393 XYZ= -10.8095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1889.1091 YYYY= -964.2991 ZZZZ= -429.6913 XXXY= 21.8083 XXXZ= -1.5045 YYYX= 9.5219 YYYZ= -36.5720 ZZZX= 12.4347 ZZZY= -13.2392 XXYY= -491.6662 XXZZ= -387.1802 YYZZ= -248.3566 XXYZ= -12.6768 YYXZ= 2.4830 ZZXY= 5.8792 N-N= 8.366993465773D+02 E-N=-3.197740516018D+03 KE= 6.476578448633D+02 Exact polarizability: 129.775 1.552 117.030 1.470 5.025 110.714 Approx polarizability: 110.458 -0.327 108.825 2.155 7.867 109.824 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001695 -0.000001065 -0.000003775 2 8 0.000001064 -0.000002570 -0.000001809 3 1 -0.000000557 -0.000000067 0.000000702 4 1 0.000000760 0.000001258 0.000001814 5 6 0.000000620 -0.000001980 -0.000001824 6 1 0.000000992 -0.000000692 0.000000062 7 1 0.000001059 0.000000907 -0.000002819 8 1 0.000001380 -0.000003236 -0.000001985 9 6 -0.000071138 -0.000117777 -0.000130565 10 7 0.000002999 0.000000998 -0.000002503 11 1 -0.000004537 -0.000002724 0.000001984 12 6 -0.000002376 -0.000000643 -0.000001167 13 1 -0.000001079 -0.000001390 -0.000000659 14 1 0.000000875 -0.000001924 -0.000000060 15 1 0.000000387 -0.000001116 -0.000001323 16 8 0.000013753 0.000004503 0.000002179 17 1 -0.000010649 0.000001934 -0.000002749 18 6 0.001721109 -0.001030028 -0.000227186 19 1 -0.000536160 -0.001389534 -0.001108598 20 1 -0.000049282 0.002417073 -0.001008017 21 1 -0.001141872 0.000087340 0.002428577 22 8 0.000003039 0.000092884 0.000079661 23 8 0.000069798 -0.000056387 -0.000022678 24 1 -0.000001815 -0.000000843 0.000005047 25 7 0.000002864 0.000001472 0.000000605 26 1 -0.000000527 0.000005440 -0.000002385 27 6 -0.000004877 0.000000754 0.000001098 28 1 0.000003332 -0.000003250 0.000002587 29 1 0.000000843 0.000000397 -0.000004982 30 1 -0.000001698 0.000000266 0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.002428577 RMS 0.000490493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07320 0.00015 0.00031 0.00063 0.00082 Eigenvalues --- 0.00098 0.00123 0.00135 0.00159 0.00209 Eigenvalues --- 0.00236 0.00290 0.00426 0.00609 0.00779 Eigenvalues --- 0.00858 0.01144 0.01376 0.01436 0.01729 Eigenvalues --- 0.02350 0.02887 0.03173 0.03397 0.03890 Eigenvalues --- 0.04337 0.04489 0.04756 0.04954 0.05279 Eigenvalues --- 0.05685 0.06477 0.07140 0.07843 0.08156 Eigenvalues --- 0.08301 0.08905 0.09545 0.09589 0.09805 Eigenvalues --- 0.09957 0.10215 0.10464 0.10651 0.11408 Eigenvalues --- 0.11910 0.12695 0.13461 0.14571 0.15365 Eigenvalues --- 0.15754 0.17310 0.17669 0.19278 0.21488 Eigenvalues --- 0.23071 0.23753 0.24302 0.29020 0.32637 Eigenvalues --- 0.39535 0.40739 0.44272 0.53175 0.62338 Eigenvalues --- 0.64607 0.65221 0.72670 0.76422 0.77464 Eigenvalues --- 0.80862 0.82950 0.83636 0.85116 0.86195 Eigenvalues --- 0.87003 0.89790 0.94243 1.05851 1.07646 Eigenvalues --- 1.10025 1.11267 1.16535 1.37511 Eigenvectors required to have negative eigenvalues: X3 Y2 Y1 Y3 Z1 1 0.59256 -0.40721 0.33502 0.30551 -0.29419 Z2 Z3 Y4 Z4 X17 1 0.23160 0.14266 -0.13201 0.10718 -0.09550 RFO step: Lambda0=4.139607407D-11 Lambda=-5.32156102D-05. Linear search not attempted -- option 19 set. B after Tr= 0.000038 0.000209 -0.000298 Rot= 1.000000 -0.000066 -0.000024 -0.000015 Ang= -0.01 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.86435 0.00000 0.00000 0.00018 0.00026 -2.86409 Y1 -1.59025 -0.00000 0.00000 -0.00014 0.00001 -1.59024 Z1 -0.18775 -0.00000 0.00000 -0.00013 -0.00050 -0.18825 X2 -3.25731 0.00000 0.00000 -0.00098 -0.00109 -3.25840 Y2 1.22549 -0.00000 0.00000 0.00100 0.00140 1.22689 Z2 -2.25359 -0.00000 0.00000 0.00138 0.00140 -2.25219 X3 -1.20206 -0.00000 0.00000 -0.00059 -0.00073 -1.20279 Y3 2.43438 -0.00000 0.00000 0.00003 0.00049 2.43487 Z3 -2.18009 0.00000 0.00000 0.00097 0.00105 -2.17904 X4 -3.47193 0.00000 0.00000 -0.00203 -0.00219 -3.47412 Y4 0.51660 0.00000 0.00000 0.00192 0.00254 0.51914 Z4 -3.90992 0.00000 0.00000 0.00112 0.00106 -3.90886 X5 -5.59299 0.00000 0.00000 0.00042 0.00053 -5.59247 Y5 -2.38064 -0.00000 0.00000 -0.00089 -0.00083 -2.38148 Z5 -0.11447 -0.00000 0.00000 0.00010 -0.00025 -0.11471 X6 -6.16487 0.00000 0.00000 0.00012 0.00015 -6.16471 Y6 -3.01263 -0.00000 0.00000 -0.00008 0.00020 -3.01243 Z6 -1.98710 0.00000 0.00000 -0.00007 -0.00048 -1.98758 X7 -5.77326 0.00000 0.00000 0.00116 0.00137 -5.77189 Y7 -3.96073 0.00000 0.00000 -0.00160 -0.00172 -3.96246 Z7 1.20454 -0.00000 0.00000 -0.00066 -0.00121 1.20333 X8 -6.81498 0.00000 0.00000 0.00018 0.00027 -6.81471 Y8 -0.84173 -0.00000 0.00000 -0.00152 -0.00158 -0.84331 Z8 0.48670 -0.00000 0.00000 0.00119 0.00111 0.48781 X9 4.45947 -0.00007 0.00000 -0.00007 0.00001 4.45948 Y9 -1.17016 -0.00012 0.00000 0.00118 0.00148 -1.16867 Z9 0.29107 -0.00013 0.00000 -0.00142 -0.00208 0.28898 X10 -1.84060 0.00000 0.00000 0.00048 0.00062 -1.83997 Y10 -0.61235 0.00000 0.00000 -0.00099 -0.00109 -0.61344 Z10 1.95644 -0.00000 0.00000 0.00006 -0.00023 1.95620 X11 0.05864 -0.00000 0.00000 0.00049 0.00062 0.05927 Y11 -0.25149 -0.00000 0.00000 -0.00096 -0.00099 -0.25249 Z11 1.87344 0.00000 0.00000 0.00009 -0.00024 1.87320 X12 -3.26785 -0.00000 0.00000 0.00073 0.00090 -3.26695 Y12 1.12776 -0.00000 0.00000 -0.00167 -0.00203 1.12573 Z12 3.52216 -0.00000 0.00000 0.00105 0.00106 3.52321 X13 -1.99999 -0.00000 0.00000 0.00087 0.00109 -1.99891 Y13 1.88367 -0.00000 0.00000 -0.00269 -0.00319 1.88048 Z13 4.95861 -0.00000 0.00000 0.00146 0.00150 4.96011 X14 -4.04838 0.00000 0.00000 0.00103 0.00110 -4.04728 Y14 2.70103 -0.00000 0.00000 -0.00094 -0.00118 2.69985 Z14 2.42359 -0.00000 0.00000 0.00190 0.00215 2.42574 X15 -4.81779 0.00000 0.00000 0.00059 0.00084 -4.81695 Y15 0.16741 -0.00000 0.00000 -0.00198 -0.00251 0.16490 Z15 4.49028 -0.00000 0.00000 0.00051 0.00046 4.49074 X16 -1.43613 0.00001 0.00000 0.00021 0.00026 -1.43586 Y16 -3.08403 0.00000 0.00000 0.00101 0.00138 -3.08265 Z16 -1.56764 0.00000 0.00000 -0.00136 -0.00200 -1.56963 X17 0.45456 -0.00001 0.00000 -0.00004 0.00002 0.45458 Y17 -2.74970 0.00000 0.00000 0.00247 0.00288 -2.74683 Z17 -1.36808 -0.00000 0.00000 -0.00272 -0.00341 -1.37149 X18 7.23726 0.00172 0.00000 -0.00115 -0.00103 7.23623 Y18 -1.73015 -0.00103 0.00000 -0.00123 -0.00090 -1.73105 Z18 0.74036 -0.00023 0.00000 0.00117 0.00030 0.74067 X19 8.09330 -0.00054 0.00000 0.00191 0.00205 8.09535 Y19 -0.31384 -0.00139 0.00000 -0.00029 -0.00009 -0.31393 Z19 1.97227 -0.00111 0.00000 -0.01072 -0.01145 1.96082 X20 7.41291 -0.00005 0.00000 -0.00372 -0.00350 7.40942 Y20 -3.60487 0.00242 0.00000 0.01193 0.01216 -3.59271 Z20 1.60651 -0.00101 0.00000 0.01194 0.01081 1.61732 X21 8.23272 -0.00114 0.00000 -0.00329 -0.00325 8.22947 Y21 -1.79690 0.00009 0.00000 -0.01476 -0.01416 -1.81107 Z21 -1.07492 0.00243 0.00000 0.00959 0.00867 -1.06626 X22 3.31670 0.00000 0.00000 0.00013 0.00019 3.31688 Y22 -2.56984 0.00009 0.00000 0.00490 0.00538 -2.56446 Z22 -1.24624 0.00008 0.00000 -0.00471 -0.00551 -1.25174 X23 3.46750 0.00007 0.00000 0.00004 0.00012 3.46762 Y23 0.64723 -0.00006 0.00000 -0.00064 -0.00052 0.64672 Z23 1.47402 -0.00002 0.00000 0.00138 0.00100 1.47502 X24 1.67474 -0.00000 0.00000 0.00072 0.00047 1.67521 Y24 3.85284 -0.00000 0.00000 -0.00252 -0.00180 3.85104 Z24 -3.54895 0.00001 0.00000 0.00085 0.00099 -3.54796 X25 0.73936 0.00000 0.00000 0.00002 -0.00014 0.73921 Y25 3.66856 0.00000 0.00000 -0.00061 -0.00012 3.66843 Z25 -1.88473 0.00000 0.00000 0.00067 0.00082 -1.88391 X26 1.88433 -0.00000 0.00000 -0.00073 -0.00081 1.88352 Y26 2.64121 0.00001 0.00000 -0.00007 0.00028 2.64149 Z26 -0.66926 -0.00000 0.00000 0.00183 0.00179 -0.66747 X27 0.13589 -0.00000 0.00000 0.00058 0.00039 0.13628 Y27 6.15221 0.00000 0.00000 0.00059 0.00091 6.15312 Z27 -0.79300 0.00000 0.00000 -0.00180 -0.00129 -0.79429 X28 -1.14056 0.00000 0.00000 0.00210 0.00182 -1.13874 Y28 7.16990 -0.00000 0.00000 0.00026 0.00070 7.17061 Z28 -2.04929 0.00000 0.00000 -0.00359 -0.00288 -2.05217 X29 -0.81341 0.00000 0.00000 -0.00099 -0.00108 -0.81449 Y29 5.86045 0.00000 0.00000 0.00257 0.00262 5.86308 Z29 1.01149 -0.00000 0.00000 -0.00231 -0.00180 1.00969 X30 1.83509 -0.00000 0.00000 0.00094 0.00073 1.83582 Y30 7.27655 0.00000 0.00000 -0.00005 0.00028 7.27684 Z30 -0.47944 0.00000 0.00000 -0.00142 -0.00085 -0.48028 Item Value Threshold Converged? Maximum Force 0.002429 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.014161 0.001800 NO RMS Displacement 0.003159 0.001200 NO Predicted change in Energy=-2.663378D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515611 -0.841518 -0.099616 2 8 0 -1.724272 0.649244 -1.191808 3 1 0 -0.636488 1.288478 -1.153100 4 1 0 -1.838427 0.274719 -2.068480 5 6 0 -2.959407 -1.260224 -0.060704 6 1 0 -3.262226 -1.594107 -1.051782 7 1 0 -3.054351 -2.096842 0.636774 8 1 0 -3.606189 -0.446262 0.258137 9 6 0 2.359855 -0.618435 0.152922 10 7 0 -0.973672 -0.324620 1.035178 11 1 0 0.031362 -0.133611 0.991255 12 6 0 -1.728794 0.595710 1.864404 13 1 0 -1.057776 0.995105 2.624777 14 1 0 -2.141729 1.428697 1.283644 15 1 0 -2.549020 0.087260 2.376400 16 8 0 -0.759825 -1.631268 -0.830614 17 1 0 0.240552 -1.453558 -0.725761 18 6 0 3.829248 -0.916030 0.391943 19 1 0 4.283872 -0.166124 1.037622 20 1 0 3.920894 -1.901180 0.855849 21 1 0 4.354849 -0.958375 -0.564239 22 8 0 1.755219 -1.357055 -0.662395 23 8 0 1.834986 0.342229 0.780549 24 1 0 0.886481 2.037885 -1.877500 25 7 0 0.391176 1.941252 -0.996921 26 1 0 0.996715 1.397818 -0.353208 27 6 0 0.072119 3.256091 -0.420322 28 1 0 -0.602596 3.794522 -1.085962 29 1 0 -0.431009 3.102606 0.534306 30 1 0 0.971472 3.850736 -0.254155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.859783 0.000000 3 H 2.533686 1.262296 0.000000 4 H 2.286181 0.960133 1.819419 0.000000 5 C 1.503788 2.539887 3.617342 2.764745 0.000000 6 H 2.126894 2.723515 3.900520 2.559959 1.088767 7 H 2.117978 3.557219 4.528808 3.797522 1.093352 8 H 2.157483 2.616121 3.717531 3.009642 1.087437 9 C 3.890087 4.482789 3.784188 4.833004 5.362096 10 N 1.359646 2.543870 2.739405 3.277148 2.453458 11 H 2.020954 2.908758 2.658311 3.608992 3.364606 12 C 2.443040 3.056684 3.283046 3.947484 2.943627 13 H 3.317396 3.889750 3.812599 4.811968 3.989301 14 H 2.731174 2.628627 2.867601 3.558145 3.115472 15 H 2.839228 3.705151 4.190235 4.505224 2.814890 16 O 1.315019 2.502270 2.940089 2.515648 2.359788 17 H 1.962335 2.915392 2.910426 3.018607 3.274052 18 C 5.367933 5.983305 5.214386 6.292385 6.812430 19 H 5.948401 6.460107 5.578986 6.879300 7.407326 20 H 5.620621 6.524221 5.914349 6.815865 6.970612 21 H 5.889977 6.319334 5.505320 6.491527 7.337779 22 O 3.358694 4.051218 3.599986 4.189756 4.753852 23 O 3.660935 4.080780 3.277586 4.649246 5.124624 24 H 4.149925 3.035544 1.845481 3.251208 5.382298 25 N 3.490673 2.486440 1.227436 2.982734 4.727828 26 H 3.375014 2.944042 1.821850 3.498791 4.775108 27 C 4.406147 3.258506 2.215985 3.905789 5.451291 28 H 4.826939 3.340978 2.507173 3.857672 5.670642 29 H 4.139364 3.266647 2.486086 4.092953 5.077511 30 H 5.312882 4.289030 3.155758 4.896448 6.450670 6 7 8 9 10 6 H 0.000000 7 H 1.774028 0.000000 8 H 1.775316 1.781096 0.000000 9 C 5.831899 5.633243 5.969455 0.000000 10 N 3.347309 2.762014 2.747496 3.460795 0.000000 11 H 4.141832 3.674447 3.723841 2.521852 1.023966 12 C 3.956116 3.242532 2.681494 4.595690 1.450804 13 H 5.008064 4.183133 3.764696 4.515947 2.067746 14 H 3.980838 3.698749 2.590710 5.072824 2.121370 15 H 3.884339 2.837597 2.426786 5.434971 2.109559 16 O 2.512431 2.763121 3.269772 3.424263 2.287846 17 H 3.520724 3.623079 4.096354 2.441508 2.418625 18 C 7.268641 6.988433 7.451464 1.518160 4.881758 19 H 7.959168 7.598544 7.933420 2.165438 5.259934 20 H 7.438452 6.981427 7.689670 2.139249 5.145336 21 H 7.659092 7.591758 8.019768 2.147063 5.599368 22 O 5.038112 5.036575 5.515580 1.255343 3.375577 23 O 5.752252 5.465835 5.522773 1.261855 2.897945 24 H 5.575388 6.240809 5.560217 3.653694 4.186322 25 N 5.084203 5.553991 4.822273 3.427803 3.335627 26 H 5.251495 5.440942 4.996109 2.485879 2.962572 27 C 5.919545 6.288573 5.262858 4.535889 4.004203 28 H 6.009337 6.609621 5.367721 5.457576 4.648039 29 H 5.708816 5.824661 4.769958 4.666961 3.505885 30 H 6.943106 7.237036 6.299335 4.697532 4.783259 11 12 13 14 15 11 H 0.000000 12 C 2.095816 0.000000 13 H 2.264644 1.089931 0.000000 14 H 2.692326 1.096204 1.778087 0.000000 15 H 2.936968 1.092443 1.763429 1.777485 0.000000 16 O 2.487602 3.627872 4.350441 3.967762 4.054565 17 H 2.175814 3.845358 4.348300 4.245040 4.447385 18 C 3.923684 5.945194 5.702718 6.476531 6.754773 19 H 4.252888 6.116872 5.692163 6.625129 6.967420 20 H 4.274470 6.258643 6.025340 6.930115 6.937273 21 H 4.668227 6.732325 6.578937 7.163680 7.576550 22 O 2.683851 4.726135 4.924540 5.170463 5.463222 23 O 1.877200 3.733567 3.492205 4.153045 4.672393 24 H 3.698158 4.787627 5.013783 4.419728 5.805451 25 N 2.896094 3.806827 4.013895 3.446636 4.843690 26 H 2.254942 3.604106 3.640262 3.539785 4.662677 27 C 3.672095 3.942192 3.957442 3.338262 4.973280 28 H 4.488536 4.495039 4.670494 3.685254 5.433260 29 H 3.300861 3.120566 3.033886 2.507996 4.119659 30 H 4.279004 4.730214 4.534394 4.233571 5.785969 16 17 18 19 20 16 O 0.000000 17 H 1.021434 0.000000 18 C 4.802687 3.796965 0.000000 19 H 5.574570 4.595155 1.089010 0.000000 20 H 4.982583 4.030728 1.092762 1.781914 0.000000 21 H 5.165620 4.147136 1.091940 1.788479 1.758934 22 O 2.535534 1.519061 2.368065 3.271462 2.700237 23 O 3.636424 2.834791 2.389835 2.514270 3.064240 24 H 4.155596 3.732815 4.747196 4.989775 5.674072 25 N 3.757041 3.408952 4.681169 4.871702 5.536782 26 H 3.533937 2.973369 3.732611 3.896887 4.571218 27 C 4.974610 4.722548 5.672952 5.619254 6.560421 28 H 5.434071 5.327569 6.634361 6.638817 7.528188 29 H 4.937681 4.774662 5.858284 5.759169 6.639302 30 H 5.777721 5.375146 5.595211 5.364313 6.558639 21 22 23 24 25 21 H 0.000000 22 O 2.631854 0.000000 23 O 3.138429 2.230699 0.000000 24 H 4.767788 3.709017 3.292435 0.000000 25 N 4.930087 3.584878 2.793002 1.014931 0.000000 26 H 4.107705 2.874065 1.761354 1.656895 1.037480 27 C 6.010342 4.916558 3.611146 2.066538 1.470736 28 H 6.887560 5.681324 4.619956 2.435088 2.104785 29 H 6.372033 5.108842 3.579811 2.947239 2.090308 30 H 5.888203 5.282235 3.758442 2.434933 2.129454 26 27 28 29 30 26 H 0.000000 27 C 2.076670 0.000000 28 H 2.973031 1.090058 0.000000 29 H 2.394239 1.089959 1.770158 0.000000 30 H 2.455047 1.090894 1.781222 1.774352 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469050 -0.996134 -0.130227 2 8 0 -1.795033 0.559749 -1.095502 3 1 0 -0.751935 1.266295 -1.017203 4 1 0 -1.898431 0.249827 -1.998337 5 6 0 -2.880772 -1.513803 -0.109308 6 1 0 -3.177002 -1.786963 -1.120765 7 1 0 -2.907967 -2.408162 0.519024 8 1 0 -3.575149 -0.773889 0.281699 9 6 0 2.386483 -0.531045 0.096342 10 7 0 -0.944120 -0.536238 1.036642 11 1 0 0.045025 -0.274434 0.997152 12 6 0 -1.745218 0.261168 1.946157 13 1 0 -1.089875 0.643008 2.728891 14 1 0 -2.222514 1.108028 1.439520 15 1 0 -2.520994 -0.341282 2.424337 16 8 0 -0.674389 -1.671515 -0.931259 17 1 0 0.313468 -1.435181 -0.823499 18 6 0 3.876253 -0.746252 0.294035 19 1 0 4.290374 -0.021360 0.993304 20 1 0 4.041257 -1.756908 0.675450 21 1 0 4.387559 -0.675964 -0.668233 22 8 0 1.819135 -1.241312 -0.769408 23 8 0 1.809046 0.338290 0.805638 24 1 0 0.705276 2.173176 -1.695365 25 7 0 0.232231 1.972801 -0.820058 26 1 0 0.883358 1.421937 -0.229340 27 6 0 -0.164412 3.212432 -0.135184 28 1 0 -0.884580 3.755376 -0.747391 29 1 0 -0.640231 2.949052 0.809400 30 1 0 0.695801 3.851606 0.068630 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9598769 0.5955907 0.4739997 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.7841606365 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 836.7630449485 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= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000212 -0.000036 0.000106 Ang= -0.03 deg. 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= 13803075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2136. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2134 1448. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2144. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2136 1649. Error on total polarization charges = 0.00566 SCF Done: E(RwB97XD) = -649.903026904 A.U. after 13 cycles NFock= 13 Conv=0.73D-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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.68D+01 1.56D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 3.76D+00 3.59D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 7.39D-02 2.76D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.59D-04 2.64D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.95D-06 1.62D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.46D-08 1.10D-05. 82 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.49D-11 9.82D-07. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.56D-13 4.92D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.72D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 641 with 93 vectors. Isotropic polarizability for W= 0.000000 119.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24852 -19.21521 -19.19019 -19.19015 -14.46910 Alpha occ. eigenvalues -- -14.43354 -10.42517 -10.37596 -10.32458 -10.31005 Alpha occ. eigenvalues -- -10.28127 -10.26227 -1.17472 -1.14123 -1.07210 Alpha occ. eigenvalues -- -1.04763 -1.03115 -1.02060 -0.85229 -0.81274 Alpha occ. eigenvalues -- -0.79741 -0.79320 -0.69521 -0.65453 -0.63537 Alpha occ. eigenvalues -- -0.62326 -0.59517 -0.57818 -0.57442 -0.55753 Alpha occ. eigenvalues -- -0.52909 -0.52382 -0.52181 -0.51752 -0.51181 Alpha occ. eigenvalues -- -0.50639 -0.48602 -0.48309 -0.48071 -0.46820 Alpha occ. eigenvalues -- -0.46612 -0.46301 -0.44377 -0.43226 -0.37070 Alpha occ. eigenvalues -- -0.36447 -0.34629 -0.33868 -0.33055 -0.32451 Alpha virt. eigenvalues -- 0.10224 0.11559 0.11928 0.13387 0.13882 Alpha virt. eigenvalues -- 0.15123 0.16707 0.17160 0.17901 0.18591 Alpha virt. eigenvalues -- 0.19730 0.20714 0.20776 0.21361 0.22084 Alpha virt. eigenvalues -- 0.23220 0.23988 0.24546 0.26302 0.27368 Alpha virt. eigenvalues -- 0.29099 0.30722 0.31446 0.33920 0.35490 Alpha virt. eigenvalues -- 0.36607 0.37740 0.38238 0.39126 0.40243 Alpha virt. eigenvalues -- 0.41026 0.41143 0.41489 0.42142 0.43813 Alpha virt. eigenvalues -- 0.45353 0.46609 0.48019 0.48705 0.51084 Alpha virt. eigenvalues -- 0.51579 0.52238 0.54561 0.55798 0.57118 Alpha virt. eigenvalues -- 0.58415 0.59665 0.60732 0.62359 0.62638 Alpha virt. eigenvalues -- 0.63426 0.64795 0.65628 0.66297 0.67101 Alpha virt. eigenvalues -- 0.67289 0.67724 0.67816 0.68575 0.69398 Alpha virt. eigenvalues -- 0.69834 0.71158 0.72178 0.75315 0.75881 Alpha virt. eigenvalues -- 0.77673 0.78198 0.80084 0.83608 0.84556 Alpha virt. eigenvalues -- 0.86669 0.87663 0.87786 0.89890 0.92869 Alpha virt. eigenvalues -- 0.94013 0.95002 0.97356 1.00880 1.02214 Alpha virt. eigenvalues -- 1.04399 1.06879 1.07983 1.11383 1.12313 Alpha virt. eigenvalues -- 1.13541 1.15604 1.17571 1.21353 1.21779 Alpha virt. eigenvalues -- 1.23524 1.24674 1.27209 1.29454 1.31342 Alpha virt. eigenvalues -- 1.32872 1.33707 1.39278 1.39847 1.43433 Alpha virt. eigenvalues -- 1.44488 1.45862 1.48061 1.50040 1.51015 Alpha virt. eigenvalues -- 1.51372 1.52397 1.53500 1.54295 1.54862 Alpha virt. eigenvalues -- 1.55162 1.56808 1.57574 1.58300 1.59427 Alpha virt. eigenvalues -- 1.59795 1.60069 1.60796 1.61571 1.62869 Alpha virt. eigenvalues -- 1.63493 1.65102 1.66201 1.66521 1.67313 Alpha virt. eigenvalues -- 1.69382 1.71696 1.73281 1.74326 1.76358 Alpha virt. eigenvalues -- 1.77820 1.79520 1.81936 1.81978 1.84785 Alpha virt. eigenvalues -- 1.87045 1.87725 1.89496 1.91333 1.92495 Alpha virt. eigenvalues -- 1.93005 1.93693 1.94297 1.96238 1.98103 Alpha virt. eigenvalues -- 2.00832 2.01375 2.01882 2.05586 2.08480 Alpha virt. eigenvalues -- 2.09778 2.13458 2.15174 2.15960 2.18083 Alpha virt. eigenvalues -- 2.19585 2.22050 2.23083 2.24302 2.25771 Alpha virt. eigenvalues -- 2.27283 2.29964 2.34023 2.38795 2.40607 Alpha virt. eigenvalues -- 2.42123 2.44585 2.45577 2.47419 2.48017 Alpha virt. eigenvalues -- 2.49132 2.49943 2.51291 2.53486 2.53746 Alpha virt. eigenvalues -- 2.54370 2.55352 2.55697 2.56950 2.59579 Alpha virt. eigenvalues -- 2.60335 2.61481 2.63633 2.63827 2.64856 Alpha virt. eigenvalues -- 2.65270 2.66348 2.67826 2.68783 2.71596 Alpha virt. eigenvalues -- 2.73293 2.73893 2.76623 2.79407 2.79939 Alpha virt. eigenvalues -- 2.82382 2.84547 2.85376 2.88364 2.90845 Alpha virt. eigenvalues -- 2.92518 2.96484 2.96995 2.99958 3.01499 Alpha virt. eigenvalues -- 3.02989 3.04303 3.07373 3.11131 3.14969 Alpha virt. eigenvalues -- 3.16327 3.17170 3.19130 3.22149 3.24613 Alpha virt. eigenvalues -- 3.26820 3.27410 3.29554 3.35339 3.39606 Alpha virt. eigenvalues -- 3.39968 3.42743 3.45251 3.47526 3.49453 Alpha virt. eigenvalues -- 3.57336 3.62642 3.65760 3.73246 3.74601 Alpha virt. eigenvalues -- 3.84231 3.87498 3.88387 3.89093 3.89209 Alpha virt. eigenvalues -- 3.89407 3.91323 3.95614 3.96249 3.99254 Alpha virt. eigenvalues -- 4.02594 4.10718 4.15432 4.24649 4.28553 Alpha virt. eigenvalues -- 4.64257 4.81124 4.91005 4.95736 4.98347 Alpha virt. eigenvalues -- 5.02801 5.05616 5.11916 5.14794 5.19181 Alpha virt. eigenvalues -- 5.26318 5.46025 5.49959 5.68704 5.77861 Alpha virt. eigenvalues -- 5.93957 5.99903 23.84970 23.93410 23.99695 Alpha virt. eigenvalues -- 24.02915 24.06673 24.07065 35.66894 35.73584 Alpha virt. eigenvalues -- 50.05549 50.08470 50.11610 50.16509 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.706662 0.089736 -0.008789 -0.011228 0.342383 -0.023639 2 O 0.089736 8.276274 0.169967 0.295440 -0.039436 0.000111 3 H -0.008789 0.169967 0.349391 -0.013341 0.002776 -0.000228 4 H -0.011228 0.295440 -0.013341 0.442799 -0.002430 0.001115 5 C 0.342383 -0.039436 0.002776 -0.002430 4.916332 0.394938 6 H -0.023639 0.000111 -0.000228 0.001115 0.394938 0.519283 7 H -0.040743 0.004810 -0.000330 -0.000200 0.395624 -0.016021 8 H -0.022577 0.001660 -0.000083 -0.000180 0.398049 -0.019894 9 C 0.004228 -0.000344 0.000908 -0.000028 0.000081 -0.000003 10 N 0.384459 -0.053128 0.000722 0.004368 -0.072553 0.005536 11 H -0.031684 0.003548 0.000477 -0.000417 0.004101 -0.000120 12 C -0.057439 -0.003961 -0.000489 0.000106 -0.005361 0.000104 13 H 0.006063 -0.000097 -0.000105 0.000025 0.000086 0.000006 14 H -0.013045 0.015225 -0.001971 -0.000652 -0.003530 0.000190 15 H -0.005782 -0.000763 0.000132 0.000008 0.003948 -0.000048 16 O 0.384165 -0.050565 0.004664 0.007448 -0.057783 0.003286 17 H -0.035222 0.005407 0.000747 0.000076 0.002326 0.000197 18 C 0.000098 -0.000002 0.000038 -0.000000 0.000001 0.000000 19 H -0.000009 0.000000 -0.000008 0.000000 -0.000000 -0.000000 20 H -0.000003 0.000000 -0.000002 0.000000 -0.000000 -0.000000 21 H -0.000010 0.000000 0.000002 -0.000000 -0.000000 -0.000000 22 O 0.002490 -0.000082 0.000607 -0.000051 0.000019 0.000012 23 O 0.001095 -0.000026 -0.000473 -0.000017 0.000003 0.000004 24 H -0.000045 0.002789 -0.007110 -0.000209 -0.000007 -0.000000 25 N 0.001104 -0.113668 0.193024 0.007779 0.000039 0.000028 26 H 0.002112 0.001195 -0.010451 0.000182 0.000022 -0.000006 27 C 0.000042 0.006428 -0.022155 -0.000404 -0.000010 -0.000001 28 H 0.000015 0.001983 -0.004442 0.000130 0.000004 -0.000001 29 H 0.000172 0.000170 -0.003266 -0.000018 -0.000005 -0.000001 30 H -0.000022 -0.000199 0.003478 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040743 -0.022577 0.004228 0.384459 -0.031684 -0.057439 2 O 0.004810 0.001660 -0.000344 -0.053128 0.003548 -0.003961 3 H -0.000330 -0.000083 0.000908 0.000722 0.000477 -0.000489 4 H -0.000200 -0.000180 -0.000028 0.004368 -0.000417 0.000106 5 C 0.395624 0.398049 0.000081 -0.072553 0.004101 -0.005361 6 H -0.016021 -0.019894 -0.000003 0.005536 -0.000120 0.000104 7 H 0.530539 -0.021044 -0.000002 0.002347 0.000021 -0.000796 8 H -0.021044 0.524117 0.000001 -0.003242 -0.000258 0.001688 9 C -0.000002 0.000001 4.538198 -0.001243 -0.007980 0.000364 10 N 0.002347 -0.003242 -0.001243 6.663429 0.342363 0.296732 11 H 0.000021 -0.000258 -0.007980 0.342363 0.421183 -0.032541 12 C -0.000796 0.001688 0.000364 0.296732 -0.032541 4.812581 13 H -0.000079 0.000491 0.000013 -0.020088 -0.011016 0.405800 14 H 0.000671 -0.000305 0.000014 -0.045912 0.003589 0.405007 15 H -0.000256 -0.001887 -0.000012 -0.035442 0.002846 0.413499 16 O 0.000670 0.003521 0.001584 -0.059085 -0.003126 0.003039 17 H -0.000283 -0.000173 -0.015138 0.000299 0.005156 -0.000452 18 C -0.000000 0.000000 0.326341 -0.000310 0.002755 0.000004 19 H -0.000000 -0.000000 -0.034853 0.000027 -0.000075 -0.000002 20 H 0.000000 -0.000000 -0.025451 0.000053 -0.000563 0.000001 21 H -0.000000 -0.000000 -0.027618 0.000004 0.000015 -0.000000 22 O 0.000009 0.000011 0.484217 0.000344 -0.001765 0.000041 23 O -0.000001 0.000002 0.459291 -0.027887 0.066867 -0.000396 24 H -0.000001 -0.000001 0.000603 -0.000010 0.000146 0.000008 25 N 0.000035 0.000003 0.001451 -0.000240 -0.000158 0.000333 26 H -0.000005 -0.000001 -0.013059 0.001890 -0.002618 -0.000391 27 C -0.000001 0.000018 0.000253 -0.000397 -0.000253 -0.000536 28 H -0.000001 0.000010 -0.000023 0.000073 -0.000065 -0.000073 29 H -0.000002 -0.000023 -0.000013 0.000432 0.000114 0.001246 30 H 0.000000 0.000001 0.000054 -0.000008 -0.000048 0.000018 13 14 15 16 17 18 1 C 0.006063 -0.013045 -0.005782 0.384165 -0.035222 0.000098 2 O -0.000097 0.015225 -0.000763 -0.050565 0.005407 -0.000002 3 H -0.000105 -0.001971 0.000132 0.004664 0.000747 0.000038 4 H 0.000025 -0.000652 0.000008 0.007448 0.000076 -0.000000 5 C 0.000086 -0.003530 0.003948 -0.057783 0.002326 0.000001 6 H 0.000006 0.000190 -0.000048 0.003286 0.000197 0.000000 7 H -0.000079 0.000671 -0.000256 0.000670 -0.000283 -0.000000 8 H 0.000491 -0.000305 -0.001887 0.003521 -0.000173 0.000000 9 C 0.000013 0.000014 -0.000012 0.001584 -0.015138 0.326341 10 N -0.020088 -0.045912 -0.035442 -0.059085 0.000299 -0.000310 11 H -0.011016 0.003589 0.002846 -0.003126 0.005156 0.002755 12 C 0.405800 0.405007 0.413499 0.003039 -0.000452 0.000004 13 H 0.525668 -0.026901 -0.021248 -0.000174 0.000010 0.000002 14 H -0.026901 0.580189 -0.039802 0.000121 0.000058 -0.000002 15 H -0.021248 -0.039802 0.545453 0.000001 -0.000058 -0.000001 16 O -0.000174 0.000121 0.000001 7.877367 0.297903 -0.000135 17 H 0.000010 0.000058 -0.000058 0.297903 0.334085 0.002251 18 C 0.000002 -0.000002 -0.000001 -0.000135 0.002251 5.009315 19 H 0.000001 0.000000 0.000000 0.000012 -0.000206 0.382327 20 H -0.000002 0.000000 0.000000 0.000012 -0.000027 0.390993 21 H 0.000000 -0.000000 0.000000 0.000010 -0.000010 0.389636 22 O 0.000015 -0.000011 -0.000001 -0.045376 0.104130 -0.090855 23 O 0.001157 -0.000170 -0.000083 -0.000152 0.001441 -0.085028 24 H 0.000001 -0.000037 0.000000 -0.000079 0.000134 0.000020 25 N 0.000005 0.000588 0.000002 -0.000476 -0.000141 -0.000361 26 H 0.000088 -0.000707 0.000070 -0.000399 0.001003 0.001554 27 C 0.000057 0.000870 0.000031 0.000012 -0.000036 0.000020 28 H 0.000006 0.000027 -0.000002 0.000006 -0.000011 -0.000001 29 H 0.000497 -0.000698 0.000123 -0.000013 0.000025 0.000007 30 H -0.000011 0.000161 -0.000003 0.000001 -0.000010 -0.000009 19 20 21 22 23 24 1 C -0.000009 -0.000003 -0.000010 0.002490 0.001095 -0.000045 2 O 0.000000 0.000000 0.000000 -0.000082 -0.000026 0.002789 3 H -0.000008 -0.000002 0.000002 0.000607 -0.000473 -0.007110 4 H 0.000000 0.000000 -0.000000 -0.000051 -0.000017 -0.000209 5 C -0.000000 -0.000000 -0.000000 0.000019 0.000003 -0.000007 6 H -0.000000 -0.000000 -0.000000 0.000012 0.000004 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000011 0.000002 -0.000001 9 C -0.034853 -0.025451 -0.027618 0.484217 0.459291 0.000603 10 N 0.000027 0.000053 0.000004 0.000344 -0.027887 -0.000010 11 H -0.000075 -0.000563 0.000015 -0.001765 0.066867 0.000146 12 C -0.000002 0.000001 -0.000000 0.000041 -0.000396 0.000008 13 H 0.000001 -0.000002 0.000000 0.000015 0.001157 0.000001 14 H 0.000000 0.000000 -0.000000 -0.000011 -0.000170 -0.000037 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000083 0.000000 16 O 0.000012 0.000012 0.000010 -0.045376 -0.000152 -0.000079 17 H -0.000206 -0.000027 -0.000010 0.104130 0.001441 0.000134 18 C 0.382327 0.390993 0.389636 -0.090855 -0.085028 0.000020 19 H 0.550903 -0.018383 -0.019906 0.005169 0.011990 -0.000017 20 H -0.018383 0.531265 -0.019201 0.003120 0.001419 -0.000002 21 H -0.019906 -0.019201 0.540322 0.005020 0.001970 0.000007 22 O 0.005169 0.003120 0.005020 8.140678 -0.097978 0.000308 23 O 0.011990 0.001419 0.001970 -0.097978 8.165382 -0.000059 24 H -0.000017 -0.000002 0.000007 0.000308 -0.000059 0.437117 25 N 0.000006 -0.000006 0.000101 0.001083 -0.035690 0.360843 26 H 0.000143 0.000119 -0.000711 0.000549 0.072305 -0.018451 27 C -0.000002 -0.000001 -0.000002 0.000015 0.001037 -0.029139 28 H 0.000000 -0.000000 0.000000 -0.000002 -0.000056 -0.004830 29 H -0.000002 -0.000000 -0.000000 -0.000005 0.000555 0.006782 30 H 0.000010 0.000000 -0.000000 -0.000003 0.000279 -0.005263 25 26 27 28 29 30 1 C 0.001104 0.002112 0.000042 0.000015 0.000172 -0.000022 2 O -0.113668 0.001195 0.006428 0.001983 0.000170 -0.000199 3 H 0.193024 -0.010451 -0.022155 -0.004442 -0.003266 0.003478 4 H 0.007779 0.000182 -0.000404 0.000130 -0.000018 -0.000000 5 C 0.000039 0.000022 -0.000010 0.000004 -0.000005 0.000000 6 H 0.000028 -0.000006 -0.000001 -0.000001 -0.000001 0.000000 7 H 0.000035 -0.000005 -0.000001 -0.000001 -0.000002 0.000000 8 H 0.000003 -0.000001 0.000018 0.000010 -0.000023 0.000001 9 C 0.001451 -0.013059 0.000253 -0.000023 -0.000013 0.000054 10 N -0.000240 0.001890 -0.000397 0.000073 0.000432 -0.000008 11 H -0.000158 -0.002618 -0.000253 -0.000065 0.000114 -0.000048 12 C 0.000333 -0.000391 -0.000536 -0.000073 0.001246 0.000018 13 H 0.000005 0.000088 0.000057 0.000006 0.000497 -0.000011 14 H 0.000588 -0.000707 0.000870 0.000027 -0.000698 0.000161 15 H 0.000002 0.000070 0.000031 -0.000002 0.000123 -0.000003 16 O -0.000476 -0.000399 0.000012 0.000006 -0.000013 0.000001 17 H -0.000141 0.001003 -0.000036 -0.000011 0.000025 -0.000010 18 C -0.000361 0.001554 0.000020 -0.000001 0.000007 -0.000009 19 H 0.000006 0.000143 -0.000002 0.000000 -0.000002 0.000010 20 H -0.000006 0.000119 -0.000001 -0.000000 -0.000000 0.000000 21 H 0.000101 -0.000711 -0.000002 0.000000 -0.000000 -0.000000 22 O 0.001083 0.000549 0.000015 -0.000002 -0.000005 -0.000003 23 O -0.035690 0.072305 0.001037 -0.000056 0.000555 0.000279 24 H 0.360843 -0.018451 -0.029139 -0.004830 0.006782 -0.005263 25 N 6.564420 0.315793 0.267295 -0.027665 -0.030280 -0.024566 26 H 0.315793 0.411444 -0.032223 0.006767 -0.005495 -0.006041 27 C 0.267295 -0.032223 4.811537 0.410129 0.408779 0.411722 28 H -0.027665 0.006767 0.410129 0.522694 -0.022914 -0.025103 29 H -0.030280 -0.005495 0.408779 -0.022914 0.519104 -0.025017 30 H -0.024566 -0.006041 0.411722 -0.025103 -0.025017 0.526219 Mulliken charges: 1 1 C 0.325410 2 O -0.612472 3 H 0.346311 4 H 0.269698 5 C -0.279618 6 H 0.135151 7 H 0.145038 8 H 0.140096 9 C 0.308168 10 N -0.383531 11 H 0.239508 12 C -0.238134 13 H 0.139730 14 H 0.127033 15 H 0.139272 16 O -0.366457 17 H 0.296520 18 C -0.328658 19 H 0.122877 20 H 0.136655 21 H 0.130373 22 O -0.511709 23 O -0.536781 24 H 0.256502 25 N -0.480681 26 H 0.275324 27 C -0.233085 28 H 0.143345 29 H 0.149751 30 H 0.144363 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.325410 2 O -0.342773 5 C 0.140667 9 C 0.308168 10 N -0.144023 12 C 0.167901 16 O -0.069937 18 C 0.061246 22 O -0.511709 23 O -0.536781 25 N 0.397456 27 C 0.204374 APT charges: 1 1 C 1.723224 2 O -1.259119 3 H 0.808242 4 H 0.244778 5 C -0.075437 6 H 0.026085 7 H 0.002499 8 H 0.025849 9 C 1.407812 10 N -0.952771 11 H 0.387313 12 C 0.373915 13 H 0.013752 14 H -0.035435 15 H -0.024667 16 O -1.133258 17 H 0.763399 18 C -0.097303 19 H -0.006315 20 H 0.008476 21 H 0.007386 22 O -1.166004 23 O -1.222315 24 H 0.182791 25 N -0.725157 26 H 0.423063 27 C 0.300348 28 H -0.000446 29 H 0.015877 30 H -0.016582 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723224 2 O -1.014341 5 C -0.021004 9 C 1.407812 10 N -0.565458 12 C 0.327565 16 O -0.369859 18 C -0.087756 22 O -1.166004 23 O -1.222315 25 N 0.688938 27 C 0.299198 Electronic spatial extent (au): = 2689.1888 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8099 Y= 5.1720 Z= -0.5880 Tot= 5.9153 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.2719 YY= -68.6863 ZZ= -70.9218 XY= 4.6115 XZ= -2.5038 YZ= -6.9778 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3119 YY= 2.2737 ZZ= 0.0382 XY= 4.6115 XZ= -2.5038 YZ= -6.9778 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1247 YYY= 44.0974 ZZZ= -19.1311 XYY= -2.0460 XXY= -10.2867 XXZ= -1.4975 XZZ= -13.4126 YZZ= 12.9760 YYZ= -3.6246 XYZ= -10.8123 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1886.3971 YYYY= -964.0420 ZZZZ= -429.9127 XXXY= 21.4350 XXXZ= -1.1701 YYYX= 9.4932 YYYZ= -36.5163 ZZZX= 12.4873 ZZZY= -13.2874 XXYY= -491.3521 XXZZ= -387.0699 YYZZ= -248.3541 XXYZ= -12.7447 YYXZ= 2.4935 ZZXY= 5.7719 N-N= 8.367630449485D+02 E-N=-3.197879511762D+03 KE= 6.476727498707D+02 Exact polarizability: 129.682 1.557 116.905 1.500 5.023 110.646 Approx polarizability: 110.409 -0.326 108.699 2.180 7.861 109.772 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000642 -0.000000607 -0.000001683 2 8 0.000000828 -0.000000531 -0.000001459 3 1 0.000000121 0.000000100 0.000000194 4 1 0.000000641 0.000000216 -0.000000247 5 6 0.000000695 -0.000001381 -0.000002794 6 1 0.000000661 -0.000000517 -0.000001178 7 1 0.000000310 -0.000000630 -0.000001376 8 1 0.000000001 -0.000000863 -0.000001369 9 6 -0.000000402 -0.000000680 -0.000001100 10 7 -0.000000482 -0.000000860 -0.000001173 11 1 -0.000000315 -0.000000188 -0.000000096 12 6 -0.000001695 -0.000001510 -0.000001279 13 1 -0.000001010 -0.000000726 -0.000000205 14 1 -0.000000518 -0.000000698 -0.000000249 15 1 -0.000000618 -0.000000936 -0.000000750 16 8 0.000001931 0.000000366 -0.000001485 17 1 0.000000244 0.000000193 -0.000000290 18 6 -0.000015069 0.000013996 0.000000749 19 1 0.000006381 0.000008633 -0.000006154 20 1 -0.000001934 0.000000222 0.000023674 21 1 0.000009271 -0.000018456 -0.000010529 22 8 0.000002499 0.000004082 0.000003173 23 8 0.000000238 -0.000001159 0.000001042 24 1 0.000000091 0.000000301 0.000001078 25 7 0.000000306 0.000000861 0.000000902 26 1 -0.000000316 0.000000620 0.000000364 27 6 -0.000001352 0.000000232 0.000001176 28 1 0.000000019 -0.000000206 0.000000523 29 1 -0.000000558 -0.000000076 -0.000000315 30 1 -0.000000610 0.000000202 0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023674 RMS 0.000004433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07321 0.00003 0.00014 0.00026 0.00055 Eigenvalues --- 0.00082 0.00097 0.00134 0.00159 0.00208 Eigenvalues --- 0.00237 0.00289 0.00424 0.00585 0.00776 Eigenvalues --- 0.00856 0.01142 0.01367 0.01435 0.01728 Eigenvalues --- 0.02348 0.02885 0.03166 0.03392 0.03841 Eigenvalues --- 0.04301 0.04485 0.04747 0.04930 0.05278 Eigenvalues --- 0.05683 0.06477 0.07139 0.07842 0.08152 Eigenvalues --- 0.08293 0.08881 0.09531 0.09553 0.09805 Eigenvalues --- 0.09956 0.10208 0.10426 0.10649 0.11407 Eigenvalues --- 0.11910 0.12694 0.13460 0.14571 0.15366 Eigenvalues --- 0.15755 0.17328 0.17670 0.19279 0.21488 Eigenvalues --- 0.23129 0.23759 0.24302 0.29021 0.32689 Eigenvalues --- 0.39748 0.40744 0.44280 0.53182 0.62363 Eigenvalues --- 0.64707 0.65642 0.72726 0.76919 0.78207 Eigenvalues --- 0.81195 0.83157 0.83982 0.85635 0.86221 Eigenvalues --- 0.87071 0.89800 0.94245 1.05859 1.07652 Eigenvalues --- 1.10028 1.11320 1.16546 1.37567 Eigenvectors required to have negative eigenvalues: X3 Y2 Y1 Y3 Z1 1 0.59289 -0.40722 0.33512 0.30530 -0.29388 Z2 Z3 Y4 Z4 X17 1 0.23132 0.14244 -0.13204 0.10715 -0.09539 RFO step: Lambda0=3.345934640D-14 Lambda=-1.87297805D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 B after Tr= 0.000552 0.001478 -0.002128 Rot= 1.000000 -0.000478 -0.000107 -0.000144 Ang= -0.06 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.86409 0.00000 0.00000 0.00213 0.00310 -2.86099 Y1 -1.59024 -0.00000 0.00000 -0.00066 0.00018 -1.59005 Z1 -0.18825 -0.00000 0.00000 -0.00264 -0.00568 -0.19392 X2 -3.25840 0.00000 0.00000 -0.00291 -0.00319 -3.26159 Y2 1.22689 -0.00000 0.00000 0.00363 0.00632 1.23321 Z2 -2.25219 -0.00000 0.00000 0.00356 0.00331 -2.24888 X3 -1.20279 0.00000 0.00000 -0.00313 -0.00374 -1.20653 Y3 2.43487 0.00000 0.00000 0.00287 0.00608 2.44095 Z3 -2.17904 0.00000 0.00000 0.00411 0.00457 -2.17448 X4 -3.47412 0.00000 0.00000 -0.00444 -0.00488 -3.47900 Y4 0.51914 0.00000 0.00000 0.00712 0.01133 0.53047 Z4 -3.90886 -0.00000 0.00000 0.00227 0.00139 -3.90747 X5 -5.59247 0.00000 0.00000 0.00319 0.00440 -5.58807 Y5 -2.38148 -0.00000 0.00000 -0.00414 -0.00415 -2.38563 Z5 -0.11471 -0.00000 0.00000 -0.00210 -0.00532 -0.12003 X6 -6.16471 0.00000 0.00000 0.00229 0.00328 -6.16144 Y6 -3.01243 -0.00000 0.00000 -0.00060 0.00101 -3.01141 Z6 -1.98758 -0.00000 0.00000 -0.00302 -0.00670 -1.99428 X7 -5.77189 0.00000 0.00000 0.00615 0.00810 -5.76379 Y7 -3.96246 -0.00000 0.00000 -0.00725 -0.00857 -3.97102 Z7 1.20333 -0.00000 0.00000 -0.00544 -0.01012 1.19320 X8 -6.81471 0.00000 0.00000 0.00193 0.00283 -6.81188 Y8 -0.84331 -0.00000 0.00000 -0.00689 -0.00784 -0.85115 Z8 0.48781 -0.00000 0.00000 0.00238 0.00090 0.48871 X9 4.45948 -0.00000 0.00000 0.00160 0.00254 4.46202 Y9 -1.16867 -0.00000 0.00000 0.00876 0.01125 -1.15742 Z9 0.28898 -0.00000 0.00000 -0.01037 -0.01456 0.27442 X10 -1.83997 -0.00000 0.00000 0.00272 0.00387 -1.83611 Y10 -0.61344 -0.00000 0.00000 -0.00399 -0.00491 -0.61835 Z10 1.95620 -0.00000 0.00000 -0.00152 -0.00384 1.95236 X11 0.05927 -0.00000 0.00000 0.00260 0.00362 0.06289 Y11 -0.25249 -0.00000 0.00000 -0.00299 -0.00328 -0.25577 Z11 1.87320 -0.00000 0.00000 -0.00117 -0.00356 1.86964 X12 -3.26695 -0.00000 0.00000 0.00255 0.00354 -3.26341 Y12 1.12573 -0.00000 0.00000 -0.00806 -0.01089 1.11484 Z12 3.52321 -0.00000 0.00000 0.00287 0.00251 3.52572 X13 -1.99891 -0.00000 0.00000 0.00284 0.00392 -1.99499 Y13 1.88048 -0.00000 0.00000 -0.01058 -0.01441 1.86606 Z13 4.96011 -0.00000 0.00000 0.00393 0.00401 4.96412 X14 -4.04728 -0.00000 0.00000 0.00148 0.00178 -4.04550 Y14 2.69985 -0.00000 0.00000 -0.00606 -0.00807 2.69178 Z14 2.42574 -0.00000 0.00000 0.00652 0.00783 2.43356 X15 -4.81695 -0.00000 0.00000 0.00339 0.00486 -4.81209 Y15 0.16490 -0.00000 0.00000 -0.01083 -0.01503 0.14987 Z15 4.49074 -0.00000 0.00000 0.00145 0.00050 4.49124 X16 -1.43586 0.00000 0.00000 0.00275 0.00385 -1.43201 Y16 -3.08265 0.00000 0.00000 0.00418 0.00676 -3.07589 Z16 -1.56963 -0.00000 0.00000 -0.00730 -0.01206 -1.58169 X17 0.45458 0.00000 0.00000 0.00200 0.00305 0.45762 Y17 -2.74683 0.00000 0.00000 0.01064 0.01358 -2.73325 Z17 -1.37149 -0.00000 0.00000 -0.01299 -0.01783 -1.38932 X18 7.23623 -0.00002 0.00000 -0.00418 -0.00297 7.23326 Y18 -1.73105 0.00001 0.00000 -0.00744 -0.00460 -1.73564 Z18 0.74067 0.00000 0.00000 0.00406 -0.00127 0.73939 X19 8.09535 0.00001 0.00000 0.03449 0.03551 8.13085 Y19 -0.31393 0.00001 0.00000 0.07200 0.07404 -0.23988 Z19 1.96082 -0.00001 0.00000 -0.11516 -0.11926 1.84156 X20 7.40942 -0.00000 0.00000 -0.03995 -0.03800 7.37141 Y20 -3.59271 0.00000 0.00000 0.06410 0.06600 -3.52671 Z20 1.61732 0.00002 0.00000 0.16508 0.15801 1.77533 X21 8.22947 0.00001 0.00000 -0.01983 -0.01893 8.21054 Y21 -1.81107 -0.00002 0.00000 -0.18494 -0.18008 -1.99115 Z21 -1.06626 -0.00001 0.00000 0.00438 -0.00141 -1.06767 X22 3.31688 0.00000 0.00000 0.00228 0.00328 3.32017 Y22 -2.56446 0.00000 0.00000 0.02257 0.02622 -2.53824 Z22 -1.25174 0.00000 0.00000 -0.02350 -0.02876 -1.28051 X23 3.46762 0.00000 0.00000 0.00132 0.00201 3.46963 Y23 0.64672 -0.00000 0.00000 -0.00017 0.00090 0.64762 Z23 1.47502 0.00000 0.00000 0.00312 0.00087 1.47589 X24 1.67521 0.00000 0.00000 -0.00099 -0.00230 1.67290 Y24 3.85104 0.00000 0.00000 0.00056 0.00590 3.85695 Z24 -3.54796 0.00000 0.00000 0.00551 0.00671 -3.54125 X25 0.73921 0.00000 0.00000 -0.00231 -0.00321 0.73600 Y25 3.66843 0.00000 0.00000 0.00221 0.00569 3.67412 Z25 -1.88391 0.00000 0.00000 0.00496 0.00619 -1.87772 X26 1.88352 -0.00000 0.00000 -0.00331 -0.00366 1.87986 Y26 2.64149 0.00000 0.00000 0.00241 0.00505 2.64655 Z26 -0.66747 0.00000 0.00000 0.00597 0.00596 -0.66150 X27 0.13628 -0.00000 0.00000 -0.00175 -0.00314 0.13315 Y27 6.15312 0.00000 0.00000 0.00313 0.00540 6.15852 Z27 -0.79429 0.00000 0.00000 0.00308 0.00681 -0.78748 X28 -1.13874 0.00000 0.00000 0.00047 -0.00148 -1.14022 Y28 7.17061 -0.00000 0.00000 0.00349 0.00659 7.17720 Z28 -2.05217 0.00000 0.00000 0.00112 0.00609 -2.04608 X29 -0.81449 -0.00000 0.00000 -0.00415 -0.00507 -0.81956 Y29 5.86308 -0.00000 0.00000 0.00468 0.00496 5.86803 Z29 1.00969 -0.00000 0.00000 0.00209 0.00574 1.01544 X30 1.83582 -0.00000 0.00000 -0.00133 -0.00297 1.83285 Y30 7.27684 0.00000 0.00000 0.00209 0.00455 7.28139 Z30 -0.48028 0.00000 0.00000 0.00455 0.00899 -0.47130 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.180085 0.001800 NO RMS Displacement 0.031510 0.001200 NO Predicted change in Energy=-7.549562D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513970 -0.841421 -0.102621 2 8 0 -1.725960 0.652587 -1.190057 3 1 0 -0.638468 1.291696 -1.150683 4 1 0 -1.841007 0.280714 -2.067747 5 6 0 -2.957080 -1.262421 -0.063517 6 1 0 -3.260491 -1.593571 -1.055329 7 1 0 -3.050067 -2.101375 0.631416 8 1 0 -3.604690 -0.450411 0.258614 9 6 0 2.361201 -0.612479 0.145219 10 7 0 -0.971625 -0.327215 1.033143 11 1 0 0.033279 -0.135346 0.989371 12 6 0 -1.726920 0.589950 1.865730 13 1 0 -1.055702 0.987477 2.626900 14 1 0 -2.140786 1.424426 1.287786 15 1 0 -2.546446 0.079308 2.376663 16 8 0 -0.757789 -1.627692 -0.836997 17 1 0 0.242163 -1.446374 -0.735194 18 6 0 3.827675 -0.918462 0.391271 19 1 0 4.302662 -0.126941 0.974514 20 1 0 3.900784 -1.866257 0.939463 21 1 0 4.344830 -1.053672 -0.564985 22 8 0 1.756957 -1.343179 -0.677616 23 8 0 1.836048 0.342704 0.781009 24 1 0 0.885262 2.041009 -1.873948 25 7 0 0.389476 1.944262 -0.993648 26 1 0 0.994781 1.400493 -0.350053 27 6 0 0.070459 3.258948 -0.416718 28 1 0 -0.603379 3.798011 -1.082738 29 1 0 -0.433690 3.105228 0.537345 30 1 0 0.969900 3.853144 -0.249400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.859978 0.000000 3 H 2.532810 1.262002 0.000000 4 H 2.286451 0.960137 1.819118 0.000000 5 C 1.503775 2.540080 3.616823 2.764746 0.000000 6 H 2.126904 2.723631 3.899855 2.559857 1.088765 7 H 2.117992 3.557434 4.528203 3.797585 1.093354 8 H 2.157427 2.616272 3.717463 3.009497 1.087441 9 C 3.889831 4.481990 3.781964 4.832552 5.361913 10 N 1.359597 2.543945 2.738789 3.277335 2.453427 11 H 2.021130 2.909582 2.658482 3.609989 3.364687 12 C 2.443066 3.056429 3.282670 3.947262 2.943902 13 H 3.317403 3.889802 3.812712 4.812060 3.989439 14 H 2.731335 2.628217 2.867178 3.557744 3.116328 15 H 2.839119 3.704503 4.189563 4.504551 2.814841 16 O 1.315044 2.502335 2.938616 2.515974 2.359784 17 H 1.962172 2.913082 2.906058 3.016311 3.274164 18 C 5.364982 5.984285 5.216211 6.294343 6.808674 19 H 5.958515 6.452698 5.562711 6.867765 7.420962 20 H 5.608545 6.522245 5.911530 6.827954 6.957075 21 H 5.880847 6.336917 5.538686 6.504111 7.322086 22 O 3.358771 4.046775 3.592272 4.185073 4.754555 23 O 3.661362 4.082772 3.279519 4.651879 5.124815 24 H 4.147568 3.035442 1.845626 3.250960 5.380884 25 N 3.489565 2.486377 1.227669 2.982639 4.727303 26 H 3.373607 2.944045 1.822182 3.499438 4.773931 27 C 4.407050 3.258572 2.216159 3.905057 5.452845 28 H 4.828471 3.341466 2.507481 3.856597 5.673331 29 H 4.141570 3.266394 2.486016 4.092056 5.079851 30 H 5.313200 4.289063 3.155974 4.895900 6.451723 6 7 8 9 10 6 H 0.000000 7 H 1.774049 0.000000 8 H 1.775313 1.781087 0.000000 9 C 5.831576 5.633384 5.969169 0.000000 10 N 3.347279 2.762055 2.747381 3.460855 0.000000 11 H 4.141997 3.674293 3.723989 2.521798 1.023994 12 C 3.956284 3.243066 2.681639 4.595511 1.450814 13 H 5.008165 4.183355 3.764789 4.515952 2.067739 14 H 3.981487 3.699850 2.591761 5.071718 2.121327 15 H 3.884192 2.838115 2.426234 5.435339 2.109589 16 O 2.512439 2.763178 3.269740 3.423960 2.287879 17 H 3.520333 3.624284 4.096081 2.441480 2.419259 18 C 7.265709 6.982857 7.448270 1.518129 4.877998 19 H 7.966966 7.620941 7.946280 2.166276 5.278414 20 H 7.438912 6.961645 7.668136 2.138481 5.110557 21 H 7.640212 7.563965 8.014805 2.152632 5.598790 22 O 5.037871 5.039436 5.515508 1.255424 3.376987 23 O 5.752913 5.465347 5.523002 1.261899 2.897480 24 H 5.573830 6.238832 5.560096 3.646427 4.184221 25 N 5.083535 5.553240 4.822445 3.423688 3.334680 26 H 5.250635 5.439408 4.995143 2.482831 2.960568 27 C 5.920303 6.290416 5.265181 4.533345 4.006071 28 H 6.010836 6.612667 5.371795 5.454267 4.650812 29 H 5.710178 5.827778 4.772368 4.667604 3.509538 30 H 6.943518 7.238251 6.301233 4.693957 4.784333 11 12 13 14 15 11 H 0.000000 12 C 2.095796 0.000000 13 H 2.264533 1.089928 0.000000 14 H 2.692303 1.096200 1.778077 0.000000 15 H 2.936943 1.092443 1.763437 1.777514 0.000000 16 O 2.487671 3.627931 4.350453 3.967721 4.054719 17 H 2.176362 3.845609 4.348765 4.244100 4.448337 18 C 3.920260 5.941621 5.698949 6.474210 6.750315 19 H 4.269417 6.137105 5.717024 6.634975 6.994200 20 H 4.237468 6.209828 5.963052 6.888431 6.886039 21 H 4.674272 6.743590 6.596981 7.185885 7.578035 22 O 2.684916 4.726838 4.925732 5.168640 5.465470 23 O 1.876678 3.732625 3.490739 4.152367 4.671375 24 H 3.696078 4.786884 5.013473 4.419695 5.804532 25 N 2.895515 3.806486 4.014018 3.446359 4.843210 26 H 2.253296 3.601989 3.638311 3.537636 4.660557 27 C 3.674193 3.945084 3.961241 3.340719 4.976071 28 H 4.491132 4.499718 4.676014 3.690110 5.437988 29 H 3.305103 3.124688 3.039409 2.510465 4.123472 30 H 4.280171 4.732341 4.537424 4.235325 5.788155 16 17 18 19 20 16 O 0.000000 17 H 1.021344 0.000000 18 C 4.799805 3.795196 0.000000 19 H 5.580501 4.599093 1.091921 0.000000 20 H 4.991495 4.045526 1.097348 1.785484 0.000000 21 H 5.142004 4.124931 1.095516 1.797405 1.766589 22 O 2.535803 1.519396 2.368708 3.269462 2.735790 23 O 3.637085 2.835514 2.389355 2.518372 3.027829 24 H 4.151416 3.724538 4.748419 4.948976 5.681142 25 N 3.754945 3.403662 4.683418 4.845262 5.530484 26 H 3.532495 2.969750 3.735292 3.876804 4.558438 27 C 4.974121 4.719212 5.676291 5.595651 6.540515 28 H 5.433460 5.323467 6.637173 6.611109 7.514034 29 H 4.939068 4.774224 5.862649 5.750744 6.607951 30 H 5.776655 5.371265 5.598711 5.333511 6.535673 21 22 23 24 25 21 H 0.000000 22 O 2.606451 0.000000 23 O 3.171049 2.230705 0.000000 24 H 4.822763 3.693750 3.291965 0.000000 25 N 4.981584 3.574514 2.794095 1.014935 0.000000 26 H 4.158359 2.866347 1.762370 1.656657 1.037446 27 C 6.073789 4.908352 3.613355 2.066592 1.470720 28 H 6.949220 5.671609 4.622067 2.434979 2.104776 29 H 6.430072 5.105232 3.583660 2.947293 2.090307 30 H 5.963772 5.273007 3.759673 2.435191 2.129466 26 27 28 29 30 26 H 0.000000 27 C 2.076697 0.000000 28 H 2.973052 1.090059 0.000000 29 H 2.394604 1.089969 1.770145 0.000000 30 H 2.454842 1.090899 1.781207 1.774377 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468340 -0.996614 -0.130468 2 8 0 -1.796625 0.560643 -1.093119 3 1 0 -0.753399 1.266492 -1.014967 4 1 0 -1.901068 0.252086 -1.996307 5 6 0 -2.879534 -1.515666 -0.109118 6 1 0 -3.176462 -1.787431 -1.120744 7 1 0 -2.905346 -2.411057 0.517804 8 1 0 -3.574211 -0.777011 0.283743 9 6 0 2.386653 -0.527290 0.092135 10 7 0 -0.942823 -0.538007 1.036587 11 1 0 0.046302 -0.276012 0.997168 12 6 0 -1.743579 0.257812 1.947808 13 1 0 -1.087864 0.638530 2.730774 14 1 0 -2.221231 1.105391 1.442721 15 1 0 -2.519003 -0.345510 2.425460 16 8 0 -0.673776 -1.669912 -0.933386 17 1 0 0.313483 -1.430202 -0.828487 18 6 0 3.874006 -0.752176 0.296888 19 1 0 4.304922 0.021196 0.936027 20 1 0 4.018723 -1.733082 0.767051 21 1 0 4.383317 -0.776561 -0.672732 22 8 0 1.818840 -1.230024 -0.779556 23 8 0 1.809771 0.337335 0.807689 24 1 0 0.705298 2.171360 -1.693016 25 7 0 0.231443 1.972454 -0.817806 26 1 0 0.881886 1.421752 -0.226245 27 6 0 -0.164578 3.213170 -0.134572 28 1 0 -0.883447 3.756338 -0.748106 29 1 0 -0.641795 2.951230 0.809719 30 1 0 0.696101 3.851608 0.069606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9597067 0.5956535 0.4743160 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.8010256623 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 836.7799004648 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= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000200 -0.000130 -0.000001 Ang= -0.03 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-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= 13790208. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 2136. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2138 1533. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 2136. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 2143 1618. Error on total polarization charges = 0.00566 SCF Done: E(RwB97XD) = -649.903008302 A.U. after 14 cycles NFock= 14 Conv=0.76D-10 -V/T= 2.0035 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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.68D+01 1.54D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 3.74D+00 3.58D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 7.35D-02 2.74D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.58D-04 2.63D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.93D-06 1.54D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.45D-08 1.12D-05. 82 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.52D-11 1.08D-06. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.61D-13 5.70D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.75D-15 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 641 with 93 vectors. Isotropic polarizability for W= 0.000000 119.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24861 -19.21525 -19.19030 -19.19012 -14.46904 Alpha occ. eigenvalues -- -14.43360 -10.42522 -10.37602 -10.32454 -10.31007 Alpha occ. eigenvalues -- -10.28132 -10.26350 -1.17480 -1.14126 -1.07212 Alpha occ. eigenvalues -- -1.04764 -1.03111 -1.02064 -0.85234 -0.81213 Alpha occ. eigenvalues -- -0.79741 -0.79317 -0.69524 -0.65460 -0.63523 Alpha occ. eigenvalues -- -0.62316 -0.59502 -0.57818 -0.57445 -0.55749 Alpha occ. eigenvalues -- -0.52904 -0.52365 -0.52171 -0.51746 -0.51182 Alpha occ. eigenvalues -- -0.50632 -0.48603 -0.48304 -0.48074 -0.46820 Alpha occ. eigenvalues -- -0.46611 -0.46279 -0.44357 -0.43208 -0.37078 Alpha occ. eigenvalues -- -0.36448 -0.34633 -0.33874 -0.33053 -0.32453 Alpha virt. eigenvalues -- 0.10226 0.11555 0.11907 0.13383 0.13884 Alpha virt. eigenvalues -- 0.15092 0.16697 0.17155 0.17901 0.18585 Alpha virt. eigenvalues -- 0.19725 0.20691 0.20748 0.21359 0.22040 Alpha virt. eigenvalues -- 0.23213 0.23994 0.24550 0.26300 0.27374 Alpha virt. eigenvalues -- 0.29084 0.30713 0.31447 0.33910 0.35483 Alpha virt. eigenvalues -- 0.36593 0.37734 0.38236 0.39191 0.40266 Alpha virt. eigenvalues -- 0.40896 0.41029 0.41596 0.42116 0.43833 Alpha virt. eigenvalues -- 0.45370 0.46639 0.48003 0.48659 0.51076 Alpha virt. eigenvalues -- 0.51545 0.52282 0.54554 0.55777 0.57105 Alpha virt. eigenvalues -- 0.58347 0.59640 0.60735 0.62362 0.62661 Alpha virt. eigenvalues -- 0.63417 0.64616 0.65586 0.66307 0.67090 Alpha virt. eigenvalues -- 0.67263 0.67597 0.67780 0.68499 0.69391 Alpha virt. eigenvalues -- 0.69819 0.71144 0.72148 0.75305 0.75847 Alpha virt. eigenvalues -- 0.77662 0.78209 0.80078 0.83613 0.84592 Alpha virt. eigenvalues -- 0.86680 0.87619 0.87799 0.89901 0.93092 Alpha virt. eigenvalues -- 0.94059 0.94771 0.97204 1.00856 1.02225 Alpha virt. eigenvalues -- 1.04395 1.06916 1.08005 1.11351 1.12294 Alpha virt. eigenvalues -- 1.13502 1.15604 1.17466 1.21365 1.22216 Alpha virt. eigenvalues -- 1.23492 1.24698 1.27278 1.28858 1.31483 Alpha virt. eigenvalues -- 1.32750 1.33690 1.39291 1.39731 1.43422 Alpha virt. eigenvalues -- 1.44647 1.45891 1.48116 1.50038 1.51010 Alpha virt. eigenvalues -- 1.51338 1.52307 1.53168 1.54001 1.54799 Alpha virt. eigenvalues -- 1.55366 1.56732 1.57631 1.58304 1.59387 Alpha virt. eigenvalues -- 1.59557 1.60069 1.61039 1.61572 1.62904 Alpha virt. eigenvalues -- 1.63615 1.65128 1.66217 1.66530 1.67304 Alpha virt. eigenvalues -- 1.69362 1.71666 1.73288 1.74327 1.76347 Alpha virt. eigenvalues -- 1.77829 1.79480 1.81939 1.81942 1.84794 Alpha virt. eigenvalues -- 1.87022 1.87707 1.89460 1.90902 1.92444 Alpha virt. eigenvalues -- 1.92996 1.93554 1.94550 1.96275 1.98100 Alpha virt. eigenvalues -- 2.00890 2.01416 2.01855 2.05519 2.08478 Alpha virt. eigenvalues -- 2.09715 2.13419 2.14642 2.15958 2.17964 Alpha virt. eigenvalues -- 2.19540 2.21979 2.22922 2.24015 2.25742 Alpha virt. eigenvalues -- 2.27283 2.29835 2.34014 2.38767 2.40577 Alpha virt. eigenvalues -- 2.42025 2.44535 2.45383 2.47305 2.47798 Alpha virt. eigenvalues -- 2.49168 2.49920 2.51261 2.53458 2.53779 Alpha virt. eigenvalues -- 2.54731 2.55340 2.55646 2.56985 2.59096 Alpha virt. eigenvalues -- 2.60308 2.61130 2.63393 2.63773 2.64565 Alpha virt. eigenvalues -- 2.65107 2.66338 2.67793 2.68773 2.71589 Alpha virt. eigenvalues -- 2.73293 2.73862 2.76623 2.79404 2.79870 Alpha virt. eigenvalues -- 2.82372 2.84531 2.85354 2.88401 2.90621 Alpha virt. eigenvalues -- 2.92259 2.96567 2.96971 2.99976 3.01604 Alpha virt. eigenvalues -- 3.02985 3.04308 3.07410 3.11004 3.14960 Alpha virt. eigenvalues -- 3.16313 3.17007 3.19183 3.22178 3.24595 Alpha virt. eigenvalues -- 3.26832 3.27400 3.29542 3.35287 3.39574 Alpha virt. eigenvalues -- 3.39984 3.42635 3.45640 3.47165 3.49420 Alpha virt. eigenvalues -- 3.57368 3.62630 3.65776 3.73241 3.74557 Alpha virt. eigenvalues -- 3.84234 3.87350 3.88282 3.88396 3.89145 Alpha virt. eigenvalues -- 3.89378 3.91232 3.95180 3.96183 3.99248 Alpha virt. eigenvalues -- 4.02681 4.10705 4.15348 4.24657 4.28349 Alpha virt. eigenvalues -- 4.64253 4.81132 4.91028 4.95747 4.98338 Alpha virt. eigenvalues -- 5.02778 5.05592 5.11923 5.14844 5.19111 Alpha virt. eigenvalues -- 5.26037 5.45883 5.49942 5.68618 5.77875 Alpha virt. eigenvalues -- 5.93960 5.99851 23.84963 23.93382 23.99695 Alpha virt. eigenvalues -- 24.02913 24.05759 24.07029 35.66902 35.73575 Alpha virt. eigenvalues -- 50.05550 50.08476 50.11618 50.16484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.707084 0.089714 -0.008813 -0.011235 0.342304 -0.023635 2 O 0.089714 8.276054 0.170033 0.295459 -0.039358 0.000110 3 H -0.008813 0.170033 0.349378 -0.013340 0.002770 -0.000228 4 H -0.011235 0.295459 -0.013340 0.442767 -0.002428 0.001115 5 C 0.342304 -0.039358 0.002770 -0.002428 4.916290 0.394934 6 H -0.023635 0.000110 -0.000228 0.001115 0.394934 0.519254 7 H -0.040735 0.004808 -0.000330 -0.000200 0.395632 -0.016019 8 H -0.022576 0.001655 -0.000083 -0.000179 0.398080 -0.019892 9 C 0.004232 -0.000345 0.000894 -0.000027 0.000081 -0.000003 10 N 0.384368 -0.053153 0.000731 0.004367 -0.072563 0.005535 11 H -0.031626 0.003543 0.000448 -0.000413 0.004098 -0.000122 12 C -0.057448 -0.003966 -0.000483 0.000105 -0.005344 0.000105 13 H 0.006067 -0.000096 -0.000106 0.000025 0.000086 0.000006 14 H -0.013052 0.015241 -0.001965 -0.000653 -0.003525 0.000190 15 H -0.005790 -0.000765 0.000132 0.000008 0.003952 -0.000048 16 O 0.383956 -0.050540 0.004662 0.007445 -0.057780 0.003285 17 H -0.035192 0.005431 0.000741 0.000080 0.002334 0.000195 18 C 0.000100 -0.000002 0.000039 -0.000000 0.000001 0.000000 19 H -0.000009 0.000000 -0.000009 0.000000 -0.000000 -0.000000 20 H -0.000001 0.000000 -0.000001 0.000000 0.000000 -0.000000 21 H -0.000011 0.000000 0.000002 -0.000000 -0.000000 -0.000000 22 O 0.002591 -0.000084 0.000610 -0.000051 0.000021 0.000012 23 O 0.001084 -0.000025 -0.000469 -0.000017 0.000003 0.000004 24 H -0.000043 0.002791 -0.007107 -0.000210 -0.000007 -0.000000 25 N 0.001115 -0.113701 0.192900 0.007784 0.000041 0.000028 26 H 0.002105 0.001199 -0.010379 0.000176 0.000021 -0.000005 27 C 0.000044 0.006434 -0.022151 -0.000403 -0.000010 -0.000001 28 H 0.000014 0.001977 -0.004443 0.000131 0.000004 -0.000001 29 H 0.000171 0.000176 -0.003274 -0.000019 -0.000006 -0.000001 30 H -0.000022 -0.000200 0.003483 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040735 -0.022576 0.004232 0.384368 -0.031626 -0.057448 2 O 0.004808 0.001655 -0.000345 -0.053153 0.003543 -0.003966 3 H -0.000330 -0.000083 0.000894 0.000731 0.000448 -0.000483 4 H -0.000200 -0.000179 -0.000027 0.004367 -0.000413 0.000105 5 C 0.395632 0.398080 0.000081 -0.072563 0.004098 -0.005344 6 H -0.016019 -0.019892 -0.000003 0.005535 -0.000122 0.000105 7 H 0.530510 -0.021037 -0.000002 0.002345 0.000020 -0.000794 8 H -0.021037 0.524043 0.000001 -0.003249 -0.000263 0.001686 9 C -0.000002 0.000001 4.538635 -0.001258 -0.008192 0.000371 10 N 0.002345 -0.003249 -0.001258 6.663416 0.342454 0.296700 11 H 0.000020 -0.000263 -0.008192 0.342454 0.421044 -0.032543 12 C -0.000794 0.001686 0.000371 0.296700 -0.032543 4.812488 13 H -0.000079 0.000490 0.000010 -0.020098 -0.011020 0.405799 14 H 0.000669 -0.000298 0.000014 -0.045880 0.003604 0.404993 15 H -0.000256 -0.001887 -0.000012 -0.035443 0.002848 0.413505 16 O 0.000667 0.003518 0.001621 -0.059080 -0.002986 0.003035 17 H -0.000282 -0.000174 -0.015259 0.000356 0.005018 -0.000445 18 C -0.000000 0.000000 0.326181 -0.000308 0.002703 0.000003 19 H -0.000000 -0.000000 -0.034488 0.000027 -0.000076 -0.000001 20 H 0.000000 -0.000000 -0.024335 0.000053 -0.000559 0.000001 21 H -0.000000 -0.000000 -0.029401 0.000005 0.000004 -0.000000 22 O 0.000009 0.000011 0.485052 0.000331 -0.001920 0.000041 23 O -0.000001 0.000002 0.458247 -0.027894 0.066947 -0.000389 24 H -0.000001 -0.000001 0.000613 -0.000012 0.000145 0.000008 25 N 0.000035 0.000003 0.001315 -0.000256 -0.000119 0.000332 26 H -0.000005 -0.000001 -0.012756 0.001845 -0.002530 -0.000400 27 C -0.000001 0.000018 0.000257 -0.000393 -0.000264 -0.000529 28 H -0.000001 0.000009 -0.000024 0.000073 -0.000065 -0.000072 29 H -0.000002 -0.000022 -0.000012 0.000432 0.000101 0.001241 30 H 0.000000 0.000001 0.000057 -0.000008 -0.000048 0.000017 13 14 15 16 17 18 1 C 0.006067 -0.013052 -0.005790 0.383956 -0.035192 0.000100 2 O -0.000096 0.015241 -0.000765 -0.050540 0.005431 -0.000002 3 H -0.000106 -0.001965 0.000132 0.004662 0.000741 0.000039 4 H 0.000025 -0.000653 0.000008 0.007445 0.000080 -0.000000 5 C 0.000086 -0.003525 0.003952 -0.057780 0.002334 0.000001 6 H 0.000006 0.000190 -0.000048 0.003285 0.000195 0.000000 7 H -0.000079 0.000669 -0.000256 0.000667 -0.000282 -0.000000 8 H 0.000490 -0.000298 -0.001887 0.003518 -0.000174 0.000000 9 C 0.000010 0.000014 -0.000012 0.001621 -0.015259 0.326181 10 N -0.020098 -0.045880 -0.035443 -0.059080 0.000356 -0.000308 11 H -0.011020 0.003604 0.002848 -0.002986 0.005018 0.002703 12 C 0.405799 0.404993 0.413505 0.003035 -0.000445 0.000003 13 H 0.525674 -0.026883 -0.021259 -0.000175 0.000010 0.000003 14 H -0.026883 0.580055 -0.039790 0.000122 0.000058 -0.000002 15 H -0.021259 -0.039790 0.545480 0.000000 -0.000057 -0.000001 16 O -0.000175 0.000122 0.000000 7.877375 0.297795 -0.000140 17 H 0.000010 0.000058 -0.000057 0.297795 0.334419 0.002265 18 C 0.000003 -0.000002 -0.000001 -0.000140 0.002265 5.011719 19 H 0.000000 0.000000 0.000000 0.000011 -0.000198 0.381831 20 H -0.000002 0.000000 0.000000 0.000014 -0.000058 0.390431 21 H -0.000000 -0.000000 0.000000 0.000011 -0.000000 0.389162 22 O 0.000015 -0.000011 -0.000001 -0.045413 0.104282 -0.090865 23 O 0.001166 -0.000169 -0.000083 -0.000144 0.001391 -0.084973 24 H 0.000001 -0.000037 0.000000 -0.000079 0.000135 0.000023 25 N 0.000003 0.000593 0.000002 -0.000474 -0.000169 -0.000345 26 H 0.000096 -0.000720 0.000070 -0.000423 0.001060 0.001501 27 C 0.000059 0.000870 0.000031 0.000012 -0.000036 0.000020 28 H 0.000006 0.000026 -0.000002 0.000006 -0.000012 -0.000001 29 H 0.000489 -0.000675 0.000122 -0.000013 0.000025 0.000007 30 H -0.000012 0.000160 -0.000003 0.000001 -0.000010 -0.000010 19 20 21 22 23 24 1 C -0.000009 -0.000001 -0.000011 0.002591 0.001084 -0.000043 2 O 0.000000 0.000000 0.000000 -0.000084 -0.000025 0.002791 3 H -0.000009 -0.000001 0.000002 0.000610 -0.000469 -0.007107 4 H 0.000000 0.000000 -0.000000 -0.000051 -0.000017 -0.000210 5 C -0.000000 0.000000 -0.000000 0.000021 0.000003 -0.000007 6 H -0.000000 -0.000000 -0.000000 0.000012 0.000004 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000011 0.000002 -0.000001 9 C -0.034488 -0.024335 -0.029401 0.485052 0.458247 0.000613 10 N 0.000027 0.000053 0.000005 0.000331 -0.027894 -0.000012 11 H -0.000076 -0.000559 0.000004 -0.001920 0.066947 0.000145 12 C -0.000001 0.000001 -0.000000 0.000041 -0.000389 0.000008 13 H 0.000000 -0.000002 -0.000000 0.000015 0.001166 0.000001 14 H 0.000000 0.000000 -0.000000 -0.000011 -0.000169 -0.000037 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000083 0.000000 16 O 0.000011 0.000014 0.000011 -0.045413 -0.000144 -0.000079 17 H -0.000198 -0.000058 -0.000000 0.104282 0.001391 0.000135 18 C 0.381831 0.390431 0.389162 -0.090865 -0.084973 0.000023 19 H 0.551509 -0.018112 -0.020191 0.005076 0.011676 -0.000020 20 H -0.018112 0.530765 -0.018971 0.002322 0.001090 -0.000002 21 H -0.020191 -0.018971 0.541490 0.005971 0.002421 0.000005 22 O 0.005076 0.002322 0.005971 8.139598 -0.098034 0.000335 23 O 0.011676 0.001090 0.002421 -0.098034 8.167084 -0.000067 24 H -0.000020 -0.000002 0.000005 0.000335 -0.000067 0.437067 25 N 0.000003 -0.000005 0.000091 0.001121 -0.035539 0.360856 26 H 0.000151 0.000112 -0.000654 0.000658 0.071823 -0.018456 27 C -0.000002 -0.000000 -0.000002 0.000015 0.001046 -0.029136 28 H 0.000000 -0.000000 0.000000 -0.000002 -0.000055 -0.004838 29 H -0.000002 -0.000000 -0.000000 -0.000006 0.000548 0.006780 30 H 0.000011 0.000000 -0.000000 -0.000003 0.000282 -0.005258 25 26 27 28 29 30 1 C 0.001115 0.002105 0.000044 0.000014 0.000171 -0.000022 2 O -0.113701 0.001199 0.006434 0.001977 0.000176 -0.000200 3 H 0.192900 -0.010379 -0.022151 -0.004443 -0.003274 0.003483 4 H 0.007784 0.000176 -0.000403 0.000131 -0.000019 -0.000000 5 C 0.000041 0.000021 -0.000010 0.000004 -0.000006 0.000000 6 H 0.000028 -0.000005 -0.000001 -0.000001 -0.000001 0.000000 7 H 0.000035 -0.000005 -0.000001 -0.000001 -0.000002 0.000000 8 H 0.000003 -0.000001 0.000018 0.000009 -0.000022 0.000001 9 C 0.001315 -0.012756 0.000257 -0.000024 -0.000012 0.000057 10 N -0.000256 0.001845 -0.000393 0.000073 0.000432 -0.000008 11 H -0.000119 -0.002530 -0.000264 -0.000065 0.000101 -0.000048 12 C 0.000332 -0.000400 -0.000529 -0.000072 0.001241 0.000017 13 H 0.000003 0.000096 0.000059 0.000006 0.000489 -0.000012 14 H 0.000593 -0.000720 0.000870 0.000026 -0.000675 0.000160 15 H 0.000002 0.000070 0.000031 -0.000002 0.000122 -0.000003 16 O -0.000474 -0.000423 0.000012 0.000006 -0.000013 0.000001 17 H -0.000169 0.001060 -0.000036 -0.000012 0.000025 -0.000010 18 C -0.000345 0.001501 0.000020 -0.000001 0.000007 -0.000010 19 H 0.000003 0.000151 -0.000002 0.000000 -0.000002 0.000011 20 H -0.000005 0.000112 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000091 -0.000654 -0.000002 0.000000 -0.000000 -0.000000 22 O 0.001121 0.000658 0.000015 -0.000002 -0.000006 -0.000003 23 O -0.035539 0.071823 0.001046 -0.000055 0.000548 0.000282 24 H 0.360856 -0.018456 -0.029136 -0.004838 0.006780 -0.005258 25 N 6.564382 0.315975 0.267279 -0.027648 -0.030283 -0.024572 26 H 0.315975 0.411201 -0.032181 0.006776 -0.005482 -0.006074 27 C 0.267279 -0.032181 4.811515 0.410124 0.408782 0.411736 28 H -0.027648 0.006776 0.410124 0.522709 -0.022912 -0.025107 29 H -0.030283 -0.005482 0.408782 -0.022912 0.519152 -0.025015 30 H -0.024572 -0.006074 0.411736 -0.025107 -0.025015 0.526251 Mulliken charges: 1 1 C 0.325237 2 O -0.612391 3 H 0.346360 4 H 0.269711 5 C -0.279631 6 H 0.135183 7 H 0.145049 8 H 0.140144 9 C 0.308533 10 N -0.383444 11 H 0.239766 12 C -0.238017 13 H 0.139724 14 H 0.127063 15 H 0.139245 16 O -0.366291 17 H 0.296297 18 C -0.329344 19 H 0.122813 20 H 0.137257 21 H 0.130070 22 O -0.511683 23 O -0.536952 24 H 0.256514 25 N -0.480747 26 H 0.275297 27 C -0.233130 28 H 0.143328 29 H 0.149699 30 H 0.144342 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.325237 2 O -0.342680 5 C 0.140745 9 C 0.308533 10 N -0.143678 12 C 0.168014 16 O -0.069994 18 C 0.060796 22 O -0.511683 23 O -0.536952 25 N 0.397424 27 C 0.204238 APT charges: 1 1 C 1.723178 2 O -1.259168 3 H 0.808256 4 H 0.244851 5 C -0.075406 6 H 0.026089 7 H 0.002529 8 H 0.025890 9 C 1.406540 10 N -0.952899 11 H 0.387392 12 C 0.373837 13 H 0.013768 14 H -0.035618 15 H -0.024613 16 O -1.132852 17 H 0.762957 18 C -0.094633 19 H -0.006197 20 H 0.007685 21 H 0.005841 22 O -1.165054 23 O -1.222435 24 H 0.182875 25 N -0.725065 26 H 0.422762 27 C 0.300317 28 H -0.000465 29 H 0.016217 30 H -0.016582 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723178 2 O -1.014317 5 C -0.020897 9 C 1.406540 10 N -0.565507 12 C 0.327374 16 O -0.369895 18 C -0.087303 22 O -1.165054 23 O -1.222435 25 N 0.688828 27 C 0.299487 Electronic spatial extent (au): = 2688.5688 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8234 Y= 5.1389 Z= -0.5528 Tot= 5.8894 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.3516 YY= -68.6109 ZZ= -70.9714 XY= 4.5540 XZ= -2.4015 YZ= -7.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3736 YY= 2.3671 ZZ= 0.0066 XY= 4.5540 XZ= -2.4015 YZ= -7.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6514 YYY= 44.0807 ZZZ= -19.0638 XYY= -1.9025 XXY= -10.4218 XXZ= -1.2501 XZZ= -13.5549 YZZ= 12.8470 YYZ= -3.5353 XYZ= -10.8110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1888.1913 YYYY= -963.9742 ZZZZ= -431.0901 XXXY= 21.4333 XXXZ= -0.2013 YYYX= 9.8837 YYYZ= -36.5385 ZZZX= 12.4035 ZZZY= -13.4586 XXYY= -490.7122 XXZZ= -387.2082 YYZZ= -248.1975 XXYZ= -12.6490 YYXZ= 2.7764 ZZXY= 5.0965 N-N= 8.367799004648D+02 E-N=-3.197900116701D+03 KE= 6.476578787443D+02 Exact polarizability: 129.724 1.513 116.942 1.586 4.992 110.831 Approx polarizability: 110.452 -0.334 108.692 2.241 7.838 109.997 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001889 -0.000001714 -0.000003636 2 8 0.000001390 -0.000002172 -0.000002266 3 1 -0.000000692 -0.000000076 -0.000000105 4 1 0.000000731 0.000001213 0.000001916 5 6 0.000000295 -0.000001445 -0.000002067 6 1 0.000000906 -0.000000333 0.000000032 7 1 0.000000560 0.000001383 -0.000002876 8 1 0.000001556 -0.000002612 -0.000002098 9 6 -0.000066547 -0.000135435 -0.000090251 10 7 0.000002674 0.000001306 -0.000002315 11 1 -0.000005041 -0.000002832 0.000001845 12 6 -0.000001931 -0.000000652 -0.000001307 13 1 -0.000001112 -0.000001231 -0.000000924 14 1 0.000000442 -0.000002152 0.000000077 15 1 0.000000285 -0.000000817 -0.000001693 16 8 0.000007218 0.000003479 0.000002594 17 1 -0.000007591 0.000003632 -0.000003527 18 6 0.001690886 -0.001122249 -0.000032149 19 1 -0.000590651 -0.001483165 -0.001014892 20 1 0.000001993 0.002356387 -0.001269612 21 1 -0.001096318 0.000338265 0.002397529 22 8 -0.000006909 0.000066663 0.000040631 23 8 0.000065685 -0.000018669 -0.000019238 24 1 -0.000000135 -0.000000044 0.000000955 25 7 0.000000984 -0.000000000 0.000001386 26 1 0.000001846 0.000002627 -0.000000218 27 6 -0.000001753 0.000001025 0.000001362 28 1 0.000000596 -0.000000591 0.000000739 29 1 -0.000000370 0.000000009 -0.000000674 30 1 -0.000000885 0.000000198 0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.002397529 RMS 0.000494071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07321 0.00016 0.00031 0.00064 0.00083 Eigenvalues --- 0.00098 0.00124 0.00135 0.00160 0.00210 Eigenvalues --- 0.00240 0.00290 0.00428 0.00608 0.00781 Eigenvalues --- 0.00861 0.01143 0.01376 0.01438 0.01731 Eigenvalues --- 0.02349 0.02884 0.03172 0.03402 0.03890 Eigenvalues --- 0.04334 0.04488 0.04756 0.04953 0.05278 Eigenvalues --- 0.05684 0.06477 0.07142 0.07844 0.08157 Eigenvalues --- 0.08304 0.08905 0.09544 0.09595 0.09807 Eigenvalues --- 0.09960 0.10212 0.10458 0.10651 0.11406 Eigenvalues --- 0.11912 0.12695 0.13459 0.14572 0.15366 Eigenvalues --- 0.15761 0.17311 0.17670 0.19281 0.21490 Eigenvalues --- 0.23073 0.23743 0.24302 0.29027 0.32636 Eigenvalues --- 0.39541 0.40737 0.44281 0.53189 0.62339 Eigenvalues --- 0.64662 0.65202 0.72676 0.76439 0.77467 Eigenvalues --- 0.80870 0.82948 0.83630 0.85114 0.86199 Eigenvalues --- 0.87003 0.89801 0.94241 1.05854 1.07649 Eigenvalues --- 1.10024 1.11262 1.16546 1.37491 Eigenvectors required to have negative eigenvalues: X3 Y2 Y1 Y3 Z1 1 0.59333 -0.40777 0.33585 0.30493 -0.29266 Z2 Z3 Y4 Z4 X17 1 0.23008 0.14279 -0.13237 0.10688 -0.09521 RFO step: Lambda0=1.578362510D-10 Lambda=-5.38358555D-05. Linear search not attempted -- option 19 set. B after Tr= 0.000011 -0.000105 -0.000294 Rot= 1.000000 -0.000008 -0.000008 0.000019 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.86099 0.00000 0.00000 0.00033 0.00028 -2.86071 Y1 -1.59005 -0.00000 0.00000 0.00054 0.00054 -1.58951 Z1 -0.19392 -0.00000 0.00000 -0.00080 -0.00108 -0.19500 X2 -3.26159 0.00000 0.00000 -0.00114 -0.00112 -3.26271 Y2 1.23321 -0.00000 0.00000 0.00123 0.00129 1.23450 Z2 -2.24888 -0.00000 0.00000 0.00010 -0.00012 -2.24900 X3 -1.20653 -0.00000 0.00000 -0.00111 -0.00104 -1.20757 Y3 2.44095 -0.00000 0.00000 0.00146 0.00143 2.44239 Z3 -2.17448 -0.00000 0.00000 -0.00108 -0.00132 -2.17580 X4 -3.47900 0.00000 0.00000 -0.00227 -0.00230 -3.48130 Y4 0.53047 0.00000 0.00000 0.00168 0.00177 0.53225 Z4 -3.90747 0.00000 0.00000 0.00006 -0.00017 -3.90764 X5 -5.58807 0.00000 0.00000 0.00047 0.00038 -5.58769 Y5 -2.38563 -0.00000 0.00000 0.00017 0.00027 -2.38535 Z5 -0.12003 -0.00000 0.00000 0.00004 -0.00020 -0.12023 X6 -6.16144 0.00000 0.00000 -0.00008 -0.00021 -6.16165 Y6 -3.01141 -0.00000 0.00000 0.00035 0.00051 -3.01091 Z6 -1.99428 0.00000 0.00000 0.00015 -0.00010 -1.99438 X7 -5.76379 0.00000 0.00000 0.00116 0.00104 -5.76275 Y7 -3.97102 0.00000 0.00000 -0.00007 0.00002 -3.97100 Z7 1.19320 -0.00000 0.00000 -0.00016 -0.00043 1.19277 X8 -6.81188 0.00000 0.00000 0.00045 0.00044 -6.81144 Y8 -0.85115 -0.00000 0.00000 -0.00011 0.00003 -0.85112 Z8 0.48871 -0.00000 0.00000 0.00069 0.00049 0.48920 X9 4.46202 -0.00007 0.00000 0.00018 0.00015 4.46218 Y9 -1.15742 -0.00014 0.00000 -0.00171 -0.00199 -1.15940 Z9 0.27442 -0.00009 0.00000 -0.00062 -0.00100 0.27342 X10 -1.83611 0.00000 0.00000 0.00107 0.00109 -1.83501 Y10 -0.61835 0.00000 0.00000 0.00014 0.00007 -0.61827 Z10 1.95236 -0.00000 0.00000 -0.00100 -0.00128 1.95108 X11 0.06289 -0.00001 0.00000 0.00087 0.00090 0.06379 Y11 -0.25577 -0.00000 0.00000 0.00099 0.00086 -0.25491 Z11 1.86964 0.00000 0.00000 -0.00199 -0.00228 1.86736 X12 -3.26341 -0.00000 0.00000 0.00119 0.00130 -3.26211 Y12 1.11484 -0.00000 0.00000 -0.00104 -0.00108 1.11376 Z12 3.52572 -0.00000 0.00000 0.00039 0.00016 3.52588 X13 -1.99499 -0.00000 0.00000 0.00155 0.00171 -1.99328 Y13 1.86606 -0.00000 0.00000 -0.00130 -0.00142 1.86465 Z13 4.96412 -0.00000 0.00000 0.00020 -0.00003 4.96409 X14 -4.04550 0.00000 0.00000 0.00022 0.00037 -4.04513 Y14 2.69178 -0.00000 0.00000 -0.00079 -0.00079 2.69099 Z14 2.43356 0.00000 0.00000 0.00145 0.00126 2.43483 X15 -4.81209 0.00000 0.00000 0.00192 0.00200 -4.81008 Y15 0.14987 -0.00000 0.00000 -0.00200 -0.00200 0.14787 Z15 4.49124 -0.00000 0.00000 0.00059 0.00037 4.49161 X16 -1.43201 0.00001 0.00000 -0.00004 -0.00017 -1.43219 Y16 -3.07589 0.00000 0.00000 0.00122 0.00120 -3.07469 Z16 -1.58169 0.00000 0.00000 -0.00186 -0.00218 -1.58388 X17 0.45762 -0.00001 0.00000 0.00016 0.00005 0.45767 Y17 -2.73325 0.00000 0.00000 -0.00054 -0.00064 -2.73389 Z17 -1.38932 -0.00000 0.00000 -0.00062 -0.00097 -1.39028 X18 7.23326 0.00169 0.00000 -0.00025 -0.00030 7.23296 Y18 -1.73564 -0.00112 0.00000 -0.00076 -0.00115 -1.73679 Z18 0.73939 -0.00003 0.00000 0.00240 0.00196 0.74136 X19 8.13085 -0.00059 0.00000 0.00052 0.00056 8.13141 Y19 -0.23988 -0.00148 0.00000 -0.00034 -0.00078 -0.24066 Z19 1.84156 -0.00101 0.00000 -0.00873 -0.00916 1.83241 X20 7.37141 0.00000 0.00000 0.00058 0.00049 7.37190 Y20 -3.52671 0.00236 0.00000 0.01253 0.01212 -3.51460 Z20 1.77533 -0.00127 0.00000 0.00947 0.00900 1.78433 X21 8.21054 -0.00110 0.00000 -0.00213 -0.00221 8.20833 Y21 -1.99115 0.00034 0.00000 -0.00965 -0.01004 -2.00120 Z21 -1.06767 0.00240 0.00000 0.01156 0.01110 -1.05656 X22 3.32017 -0.00001 0.00000 0.00026 0.00016 3.32033 Y22 -2.53824 0.00007 0.00000 -0.00460 -0.00480 -2.54305 Z22 -1.28051 0.00004 0.00000 0.00216 0.00177 -1.27874 X23 3.46963 0.00007 0.00000 0.00041 0.00047 3.47010 Y23 0.64762 -0.00002 0.00000 0.00129 0.00103 0.64865 Z23 1.47589 -0.00002 0.00000 -0.00484 -0.00518 1.47071 X24 1.67290 -0.00000 0.00000 -0.00295 -0.00285 1.67005 Y24 3.85695 -0.00000 0.00000 0.00375 0.00364 3.86059 Z24 -3.54125 0.00000 0.00000 -0.00273 -0.00299 -3.54424 X25 0.73600 0.00000 0.00000 -0.00109 -0.00097 0.73503 Y25 3.67412 -0.00000 0.00000 0.00147 0.00136 3.67549 Z25 -1.87772 0.00000 0.00000 -0.00194 -0.00219 -1.87991 X26 1.87986 0.00000 0.00000 0.00038 0.00048 1.88034 Y26 2.64655 0.00000 0.00000 0.00032 0.00016 2.64671 Z26 -0.66150 -0.00000 0.00000 -0.00418 -0.00446 -0.66596 X27 0.13315 -0.00000 0.00000 -0.00054 -0.00031 0.13283 Y27 6.15852 0.00000 0.00000 -0.00001 -0.00011 6.15841 Z27 -0.78748 0.00000 0.00000 0.00172 0.00152 -0.78596 X28 -1.14022 0.00000 0.00000 -0.00226 -0.00201 -1.14224 Y28 7.17720 -0.00000 0.00000 0.00117 0.00114 7.17834 Z28 -2.04608 0.00000 0.00000 0.00441 0.00425 -2.04182 X29 -0.81956 -0.00000 0.00000 0.00160 0.00185 -0.81771 Y29 5.86803 0.00000 0.00000 -0.00247 -0.00256 5.86547 Z29 1.01544 -0.00000 0.00000 0.00245 0.00227 1.01770 X30 1.83285 -0.00000 0.00000 -0.00050 -0.00022 1.83263 Y30 7.28139 0.00000 0.00000 0.00007 -0.00010 7.28129 Z30 -0.47130 0.00000 0.00000 0.00117 0.00096 -0.47034 Item Value Threshold Converged? Maximum Force 0.002398 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.012118 0.001800 NO RMS Displacement 0.002910 0.001200 NO Predicted change in Energy=-2.693325D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513821 -0.841135 -0.103190 2 8 0 -1.726553 0.653268 -1.190122 3 1 0 -0.639018 1.292455 -1.151381 4 1 0 -1.842224 0.281653 -2.067834 5 6 0 -2.956877 -1.262275 -0.063624 6 1 0 -3.260603 -1.593303 -1.055380 7 1 0 -3.049516 -2.101365 0.631189 8 1 0 -3.604459 -0.450396 0.258872 9 6 0 2.361282 -0.613529 0.144688 10 7 0 -0.971048 -0.327176 1.032467 11 1 0 0.033754 -0.134893 0.988162 12 6 0 -1.726235 0.589379 1.865816 13 1 0 -1.054798 0.986728 2.626886 14 1 0 -2.140591 1.424010 1.288454 15 1 0 -2.545385 0.078250 2.376860 16 8 0 -0.757880 -1.627058 -0.838151 17 1 0 0.242188 -1.446714 -0.735706 18 6 0 3.827519 -0.919071 0.392310 19 1 0 4.302956 -0.127353 0.969667 20 1 0 3.901042 -1.859844 0.944228 21 1 0 4.343659 -1.058987 -0.559109 22 8 0 1.757042 -1.345722 -0.676678 23 8 0 1.836298 0.343249 0.778267 24 1 0 0.883754 2.042934 -1.875532 25 7 0 0.388963 1.944984 -0.994807 26 1 0 0.995036 1.400577 -0.352413 27 6 0 0.070292 3.258891 -0.415913 28 1 0 -0.604445 3.798616 -1.080487 29 1 0 -0.432711 3.103876 0.538545 30 1 0 0.969785 3.853093 -0.248891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.860085 0.000000 3 H 2.533020 1.262059 0.000000 4 H 2.286554 0.960134 1.819151 0.000000 5 C 1.503773 2.540079 3.616951 2.764602 0.000000 6 H 2.126892 2.723700 3.899938 2.559750 1.088764 7 H 2.117983 3.557444 4.528363 3.797506 1.093352 8 H 2.157437 2.616140 3.717551 3.009141 1.087435 9 C 3.889688 4.482956 3.783434 4.833846 5.361630 10 N 1.359586 2.544005 2.739096 3.277421 2.453435 11 H 2.021093 2.909433 2.658494 3.609975 3.364687 12 C 2.443046 3.056606 3.283266 3.947373 2.943781 13 H 3.317393 3.889987 3.813351 4.812231 3.989331 14 H 2.731372 2.628461 2.867895 3.557903 3.116179 15 H 2.839021 3.704658 4.190109 4.504566 2.814658 16 O 1.315025 2.502419 2.938673 2.516168 2.359776 17 H 1.962236 2.914165 2.907294 3.017713 3.274099 18 C 5.364840 5.985320 5.217642 6.296033 6.808355 19 H 5.957802 6.452057 5.562177 6.867091 7.420304 20 H 5.608529 6.522348 5.911068 6.829615 6.957292 21 H 5.879235 6.338571 5.541403 6.506821 7.320154 22 O 3.358875 4.049076 3.595334 4.187885 4.754348 23 O 3.661015 4.082226 3.278982 4.651409 5.124550 24 H 4.148182 3.035566 1.845656 3.251161 5.381251 25 N 3.489703 2.486381 1.227622 2.982659 4.727395 26 H 3.373684 2.944023 1.822134 3.499243 4.774075 27 C 4.406521 3.258424 2.216057 3.905190 5.452413 28 H 4.827976 3.341311 2.507401 3.856939 5.672791 29 H 4.140499 3.266159 2.485892 4.092051 5.079104 30 H 5.312749 4.288944 3.155884 4.896032 6.451356 6 7 8 9 10 6 H 0.000000 7 H 1.774035 0.000000 8 H 1.775311 1.781090 0.000000 9 C 5.831441 5.632679 5.969064 0.000000 10 N 3.347274 2.762028 2.747451 3.460430 0.000000 11 H 4.141957 3.674370 3.723977 2.521493 1.023994 12 C 3.956232 3.242758 2.681628 4.595331 1.450810 13 H 5.008115 4.183064 3.764783 4.515720 2.067735 14 H 3.981477 3.699515 2.591592 5.072143 2.121324 15 H 3.884056 2.837646 2.426310 5.434753 2.109574 16 O 2.512359 2.763245 3.269711 3.423797 2.287870 17 H 3.520400 3.623849 4.096160 2.441281 2.419038 18 C 7.265801 6.982012 7.447937 1.518065 4.877129 19 H 7.966005 7.620376 7.945867 2.164961 5.278162 20 H 7.440338 6.961795 7.667387 2.136218 5.108240 21 H 7.639148 7.560582 8.013243 2.150252 5.595961 22 O 5.038002 5.038304 5.515665 1.255330 3.376549 23 O 5.752468 5.465249 5.522815 1.261925 2.897461 24 H 5.574097 6.239349 5.560254 3.649818 4.184993 25 N 5.083549 5.553372 4.822549 3.425563 3.334994 26 H 5.250517 5.439620 4.995510 2.484022 2.961167 27 C 5.920098 6.289831 5.264784 4.534154 4.005256 28 H 6.010706 6.611957 5.371039 5.455604 4.649853 29 H 5.709733 5.826730 4.771902 4.666972 3.507974 30 H 6.943330 7.237741 6.300917 4.694879 4.783656 11 12 13 14 15 11 H 0.000000 12 C 2.095807 0.000000 13 H 2.264595 1.089927 0.000000 14 H 2.692235 1.096197 1.778078 0.000000 15 H 2.936984 1.092441 1.763433 1.777514 0.000000 16 O 2.487703 3.627912 4.350462 3.967790 4.054571 17 H 2.176245 3.845553 4.348659 4.244516 4.447937 18 C 3.919519 5.940608 5.697579 6.473905 6.748851 19 H 4.269248 6.137420 5.717785 6.635333 6.994444 20 H 4.234773 6.205986 5.957739 6.885022 6.882229 21 H 4.671539 6.740993 6.593849 7.185003 7.574441 22 O 2.684683 4.726744 4.925474 5.169594 5.464675 23 O 1.876656 3.732959 3.491402 4.152587 4.671710 24 H 3.696778 4.787749 5.014510 4.420468 5.805326 25 N 2.895553 3.807216 4.014892 3.447222 4.843886 26 H 2.253635 3.603317 3.639960 3.539089 4.661766 27 C 3.672946 3.944628 3.960704 3.340608 4.975724 28 H 4.489888 4.498701 4.674841 3.689224 5.437059 29 H 3.302933 3.123707 3.038169 2.510212 4.122766 30 H 4.279075 4.732054 4.537078 4.235364 5.787956 16 17 18 19 20 16 O 0.000000 17 H 1.021349 0.000000 18 C 4.800121 3.795448 0.000000 19 H 5.579372 4.597701 1.089128 0.000000 20 H 4.993659 4.047230 1.093194 1.778681 0.000000 21 H 5.140649 4.123541 1.091410 1.790742 1.759916 22 O 2.535756 1.519364 2.368891 3.267500 2.736494 23 O 3.636575 2.835008 2.389011 2.518433 3.023960 24 H 4.152103 3.726721 4.752087 4.949368 5.682143 25 N 3.754900 3.404746 4.685144 4.844902 5.529130 26 H 3.532029 2.969977 3.736086 3.876184 4.555930 27 C 4.973596 4.719591 5.676737 5.594812 6.536519 28 H 5.433250 5.324391 6.638374 6.610518 7.511129 29 H 4.937891 4.773581 5.861318 5.749196 6.601857 30 H 5.776168 5.371624 5.599226 5.332810 6.530962 21 22 23 24 25 21 H 0.000000 22 O 2.605116 0.000000 23 O 3.168864 2.230643 0.000000 24 H 4.829682 3.699036 3.292250 0.000000 25 N 4.985308 3.577931 2.793586 1.014933 0.000000 26 H 4.159983 2.868442 1.761846 1.656773 1.037484 27 C 6.076697 4.910762 3.611898 2.066582 1.470721 28 H 6.953552 5.674847 4.620795 2.435006 2.104792 29 H 6.430240 5.105948 3.581470 2.947278 2.090299 30 H 5.967227 5.275458 3.758311 2.435167 2.129466 26 27 28 29 30 26 H 0.000000 27 C 2.076659 0.000000 28 H 2.973049 1.090060 0.000000 29 H 2.394472 1.089969 1.770147 0.000000 30 H 2.454830 1.090898 1.781213 1.774367 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467761 -0.996940 -0.130501 2 8 0 -1.797758 0.560489 -1.092495 3 1 0 -0.754848 1.266991 -1.015125 4 1 0 -1.902843 0.252128 -1.995671 5 6 0 -2.878617 -1.516877 -0.108475 6 1 0 -3.175907 -1.788658 -1.119989 7 1 0 -2.903514 -2.412405 0.518285 8 1 0 -3.573557 -0.778744 0.284887 9 6 0 2.387057 -0.527017 0.091377 10 7 0 -0.941829 -0.538318 1.036347 11 1 0 0.047018 -0.275377 0.996268 12 6 0 -1.742665 0.256405 1.948448 13 1 0 -1.086778 0.637271 2.731195 14 1 0 -2.221324 1.103835 1.444072 15 1 0 -2.517293 -0.347793 2.426281 16 8 0 -0.673270 -1.669432 -0.934136 17 1 0 0.314077 -1.430239 -0.828839 18 6 0 3.874317 -0.750859 0.297465 19 1 0 4.305295 0.023396 0.930700 20 1 0 4.019619 -1.724992 0.771835 21 1 0 4.382854 -0.780084 -0.667787 22 8 0 1.819572 -1.231604 -0.778895 23 8 0 1.809889 0.339065 0.804985 24 1 0 0.702227 2.173784 -1.694176 25 7 0 0.229706 1.973445 -0.818575 26 1 0 0.881318 1.422562 -0.228403 27 6 0 -0.166392 3.213031 -0.133334 28 1 0 -0.886560 3.756341 -0.745218 29 1 0 -0.642076 2.949574 0.811308 30 1 0 0.694046 3.851929 0.070421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9595910 0.5956962 0.4742721 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.8292881752 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 836.8081690384 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= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000107 -0.000216 Ang= -0.03 deg. 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= 13815948. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2143. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 992 566. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2143. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1180 1100. Error on total polarization charges = 0.00565 SCF Done: E(RwB97XD) = -649.903035263 A.U. after 13 cycles NFock= 13 Conv=0.66D-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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.68D+01 1.56D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 3.74D+00 3.62D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 7.35D-02 2.74D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.58D-04 2.63D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.93D-06 1.54D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.45D-08 1.12D-05. 82 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.52D-11 1.08D-06. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.61D-13 5.74D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.75D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 641 with 93 vectors. Isotropic polarizability for W= 0.000000 119.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24860 -19.21521 -19.19030 -19.19004 -14.46900 Alpha occ. eigenvalues -- -14.43360 -10.42521 -10.37597 -10.32452 -10.31006 Alpha occ. eigenvalues -- -10.28131 -10.26229 -1.17479 -1.14124 -1.07208 Alpha occ. eigenvalues -- -1.04762 -1.03108 -1.02063 -0.85233 -0.81277 Alpha occ. eigenvalues -- -0.79741 -0.79315 -0.69527 -0.65459 -0.63526 Alpha occ. eigenvalues -- -0.62318 -0.59518 -0.57819 -0.57446 -0.55747 Alpha occ. eigenvalues -- -0.52910 -0.52385 -0.52187 -0.51749 -0.51183 Alpha occ. eigenvalues -- -0.50635 -0.48604 -0.48310 -0.48075 -0.46819 Alpha occ. eigenvalues -- -0.46614 -0.46299 -0.44380 -0.43225 -0.37075 Alpha occ. eigenvalues -- -0.36445 -0.34630 -0.33871 -0.33054 -0.32452 Alpha virt. eigenvalues -- 0.10228 0.11563 0.11925 0.13389 0.13886 Alpha virt. eigenvalues -- 0.15127 0.16701 0.17157 0.17904 0.18588 Alpha virt. eigenvalues -- 0.19727 0.20702 0.20789 0.21368 0.22076 Alpha virt. eigenvalues -- 0.23215 0.23993 0.24552 0.26300 0.27380 Alpha virt. eigenvalues -- 0.29088 0.30727 0.31452 0.33915 0.35487 Alpha virt. eigenvalues -- 0.36595 0.37738 0.38238 0.39199 0.40284 Alpha virt. eigenvalues -- 0.40921 0.41038 0.41617 0.42132 0.43839 Alpha virt. eigenvalues -- 0.45373 0.46644 0.48006 0.48675 0.51081 Alpha virt. eigenvalues -- 0.51551 0.52300 0.54557 0.55790 0.57105 Alpha virt. eigenvalues -- 0.58406 0.59658 0.60777 0.62365 0.62667 Alpha virt. eigenvalues -- 0.63423 0.64808 0.65596 0.66312 0.67147 Alpha virt. eigenvalues -- 0.67286 0.67700 0.67795 0.68534 0.69394 Alpha virt. eigenvalues -- 0.69824 0.71167 0.72188 0.75308 0.75866 Alpha virt. eigenvalues -- 0.77665 0.78217 0.80082 0.83615 0.84599 Alpha virt. eigenvalues -- 0.86686 0.87596 0.87800 0.89886 0.93084 Alpha virt. eigenvalues -- 0.94036 0.94771 0.97196 1.00860 1.02230 Alpha virt. eigenvalues -- 1.04397 1.06907 1.07989 1.11358 1.12306 Alpha virt. eigenvalues -- 1.13502 1.15599 1.17464 1.21366 1.22223 Alpha virt. eigenvalues -- 1.23487 1.24722 1.27277 1.28835 1.31512 Alpha virt. eigenvalues -- 1.32741 1.33690 1.39296 1.39735 1.43427 Alpha virt. eigenvalues -- 1.44671 1.45904 1.48123 1.50049 1.51016 Alpha virt. eigenvalues -- 1.51346 1.52322 1.53212 1.54045 1.54844 Alpha virt. eigenvalues -- 1.55546 1.56764 1.57651 1.58325 1.59399 Alpha virt. eigenvalues -- 1.59640 1.60076 1.61098 1.61575 1.62891 Alpha virt. eigenvalues -- 1.63627 1.65145 1.66214 1.66543 1.67312 Alpha virt. eigenvalues -- 1.69372 1.71682 1.73293 1.74326 1.76352 Alpha virt. eigenvalues -- 1.77831 1.79514 1.81941 1.81974 1.84843 Alpha virt. eigenvalues -- 1.87033 1.87717 1.89475 1.90980 1.92476 Alpha virt. eigenvalues -- 1.93023 1.93562 1.94583 1.96275 1.98122 Alpha virt. eigenvalues -- 2.00897 2.01430 2.01865 2.05587 2.08481 Alpha virt. eigenvalues -- 2.09731 2.13428 2.14912 2.15959 2.18028 Alpha virt. eigenvalues -- 2.19548 2.21990 2.22952 2.24056 2.25750 Alpha virt. eigenvalues -- 2.27285 2.30179 2.34030 2.38789 2.40598 Alpha virt. eigenvalues -- 2.42212 2.44578 2.45602 2.47414 2.47989 Alpha virt. eigenvalues -- 2.49182 2.49929 2.51276 2.53471 2.53780 Alpha virt. eigenvalues -- 2.54667 2.55335 2.55655 2.56980 2.59168 Alpha virt. eigenvalues -- 2.60319 2.61695 2.63586 2.63780 2.64734 Alpha virt. eigenvalues -- 2.65180 2.66344 2.67803 2.68782 2.71587 Alpha virt. eigenvalues -- 2.73299 2.73874 2.76630 2.79421 2.79914 Alpha virt. eigenvalues -- 2.82414 2.84537 2.85371 2.88391 2.90654 Alpha virt. eigenvalues -- 2.92291 2.96562 2.96972 2.99982 3.01632 Alpha virt. eigenvalues -- 3.02988 3.04311 3.07423 3.11015 3.14964 Alpha virt. eigenvalues -- 3.16320 3.17031 3.19228 3.22181 3.24626 Alpha virt. eigenvalues -- 3.26833 3.27407 3.29550 3.35291 3.39578 Alpha virt. eigenvalues -- 3.39991 3.42688 3.45726 3.47190 3.49418 Alpha virt. eigenvalues -- 3.57367 3.62667 3.65776 3.73250 3.74605 Alpha virt. eigenvalues -- 3.84234 3.87432 3.88386 3.88762 3.89158 Alpha virt. eigenvalues -- 3.89385 3.91488 3.95647 3.96219 3.99261 Alpha virt. eigenvalues -- 4.02735 4.10712 4.15344 4.24658 4.28622 Alpha virt. eigenvalues -- 4.64254 4.81134 4.91024 4.95747 4.98340 Alpha virt. eigenvalues -- 5.02781 5.05596 5.11925 5.14860 5.19117 Alpha virt. eigenvalues -- 5.26034 5.45883 5.49939 5.68668 5.77874 Alpha virt. eigenvalues -- 5.93965 5.99857 23.84968 23.93407 23.99699 Alpha virt. eigenvalues -- 24.02915 24.06646 24.07060 35.66904 35.73579 Alpha virt. eigenvalues -- 50.05548 50.08485 50.11620 50.16490 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.706882 0.089735 -0.008812 -0.011236 0.342333 -0.023636 2 O 0.089735 8.276106 0.170028 0.295449 -0.039368 0.000108 3 H -0.008812 0.170028 0.349408 -0.013342 0.002770 -0.000228 4 H -0.011236 0.295449 -0.013342 0.442812 -0.002427 0.001115 5 C 0.342333 -0.039368 0.002770 -0.002427 4.916337 0.394938 6 H -0.023636 0.000108 -0.000228 0.001115 0.394938 0.519248 7 H -0.040738 0.004808 -0.000330 -0.000199 0.395628 -0.016020 8 H -0.022574 0.001661 -0.000083 -0.000180 0.398069 -0.019891 9 C 0.004234 -0.000344 0.000893 -0.000027 0.000081 -0.000003 10 N 0.384400 -0.053136 0.000730 0.004366 -0.072556 0.005535 11 H -0.031631 0.003542 0.000449 -0.000412 0.004094 -0.000122 12 C -0.057453 -0.003963 -0.000482 0.000105 -0.005344 0.000106 13 H 0.006067 -0.000096 -0.000106 0.000025 0.000086 0.000006 14 H -0.013041 0.015237 -0.001963 -0.000653 -0.003526 0.000190 15 H -0.005798 -0.000764 0.000132 0.000008 0.003956 -0.000048 16 O 0.384031 -0.050541 0.004668 0.007440 -0.057782 0.003285 17 H -0.035189 0.005414 0.000740 0.000079 0.002333 0.000196 18 C 0.000100 -0.000002 0.000039 -0.000000 0.000001 0.000000 19 H -0.000009 0.000000 -0.000009 0.000000 -0.000000 -0.000000 20 H -0.000001 0.000000 -0.000001 0.000000 0.000000 -0.000000 21 H -0.000011 0.000000 0.000002 -0.000000 -0.000000 -0.000000 22 O 0.002549 -0.000083 0.000601 -0.000051 0.000020 0.000012 23 O 0.001098 -0.000026 -0.000466 -0.000017 0.000003 0.000004 24 H -0.000043 0.002790 -0.007109 -0.000210 -0.000007 -0.000000 25 N 0.001114 -0.113703 0.192918 0.007785 0.000041 0.000028 26 H 0.002110 0.001197 -0.010378 0.000176 0.000022 -0.000005 27 C 0.000043 0.006435 -0.022164 -0.000403 -0.000010 -0.000001 28 H 0.000014 0.001978 -0.004443 0.000131 0.000004 -0.000001 29 H 0.000172 0.000176 -0.003272 -0.000019 -0.000006 -0.000001 30 H -0.000022 -0.000200 0.003483 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040738 -0.022574 0.004234 0.384400 -0.031631 -0.057453 2 O 0.004808 0.001661 -0.000344 -0.053136 0.003542 -0.003963 3 H -0.000330 -0.000083 0.000893 0.000730 0.000449 -0.000482 4 H -0.000199 -0.000180 -0.000027 0.004366 -0.000412 0.000105 5 C 0.395628 0.398069 0.000081 -0.072556 0.004094 -0.005344 6 H -0.016020 -0.019891 -0.000003 0.005535 -0.000122 0.000106 7 H 0.530524 -0.021038 -0.000002 0.002344 0.000021 -0.000795 8 H -0.021038 0.524045 0.000001 -0.003248 -0.000263 0.001685 9 C -0.000002 0.000001 4.538332 -0.001263 -0.008205 0.000371 10 N 0.002344 -0.003248 -0.001263 6.663388 0.342470 0.296709 11 H 0.000021 -0.000263 -0.008205 0.342470 0.421032 -0.032552 12 C -0.000795 0.001685 0.000371 0.296709 -0.032552 4.812499 13 H -0.000079 0.000491 0.000010 -0.020099 -0.011018 0.405799 14 H 0.000669 -0.000298 0.000014 -0.045890 0.003597 0.405000 15 H -0.000257 -0.001888 -0.000012 -0.035436 0.002853 0.413501 16 O 0.000668 0.003519 0.001620 -0.059093 -0.002995 0.003035 17 H -0.000282 -0.000174 -0.015244 0.000359 0.005019 -0.000445 18 C -0.000000 0.000000 0.326451 -0.000309 0.002702 0.000003 19 H -0.000000 -0.000000 -0.034333 0.000027 -0.000076 -0.000001 20 H 0.000000 -0.000000 -0.024162 0.000053 -0.000557 0.000001 21 H -0.000000 -0.000000 -0.029328 0.000005 0.000004 -0.000000 22 O 0.000009 0.000011 0.485255 0.000350 -0.001934 0.000042 23 O -0.000001 0.000002 0.458207 -0.027905 0.066958 -0.000391 24 H -0.000001 -0.000001 0.000606 -0.000011 0.000144 0.000008 25 N 0.000035 0.000004 0.001314 -0.000250 -0.000125 0.000330 26 H -0.000005 -0.000001 -0.012686 0.001828 -0.002524 -0.000397 27 C -0.000001 0.000018 0.000255 -0.000393 -0.000266 -0.000529 28 H -0.000001 0.000009 -0.000024 0.000073 -0.000065 -0.000072 29 H -0.000002 -0.000022 -0.000012 0.000435 0.000102 0.001241 30 H 0.000000 0.000001 0.000057 -0.000008 -0.000048 0.000017 13 14 15 16 17 18 1 C 0.006067 -0.013041 -0.005798 0.384031 -0.035189 0.000100 2 O -0.000096 0.015237 -0.000764 -0.050541 0.005414 -0.000002 3 H -0.000106 -0.001963 0.000132 0.004668 0.000740 0.000039 4 H 0.000025 -0.000653 0.000008 0.007440 0.000079 -0.000000 5 C 0.000086 -0.003526 0.003956 -0.057782 0.002333 0.000001 6 H 0.000006 0.000190 -0.000048 0.003285 0.000196 0.000000 7 H -0.000079 0.000669 -0.000257 0.000668 -0.000282 -0.000000 8 H 0.000491 -0.000298 -0.001888 0.003519 -0.000174 0.000000 9 C 0.000010 0.000014 -0.000012 0.001620 -0.015244 0.326451 10 N -0.020099 -0.045890 -0.035436 -0.059093 0.000359 -0.000309 11 H -0.011018 0.003597 0.002853 -0.002995 0.005019 0.002702 12 C 0.405799 0.405000 0.413501 0.003035 -0.000445 0.000003 13 H 0.525685 -0.026885 -0.021260 -0.000175 0.000010 0.000003 14 H -0.026885 0.580050 -0.039789 0.000122 0.000058 -0.000002 15 H -0.021260 -0.039789 0.545478 0.000000 -0.000057 -0.000001 16 O -0.000175 0.000122 0.000000 7.877339 0.297773 -0.000140 17 H 0.000010 0.000058 -0.000057 0.297773 0.334424 0.002271 18 C 0.000003 -0.000002 -0.000001 -0.000140 0.002271 5.009175 19 H 0.000000 0.000000 0.000000 0.000011 -0.000198 0.382200 20 H -0.000002 0.000000 0.000000 0.000013 -0.000058 0.391032 21 H -0.000000 -0.000000 0.000000 0.000011 0.000000 0.389660 22 O 0.000015 -0.000011 -0.000001 -0.045410 0.104305 -0.090830 23 O 0.001164 -0.000170 -0.000083 -0.000146 0.001396 -0.085080 24 H 0.000001 -0.000037 0.000000 -0.000079 0.000135 0.000023 25 N 0.000003 0.000591 0.000002 -0.000474 -0.000167 -0.000344 26 H 0.000095 -0.000715 0.000070 -0.000420 0.001061 0.001505 27 C 0.000058 0.000871 0.000031 0.000012 -0.000036 0.000020 28 H 0.000006 0.000027 -0.000002 0.000006 -0.000012 -0.000001 29 H 0.000491 -0.000686 0.000123 -0.000013 0.000025 0.000007 30 H -0.000012 0.000160 -0.000003 0.000001 -0.000010 -0.000010 19 20 21 22 23 24 1 C -0.000009 -0.000001 -0.000011 0.002549 0.001098 -0.000043 2 O 0.000000 0.000000 0.000000 -0.000083 -0.000026 0.002790 3 H -0.000009 -0.000001 0.000002 0.000601 -0.000466 -0.007109 4 H 0.000000 0.000000 -0.000000 -0.000051 -0.000017 -0.000210 5 C -0.000000 0.000000 -0.000000 0.000020 0.000003 -0.000007 6 H -0.000000 -0.000000 -0.000000 0.000012 0.000004 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000011 0.000002 -0.000001 9 C -0.034333 -0.024162 -0.029328 0.485255 0.458207 0.000606 10 N 0.000027 0.000053 0.000005 0.000350 -0.027905 -0.000011 11 H -0.000076 -0.000557 0.000004 -0.001934 0.066958 0.000144 12 C -0.000001 0.000001 -0.000000 0.000042 -0.000391 0.000008 13 H 0.000000 -0.000002 -0.000000 0.000015 0.001164 0.000001 14 H 0.000000 0.000000 -0.000000 -0.000011 -0.000170 -0.000037 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000083 0.000000 16 O 0.000011 0.000013 0.000011 -0.045410 -0.000146 -0.000079 17 H -0.000198 -0.000058 0.000000 0.104305 0.001396 0.000135 18 C 0.382200 0.391032 0.389660 -0.090830 -0.085080 0.000023 19 H 0.551339 -0.018188 -0.020309 0.005080 0.011669 -0.000019 20 H -0.018188 0.530097 -0.018982 0.002302 0.001079 -0.000001 21 H -0.020309 -0.018982 0.540981 0.006022 0.002444 0.000005 22 O 0.005080 0.002302 0.006022 8.139206 -0.098050 0.000324 23 O 0.011669 0.001079 0.002444 -0.098050 8.167453 -0.000057 24 H -0.000019 -0.000001 0.000005 0.000324 -0.000057 0.437100 25 N 0.000003 -0.000005 0.000090 0.001098 -0.035574 0.360841 26 H 0.000152 0.000112 -0.000651 0.000702 0.071781 -0.018436 27 C -0.000002 -0.000000 -0.000002 0.000015 0.001055 -0.029140 28 H 0.000000 -0.000000 0.000000 -0.000002 -0.000056 -0.004839 29 H -0.000002 -0.000000 -0.000000 -0.000006 0.000552 0.006782 30 H 0.000011 0.000000 -0.000000 -0.000003 0.000283 -0.005258 25 26 27 28 29 30 1 C 0.001114 0.002110 0.000043 0.000014 0.000172 -0.000022 2 O -0.113703 0.001197 0.006435 0.001978 0.000176 -0.000200 3 H 0.192918 -0.010378 -0.022164 -0.004443 -0.003272 0.003483 4 H 0.007785 0.000176 -0.000403 0.000131 -0.000019 -0.000000 5 C 0.000041 0.000022 -0.000010 0.000004 -0.000006 0.000000 6 H 0.000028 -0.000005 -0.000001 -0.000001 -0.000001 0.000000 7 H 0.000035 -0.000005 -0.000001 -0.000001 -0.000002 0.000000 8 H 0.000004 -0.000001 0.000018 0.000009 -0.000022 0.000001 9 C 0.001314 -0.012686 0.000255 -0.000024 -0.000012 0.000057 10 N -0.000250 0.001828 -0.000393 0.000073 0.000435 -0.000008 11 H -0.000125 -0.002524 -0.000266 -0.000065 0.000102 -0.000048 12 C 0.000330 -0.000397 -0.000529 -0.000072 0.001241 0.000017 13 H 0.000003 0.000095 0.000058 0.000006 0.000491 -0.000012 14 H 0.000591 -0.000715 0.000871 0.000027 -0.000686 0.000160 15 H 0.000002 0.000070 0.000031 -0.000002 0.000123 -0.000003 16 O -0.000474 -0.000420 0.000012 0.000006 -0.000013 0.000001 17 H -0.000167 0.001061 -0.000036 -0.000012 0.000025 -0.000010 18 C -0.000344 0.001505 0.000020 -0.000001 0.000007 -0.000010 19 H 0.000003 0.000152 -0.000002 0.000000 -0.000002 0.000011 20 H -0.000005 0.000112 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000090 -0.000651 -0.000002 0.000000 -0.000000 -0.000000 22 O 0.001098 0.000702 0.000015 -0.000002 -0.000006 -0.000003 23 O -0.035574 0.071781 0.001055 -0.000056 0.000552 0.000283 24 H 0.360841 -0.018436 -0.029140 -0.004839 0.006782 -0.005258 25 N 6.564450 0.315995 0.267281 -0.027652 -0.030285 -0.024572 26 H 0.315995 0.410996 -0.032160 0.006774 -0.005481 -0.006076 27 C 0.267281 -0.032160 4.811504 0.410123 0.408776 0.411738 28 H -0.027652 0.006774 0.410123 0.522730 -0.022916 -0.025108 29 H -0.030285 -0.005481 0.408776 -0.022916 0.519165 -0.025019 30 H -0.024572 -0.006076 0.411738 -0.025108 -0.025019 0.526259 Mulliken charges: 1 1 C 0.325315 2 O -0.612439 3 H 0.346329 4 H 0.269685 5 C -0.279688 6 H 0.135187 7 H 0.145046 8 H 0.140146 9 C 0.307947 10 N -0.383476 11 H 0.239808 12 C -0.238027 13 H 0.139715 14 H 0.127080 15 H 0.139246 16 O -0.366284 17 H 0.296273 18 C -0.328474 19 H 0.122653 20 H 0.137268 21 H 0.130060 22 O -0.511537 23 O -0.537131 24 H 0.256490 25 N -0.480771 26 H 0.275360 27 C -0.233125 28 H 0.143316 29 H 0.149695 30 H 0.144336 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.325315 2 O -0.342754 5 C 0.140691 9 C 0.307947 10 N -0.143668 12 C 0.168013 16 O -0.070011 18 C 0.061506 22 O -0.511537 23 O -0.537131 25 N 0.397408 27 C 0.204222 APT charges: 1 1 C 1.723201 2 O -1.259151 3 H 0.808159 4 H 0.244801 5 C -0.075429 6 H 0.026098 7 H 0.002515 8 H 0.025892 9 C 1.407415 10 N -0.952860 11 H 0.387337 12 C 0.373819 13 H 0.013755 14 H -0.035572 15 H -0.024597 16 O -1.132833 17 H 0.762884 18 C -0.097576 19 H -0.005579 20 H 0.008542 21 H 0.006614 22 O -1.164885 23 O -1.222716 24 H 0.182813 25 N -0.725220 26 H 0.423137 27 C 0.300291 28 H -0.000474 29 H 0.016192 30 H -0.016576 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723201 2 O -1.014350 5 C -0.020923 9 C 1.407415 10 N -0.565523 12 C 0.327406 16 O -0.369949 18 C -0.087999 22 O -1.164885 23 O -1.222716 25 N 0.688889 27 C 0.299433 Electronic spatial extent (au): = 2688.5771 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8218 Y= 5.1375 Z= -0.5481 Tot= 5.8870 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.3171 YY= -68.6093 ZZ= -70.9467 XY= 4.5466 XZ= -2.3826 YZ= -7.0142 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3594 YY= 2.3484 ZZ= 0.0110 XY= 4.5466 XZ= -2.3826 YZ= -7.0142 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2832 YYY= 44.1121 ZZZ= -19.0355 XYY= -1.9413 XXY= -10.4807 XXZ= -1.1978 XZZ= -13.5138 YZZ= 12.8415 YYZ= -3.5518 XYZ= -10.8146 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1885.7779 YYYY= -964.1464 ZZZZ= -430.9275 XXXY= 21.0386 XXXZ= 0.1440 YYYX= 9.8806 YYYZ= -36.5710 ZZZX= 12.4875 ZZZY= -13.5393 XXYY= -490.6425 XXZZ= -386.9987 YYZZ= -248.1523 XXYZ= -12.7371 YYXZ= 2.7840 ZZXY= 5.0139 N-N= 8.368081690384D+02 E-N=-3.197969531811D+03 KE= 6.476727282001D+02 Exact polarizability: 129.633 1.527 116.869 1.611 4.990 110.723 Approx polarizability: 110.403 -0.330 108.629 2.262 7.834 109.878 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000471 -0.000000446 -0.000001345 2 8 0.000000877 -0.000000441 -0.000001639 3 1 0.000000447 0.000000371 -0.000000604 4 1 0.000000525 0.000000141 -0.000000447 5 6 0.000000612 -0.000000807 -0.000002910 6 1 0.000000642 -0.000000198 -0.000001328 7 1 0.000000034 -0.000000411 -0.000001372 8 1 0.000000177 -0.000000283 -0.000001372 9 6 -0.000000998 0.000000745 0.000001716 10 7 -0.000000605 -0.000000538 -0.000001113 11 1 -0.000000520 -0.000000154 0.000000146 12 6 -0.000001627 -0.000001281 -0.000001349 13 1 -0.000000987 -0.000000521 -0.000000293 14 1 -0.000000545 -0.000000387 -0.000000384 15 1 -0.000000614 -0.000000733 -0.000000991 16 8 0.000002087 0.000000227 -0.000001361 17 1 0.000000050 -0.000000049 -0.000000361 18 6 -0.000019521 0.000016220 0.000001728 19 1 0.000005499 0.000009744 -0.000004309 20 1 0.000001224 -0.000006745 0.000024853 21 1 0.000011905 -0.000015835 -0.000014158 22 8 0.000001785 0.000002621 0.000003345 23 8 0.000000381 -0.000002387 -0.000000784 24 1 -0.000000328 0.000000570 0.000001468 25 7 0.000000271 0.000000962 0.000000971 26 1 -0.000000340 0.000000591 -0.000000112 27 6 -0.000000978 -0.000000499 0.000000757 28 1 0.000000396 -0.000000468 0.000001050 29 1 0.000000106 -0.000000187 -0.000000585 30 1 -0.000000427 0.000000178 0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024853 RMS 0.000004867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07319 0.00001 0.00015 0.00026 0.00055 Eigenvalues --- 0.00083 0.00097 0.00134 0.00159 0.00208 Eigenvalues --- 0.00240 0.00289 0.00425 0.00584 0.00779 Eigenvalues --- 0.00858 0.01142 0.01368 0.01436 0.01734 Eigenvalues --- 0.02350 0.02885 0.03167 0.03397 0.03841 Eigenvalues --- 0.04299 0.04485 0.04750 0.04929 0.05278 Eigenvalues --- 0.05683 0.06477 0.07141 0.07843 0.08153 Eigenvalues --- 0.08295 0.08880 0.09534 0.09556 0.09806 Eigenvalues --- 0.09958 0.10204 0.10419 0.10648 0.11406 Eigenvalues --- 0.11911 0.12697 0.13460 0.14572 0.15367 Eigenvalues --- 0.15760 0.17330 0.17669 0.19280 0.21489 Eigenvalues --- 0.23132 0.23753 0.24301 0.29022 0.32687 Eigenvalues --- 0.39753 0.40742 0.44285 0.53190 0.62359 Eigenvalues --- 0.64738 0.65627 0.72731 0.76921 0.78215 Eigenvalues --- 0.81204 0.83162 0.83983 0.85647 0.86221 Eigenvalues --- 0.87072 0.89799 0.94245 1.05866 1.07652 Eigenvalues --- 1.10026 1.11300 1.16554 1.37541 Eigenvectors required to have negative eigenvalues: X3 Y2 Y1 Y3 Z1 1 0.59327 -0.40793 0.33599 0.30467 -0.29259 Z2 Z3 Y4 Z4 X17 1 0.23007 0.14264 -0.13240 0.10692 -0.09525 RFO step: Lambda0=1.005445727D-14 Lambda=-1.80887846D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 B after Tr= 0.000428 0.000721 -0.002238 Rot= 1.000000 -0.000396 -0.000089 -0.000063 Ang= -0.05 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.86071 0.00000 0.00000 0.00213 0.00273 -2.85798 Y1 -1.58951 -0.00000 0.00000 0.00051 0.00103 -1.58849 Z1 -0.19500 -0.00000 0.00000 -0.00400 -0.00699 -0.20199 X2 -3.26271 0.00000 0.00000 -0.00308 -0.00321 -3.26593 Y2 1.23450 -0.00000 0.00000 0.00445 0.00654 1.24103 Z2 -2.24900 -0.00000 0.00000 0.00158 0.00090 -2.24810 X3 -1.20757 0.00000 0.00000 -0.00373 -0.00400 -1.21157 Y3 2.44239 0.00000 0.00000 0.00544 0.00773 2.45011 Z3 -2.17580 -0.00000 0.00000 0.00090 0.00082 -2.17498 X4 -3.48130 0.00000 0.00000 -0.00492 -0.00525 -3.48655 Y4 0.53225 0.00000 0.00000 0.00741 0.01078 0.54303 Z4 -3.90764 -0.00000 0.00000 0.00056 -0.00062 -3.90826 X5 -5.58769 0.00000 0.00000 0.00290 0.00360 -5.58409 Y5 -2.38535 -0.00000 0.00000 -0.00192 -0.00181 -2.38716 Z5 -0.12023 -0.00000 0.00000 -0.00247 -0.00560 -0.12583 X6 -6.16165 0.00000 0.00000 0.00142 0.00187 -6.15978 Y6 -3.01091 -0.00000 0.00000 0.00096 0.00249 -3.00842 Z6 -1.99438 -0.00000 0.00000 -0.00297 -0.00650 -2.00088 X7 -5.76275 0.00000 0.00000 0.00563 0.00677 -5.75598 Y7 -3.97100 -0.00000 0.00000 -0.00444 -0.00539 -3.97639 Z7 1.19277 -0.00000 0.00000 -0.00514 -0.00950 1.18328 X8 -6.81144 0.00000 0.00000 0.00227 0.00289 -6.80855 Y8 -0.85112 -0.00000 0.00000 -0.00404 -0.00456 -0.85569 Z8 0.48920 -0.00000 0.00000 0.00158 -0.00012 0.48908 X9 4.46218 -0.00000 0.00000 0.00180 0.00242 4.46460 Y9 -1.15940 0.00000 0.00000 0.00247 0.00355 -1.15586 Z9 0.27342 0.00000 0.00000 -0.00961 -0.01356 0.25987 X10 -1.83501 -0.00000 0.00000 0.00376 0.00461 -1.83041 Y10 -0.61827 -0.00000 0.00000 -0.00255 -0.00360 -0.62188 Z10 1.95108 -0.00000 0.00000 -0.00348 -0.00588 1.94520 X11 0.06379 -0.00000 0.00000 0.00334 0.00414 0.06792 Y11 -0.25491 -0.00000 0.00000 -0.00045 -0.00120 -0.25611 Z11 1.86736 0.00000 0.00000 -0.00493 -0.00738 1.85997 X12 -3.26211 -0.00000 0.00000 0.00373 0.00465 -3.25747 Y12 1.11376 -0.00000 0.00000 -0.00748 -0.00997 1.10380 Z12 3.52588 -0.00000 0.00000 0.00192 0.00114 3.52702 X13 -1.99328 -0.00000 0.00000 0.00459 0.00567 -1.98761 Y13 1.86465 -0.00000 0.00000 -0.00922 -0.01269 1.85196 Z13 4.96409 -0.00000 0.00000 0.00207 0.00165 4.96575 X14 -4.04513 -0.00000 0.00000 0.00080 0.00132 -4.04381 Y14 2.69099 -0.00000 0.00000 -0.00597 -0.00769 2.68330 Z14 2.43483 -0.00000 0.00000 0.00622 0.00683 2.44166 X15 -4.81008 -0.00000 0.00000 0.00589 0.00710 -4.80298 Y15 0.14787 -0.00000 0.00000 -0.01123 -0.01467 0.13320 Z15 4.49161 -0.00000 0.00000 0.00163 0.00035 4.49197 X16 -1.43219 0.00000 0.00000 0.00176 0.00229 -1.42989 Y16 -3.07469 0.00000 0.00000 0.00457 0.00637 -3.06832 Z16 -1.58388 -0.00000 0.00000 -0.00869 -0.01310 -1.59698 X17 0.45767 0.00000 0.00000 0.00177 0.00229 0.45996 Y17 -2.73389 -0.00000 0.00000 0.00494 0.00683 -2.72706 Z17 -1.39028 -0.00000 0.00000 -0.00965 -0.01413 -1.40441 X18 7.23296 -0.00002 0.00000 -0.00266 -0.00188 7.23109 Y18 -1.73679 0.00002 0.00000 -0.00572 -0.00468 -1.74148 Z18 0.74136 0.00000 0.00000 0.00559 0.00068 0.74204 X19 8.13141 0.00001 0.00000 0.03236 0.03311 8.16452 Y19 -0.24066 0.00001 0.00000 0.06750 0.06790 -0.17276 Z19 1.83241 -0.00000 0.00000 -0.12317 -0.12700 1.70541 X20 7.37190 0.00000 0.00000 -0.02829 -0.02709 7.34482 Y20 -3.51460 -0.00001 0.00000 0.08326 0.08337 -3.43123 Z20 1.78433 0.00002 0.00000 0.16208 0.15582 1.94015 X21 8.20833 0.00001 0.00000 -0.02213 -0.02161 8.18672 Y21 -2.00120 -0.00002 0.00000 -0.17890 -0.17632 -2.17752 Z21 -1.05656 -0.00001 0.00000 0.02148 0.01606 -1.04051 X22 3.32033 0.00000 0.00000 0.00206 0.00258 3.32291 Y22 -2.54305 0.00000 0.00000 0.00462 0.00679 -2.53626 Z22 -1.27874 0.00000 0.00000 -0.01146 -0.01630 -1.29504 X23 3.47010 0.00000 0.00000 0.00170 0.00231 3.47241 Y23 0.64865 -0.00000 0.00000 0.00175 0.00175 0.65039 Z23 1.47071 -0.00000 0.00000 -0.00814 -0.01048 1.46023 X24 1.67005 -0.00000 0.00000 -0.00681 -0.00750 1.66255 Y24 3.86059 0.00000 0.00000 0.01111 0.01485 3.87543 Z24 -3.54424 0.00000 0.00000 -0.00022 0.00031 -3.54393 X25 0.73503 0.00000 0.00000 -0.00382 -0.00419 0.73085 Y25 3.67549 0.00000 0.00000 0.00569 0.00799 3.68348 Z25 -1.87991 0.00000 0.00000 0.00085 0.00140 -1.87852 X26 1.88034 -0.00000 0.00000 -0.00112 -0.00115 1.87920 Y26 2.64671 0.00000 0.00000 0.00292 0.00441 2.65112 Z26 -0.66596 -0.00000 0.00000 -0.00392 -0.00440 -0.67036 X27 0.13283 -0.00000 0.00000 -0.00325 -0.00373 0.12910 Y27 6.15841 -0.00000 0.00000 0.00210 0.00345 6.16187 Z27 -0.78596 0.00000 0.00000 0.00925 0.01187 -0.77409 X28 -1.14224 0.00000 0.00000 -0.00620 -0.00704 -1.14928 Y28 7.17834 -0.00000 0.00000 0.00511 0.00729 7.18563 Z28 -2.04182 0.00000 0.00000 0.01469 0.01835 -2.02347 X29 -0.81771 0.00000 0.00000 0.00031 0.00018 -0.81752 Y29 5.86547 -0.00000 0.00000 -0.00379 -0.00399 5.86148 Z29 1.01770 -0.00000 0.00000 0.01018 0.01273 1.03043 X30 1.83263 -0.00000 0.00000 -0.00332 -0.00389 1.82874 Y30 7.28129 0.00000 0.00000 0.00217 0.00348 7.28477 Z30 -0.47034 0.00000 0.00000 0.00944 0.01265 -0.45769 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.176323 0.001800 NO RMS Displacement 0.031548 0.001200 NO Predicted change in Energy=-6.442159D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512379 -0.840592 -0.106888 2 8 0 -1.728254 0.656727 -1.189644 3 1 0 -0.641135 1.296545 -1.150949 4 1 0 -1.845003 0.287360 -2.068164 5 6 0 -2.954971 -1.263232 -0.066589 6 1 0 -3.259613 -1.591986 -1.058818 7 1 0 -3.045931 -2.104215 0.626163 8 1 0 -3.602930 -0.452811 0.258808 9 6 0 2.362562 -0.611652 0.137515 10 7 0 -0.968609 -0.329084 1.029353 11 1 0 0.035943 -0.135527 0.984256 12 6 0 -1.723776 0.584105 1.866417 13 1 0 -1.051797 0.980013 2.627760 14 1 0 -2.139890 1.419941 1.292069 15 1 0 -2.541629 0.070486 2.377048 16 8 0 -0.756667 -1.623685 -0.845084 17 1 0 0.243401 -1.443101 -0.743183 18 6 0 3.826526 -0.921549 0.392672 19 1 0 4.320477 -0.091422 0.902462 20 1 0 3.886709 -1.815729 1.026684 21 1 0 4.332224 -1.152293 -0.550612 22 8 0 1.758408 -1.342131 -0.685303 23 8 0 1.837518 0.344173 0.772721 24 1 0 0.879786 2.050791 -1.875366 25 7 0 0.386748 1.949211 -0.994068 26 1 0 0.994429 1.402911 -0.354739 27 6 0 0.068317 3.260719 -0.409630 28 1 0 -0.608170 3.802473 -1.070776 29 1 0 -0.432616 3.101764 0.545280 30 1 0 0.967726 3.854934 -0.242197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.860356 0.000000 3 H 2.533078 1.262019 0.000000 4 H 2.286813 0.960135 1.819076 0.000000 5 C 1.503769 2.540144 3.616923 2.764537 0.000000 6 H 2.126874 2.723763 3.899812 2.559656 1.088764 7 H 2.117992 3.557559 4.528393 3.797533 1.093358 8 H 2.157432 2.616008 3.717511 3.008813 1.087436 9 C 3.889384 4.483850 3.784647 4.834961 5.361191 10 N 1.359548 2.544176 2.739275 3.277603 2.453437 11 H 2.021141 2.909621 2.658640 3.610271 3.364752 12 C 2.443028 3.056927 3.283928 3.947617 2.943638 13 H 3.317384 3.890332 3.814116 4.812551 3.989202 14 H 2.731458 2.628848 2.868769 3.558211 3.116043 15 H 2.838901 3.704936 4.190687 4.504689 2.814429 16 O 1.315016 2.502595 2.938477 2.516444 2.359772 17 H 1.962307 2.914794 2.907634 3.018526 3.274098 18 C 5.362837 5.987508 5.221369 6.299478 6.805613 19 H 5.966762 6.443895 5.546219 6.854287 7.432654 20 H 5.602324 6.523263 5.910136 6.844968 6.950474 21 H 5.869704 6.356910 5.575976 6.521786 7.304094 22 O 3.359189 4.050506 3.596837 4.189524 4.754468 23 O 3.660490 4.082070 3.278908 4.651324 5.124074 24 H 4.148501 3.035704 1.845770 3.251359 5.381429 25 N 3.489523 2.486363 1.227652 2.982641 4.727271 26 H 3.373251 2.943953 1.822179 3.498951 4.773794 27 C 4.405792 3.258353 2.216045 3.905432 5.451979 28 H 4.827497 3.341322 2.507427 3.857533 5.672498 29 H 4.139249 3.266014 2.485858 4.092163 5.078370 30 H 5.311986 4.288881 3.155887 4.896243 6.450893 6 7 8 9 10 6 H 0.000000 7 H 1.774035 0.000000 8 H 1.775310 1.781104 0.000000 9 C 5.831048 5.631902 5.968838 0.000000 10 N 3.347250 2.762050 2.747489 3.460046 0.000000 11 H 4.141994 3.674495 3.724022 2.521274 1.024023 12 C 3.956156 3.242435 2.681570 4.595334 1.450816 13 H 5.008042 4.182753 3.764731 4.515812 2.067742 14 H 3.981477 3.699192 2.591392 5.072716 2.121322 15 H 3.883876 2.837119 2.426343 5.434327 2.109580 16 O 2.512256 2.763369 3.269669 3.423346 2.287887 17 H 3.520356 3.623795 4.096208 2.440856 2.419067 18 C 7.264274 6.977384 7.445431 1.518002 4.873366 19 H 7.972207 7.641443 7.957718 2.165460 5.295944 20 H 7.447772 6.950191 7.651266 2.136222 5.077818 21 H 7.621522 7.531808 8.006941 2.155314 5.592208 22 O 5.038103 5.038094 5.515993 1.255241 3.376823 23 O 5.751869 5.464811 5.522478 1.262046 2.897151 24 H 5.574155 6.239630 5.560347 3.652248 4.185423 25 N 5.083328 5.553260 4.822545 3.426710 3.334945 26 H 5.249954 5.439358 4.995583 2.484465 2.961256 27 C 5.919908 6.289191 5.264519 4.534113 4.004069 28 H 6.010863 6.611448 5.370644 5.456164 4.648680 29 H 5.709320 5.825648 4.771578 4.665699 3.506042 30 H 6.943070 7.237055 6.300680 4.694693 4.782494 11 12 13 14 15 11 H 0.000000 12 C 2.095875 0.000000 13 H 2.264666 1.089928 0.000000 14 H 2.692300 1.096197 1.778076 0.000000 15 H 2.937037 1.092443 1.763433 1.777527 0.000000 16 O 2.487836 3.627930 4.350516 3.967921 4.054435 17 H 2.176426 3.845694 4.348824 4.244919 4.447829 18 C 3.916161 5.936731 5.692942 6.472219 6.743536 19 H 4.285542 6.157804 5.743340 6.646229 7.020621 20 H 4.201581 6.159700 5.896478 6.845429 6.834093 21 H 4.674148 6.747759 6.605789 7.204174 7.570749 22 O 2.685182 4.727290 4.926052 5.170665 5.464778 23 O 1.876308 3.733170 3.491934 4.152924 4.671798 24 H 3.697228 4.788595 5.015548 4.421432 5.806093 25 N 2.895335 3.807913 4.015768 3.448253 4.844525 26 H 2.253529 3.604528 3.641591 3.540654 4.662802 27 C 3.671301 3.944141 3.960052 3.340721 4.975437 28 H 4.488416 4.497730 4.673570 3.688585 5.436311 29 H 3.300348 3.122676 3.036764 2.510181 4.122130 30 H 4.277405 4.731677 4.536551 4.235616 5.787751 16 17 18 19 20 16 O 0.000000 17 H 1.021337 0.000000 18 C 4.799030 3.794861 0.000000 19 H 5.583828 4.599754 1.092238 0.000000 20 H 5.010123 4.067552 1.097793 1.782363 0.000000 21 H 5.119153 4.103672 1.094879 1.799169 1.768189 22 O 2.535824 1.519470 2.369817 3.263353 2.772158 23 O 3.635870 2.834346 2.388020 2.524216 2.988119 24 H 4.152256 3.727479 4.760470 4.913630 5.693281 25 N 3.754355 3.404596 4.690030 4.820294 5.523399 26 H 3.530872 2.968958 3.739319 3.856965 4.542384 27 C 4.972687 4.718880 5.679717 5.571293 6.512560 28 H 5.432879 5.324334 6.642635 6.583894 7.494496 29 H 4.936394 4.772099 5.860940 5.737239 6.562778 30 H 5.775143 5.370736 5.602730 5.303293 6.502841 21 22 23 24 25 21 H 0.000000 22 O 2.584320 0.000000 23 O 3.195963 2.230630 0.000000 24 H 4.892243 3.701370 3.292743 0.000000 25 N 5.038130 3.579066 2.793281 1.014934 0.000000 26 H 4.208124 2.868482 1.761502 1.656864 1.037527 27 C 6.138033 4.911072 3.610300 2.066590 1.470720 28 H 7.016250 5.675934 4.619492 2.435112 2.104834 29 H 6.480870 5.105205 3.579042 2.947282 2.090294 30 H 6.040471 5.275510 3.756600 2.435141 2.129466 26 27 28 29 30 26 H 0.000000 27 C 2.076571 0.000000 28 H 2.973034 1.090068 0.000000 29 H 2.394284 1.089978 1.770156 0.000000 30 H 2.454750 1.090900 1.781221 1.774357 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466014 -0.998162 -0.130388 2 8 0 -1.800462 0.559682 -1.090697 3 1 0 -0.758502 1.267659 -1.014676 4 1 0 -1.906656 0.251863 -1.993930 5 6 0 -2.875925 -1.520569 -0.106692 6 1 0 -3.174194 -1.792127 -1.117978 7 1 0 -2.898364 -2.416607 0.519442 8 1 0 -3.571577 -0.783927 0.288203 9 6 0 2.388181 -0.523542 0.086928 10 7 0 -0.939127 -0.539505 1.035972 11 1 0 0.049182 -0.274628 0.994642 12 6 0 -1.740130 0.252643 1.950173 13 1 0 -1.083795 0.633947 2.732332 14 1 0 -2.221218 1.099682 1.447453 15 1 0 -2.512830 -0.353605 2.428534 16 8 0 -0.671598 -1.668475 -0.935901 17 1 0 0.315565 -1.428118 -0.831648 18 6 0 3.873771 -0.751035 0.300471 19 1 0 4.319013 0.069322 0.867708 20 1 0 4.004721 -1.685103 0.862182 21 1 0 4.378085 -0.873306 -0.663622 22 8 0 1.821059 -1.228255 -0.783349 23 8 0 1.810501 0.342324 0.800595 24 1 0 0.695762 2.177909 -1.695430 25 7 0 0.225469 1.975262 -0.819160 26 1 0 0.879206 1.424354 -0.231292 27 6 0 -0.170946 3.212990 -0.130753 28 1 0 -0.893380 3.756337 -0.739941 29 1 0 -0.644016 2.947069 0.814522 30 1 0 0.688983 3.852833 0.072194 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9591482 0.5958162 0.4743480 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.7895842271 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 836.7684599213 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= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000123 -0.000265 -0.000485 Ang= 0.06 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-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= 13700307. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2125. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2132 1480. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2125. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2121 1230. Error on total polarization charges = 0.00566 SCF Done: E(RwB97XD) = -649.903015153 A.U. after 14 cycles NFock= 14 Conv=0.62D-10 -V/T= 2.0035 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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.68D+01 1.55D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 3.74D+00 3.63D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 7.35D-02 2.74D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.61D-04 2.62D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.91D-06 1.52D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.45D-08 1.18D-05. 81 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.59D-11 1.24D-06. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.70D-13 7.16D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.80D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 640 with 93 vectors. Isotropic polarizability for W= 0.000000 119.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24865 -19.21516 -19.19046 -19.18992 -14.46893 Alpha occ. eigenvalues -- -14.43363 -10.42523 -10.37600 -10.32449 -10.31009 Alpha occ. eigenvalues -- -10.28133 -10.26352 -1.17482 -1.14127 -1.07204 Alpha occ. eigenvalues -- -1.04763 -1.03103 -1.02065 -0.85235 -0.81215 Alpha occ. eigenvalues -- -0.79741 -0.79312 -0.69528 -0.65462 -0.63520 Alpha occ. eigenvalues -- -0.62311 -0.59497 -0.57815 -0.57447 -0.55740 Alpha occ. eigenvalues -- -0.52904 -0.52368 -0.52173 -0.51742 -0.51182 Alpha occ. eigenvalues -- -0.50628 -0.48601 -0.48302 -0.48073 -0.46817 Alpha occ. eigenvalues -- -0.46608 -0.46275 -0.44359 -0.43214 -0.37074 Alpha occ. eigenvalues -- -0.36441 -0.34632 -0.33874 -0.33052 -0.32454 Alpha virt. eigenvalues -- 0.10232 0.11560 0.11907 0.13384 0.13888 Alpha virt. eigenvalues -- 0.15094 0.16692 0.17153 0.17903 0.18585 Alpha virt. eigenvalues -- 0.19725 0.20681 0.20772 0.21366 0.22028 Alpha virt. eigenvalues -- 0.23207 0.23990 0.24554 0.26298 0.27384 Alpha virt. eigenvalues -- 0.29077 0.30711 0.31459 0.33917 0.35486 Alpha virt. eigenvalues -- 0.36583 0.37737 0.38237 0.39265 0.40301 Alpha virt. eigenvalues -- 0.40714 0.41049 0.41706 0.42097 0.43852 Alpha virt. eigenvalues -- 0.45403 0.46703 0.48007 0.48616 0.51083 Alpha virt. eigenvalues -- 0.51504 0.52348 0.54553 0.55782 0.57087 Alpha virt. eigenvalues -- 0.58329 0.59644 0.60768 0.62367 0.62674 Alpha virt. eigenvalues -- 0.63426 0.64625 0.65557 0.66317 0.67123 Alpha virt. eigenvalues -- 0.67259 0.67598 0.67775 0.68462 0.69392 Alpha virt. eigenvalues -- 0.69819 0.71138 0.72163 0.75309 0.75816 Alpha virt. eigenvalues -- 0.77655 0.78234 0.80076 0.83633 0.84649 Alpha virt. eigenvalues -- 0.86711 0.87488 0.87843 0.89863 0.93256 Alpha virt. eigenvalues -- 0.93965 0.94605 0.97072 1.00859 1.02245 Alpha virt. eigenvalues -- 1.04398 1.06911 1.07985 1.11321 1.12316 Alpha virt. eigenvalues -- 1.13492 1.15565 1.17431 1.21385 1.22603 Alpha virt. eigenvalues -- 1.23434 1.24843 1.27288 1.28149 1.31758 Alpha virt. eigenvalues -- 1.32665 1.33686 1.39307 1.39632 1.43433 Alpha virt. eigenvalues -- 1.44809 1.45966 1.48154 1.50047 1.51010 Alpha virt. eigenvalues -- 1.51313 1.52232 1.52815 1.53814 1.54804 Alpha virt. eigenvalues -- 1.55674 1.56739 1.57729 1.58349 1.59335 Alpha virt. eigenvalues -- 1.59462 1.60085 1.61345 1.61579 1.62901 Alpha virt. eigenvalues -- 1.63709 1.65214 1.66220 1.66561 1.67323 Alpha virt. eigenvalues -- 1.69369 1.71663 1.73308 1.74319 1.76340 Alpha virt. eigenvalues -- 1.77818 1.79511 1.81946 1.81964 1.84847 Alpha virt. eigenvalues -- 1.86994 1.87696 1.89469 1.90502 1.92388 Alpha virt. eigenvalues -- 1.92989 1.93456 1.94811 1.96287 1.98127 Alpha virt. eigenvalues -- 2.00920 2.01479 2.01859 2.05536 2.08481 Alpha virt. eigenvalues -- 2.09642 2.13336 2.14353 2.15953 2.17880 Alpha virt. eigenvalues -- 2.19492 2.21882 2.22777 2.23854 2.25737 Alpha virt. eigenvalues -- 2.27280 2.30060 2.34028 2.38776 2.40568 Alpha virt. eigenvalues -- 2.42126 2.44539 2.45451 2.47289 2.47797 Alpha virt. eigenvalues -- 2.49198 2.49912 2.51259 2.53462 2.53800 Alpha virt. eigenvalues -- 2.55052 2.55346 2.55659 2.57017 2.58580 Alpha virt. eigenvalues -- 2.60308 2.61443 2.63255 2.63744 2.64445 Alpha virt. eigenvalues -- 2.65052 2.66344 2.67779 2.68785 2.71574 Alpha virt. eigenvalues -- 2.73313 2.73850 2.76630 2.79408 2.79847 Alpha virt. eigenvalues -- 2.82374 2.84516 2.85366 2.88387 2.90431 Alpha virt. eigenvalues -- 2.92124 2.96573 2.96950 2.99992 3.01679 Alpha virt. eigenvalues -- 3.02975 3.04315 3.07398 3.10875 3.14955 Alpha virt. eigenvalues -- 3.16257 3.16891 3.19356 3.22166 3.24633 Alpha virt. eigenvalues -- 3.26827 3.27401 3.29534 3.35236 3.39560 Alpha virt. eigenvalues -- 3.40013 3.42532 3.46042 3.46940 3.49384 Alpha virt. eigenvalues -- 3.57362 3.62655 3.65782 3.73255 3.74546 Alpha virt. eigenvalues -- 3.84232 3.87186 3.88112 3.88396 3.89154 Alpha virt. eigenvalues -- 3.89373 3.91268 3.95198 3.96172 3.99263 Alpha virt. eigenvalues -- 4.02848 4.10707 4.15218 4.24654 4.28433 Alpha virt. eigenvalues -- 4.64257 4.81140 4.91024 4.95749 4.98322 Alpha virt. eigenvalues -- 5.02747 5.05572 5.11925 5.14969 5.19050 Alpha virt. eigenvalues -- 5.25786 5.45740 5.49914 5.68619 5.77876 Alpha virt. eigenvalues -- 5.93947 5.99814 23.84965 23.93386 23.99703 Alpha virt. eigenvalues -- 24.02911 24.05723 24.07030 35.66910 35.73577 Alpha virt. eigenvalues -- 50.05537 50.08498 50.11626 50.16458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.706684 0.089782 -0.008814 -0.011240 0.342335 -0.023632 2 O 0.089782 8.276085 0.170055 0.295442 -0.039359 0.000107 3 H -0.008814 0.170055 0.349422 -0.013344 0.002768 -0.000228 4 H -0.011240 0.295442 -0.013344 0.442853 -0.002425 0.001115 5 C 0.342335 -0.039359 0.002768 -0.002425 4.916394 0.394943 6 H -0.023632 0.000107 -0.000228 0.001115 0.394943 0.519213 7 H -0.040743 0.004808 -0.000330 -0.000199 0.395622 -0.016021 8 H -0.022566 0.001666 -0.000083 -0.000180 0.398060 -0.019887 9 C 0.004239 -0.000344 0.000882 -0.000027 0.000081 -0.000003 10 N 0.384378 -0.053121 0.000735 0.004364 -0.072553 0.005533 11 H -0.031596 0.003533 0.000426 -0.000409 0.004081 -0.000123 12 C -0.057453 -0.003955 -0.000478 0.000104 -0.005337 0.000107 13 H 0.006069 -0.000096 -0.000105 0.000025 0.000086 0.000006 14 H -0.013029 0.015229 -0.001958 -0.000653 -0.003527 0.000189 15 H -0.005816 -0.000764 0.000132 0.000008 0.003962 -0.000048 16 O 0.384070 -0.050528 0.004671 0.007433 -0.057781 0.003285 17 H -0.035159 0.005401 0.000736 0.000080 0.002342 0.000196 18 C 0.000100 -0.000002 0.000040 -0.000000 0.000001 0.000000 19 H -0.000009 0.000000 -0.000010 0.000000 -0.000000 -0.000000 20 H 0.000001 0.000000 -0.000001 0.000000 0.000000 -0.000000 21 H -0.000012 0.000000 0.000001 -0.000000 -0.000000 -0.000000 22 O 0.002521 -0.000082 0.000589 -0.000050 0.000020 0.000012 23 O 0.001125 -0.000026 -0.000453 -0.000017 0.000003 0.000004 24 H -0.000043 0.002789 -0.007112 -0.000209 -0.000007 -0.000000 25 N 0.001120 -0.113716 0.192886 0.007789 0.000041 0.000028 26 H 0.002103 0.001201 -0.010316 0.000170 0.000022 -0.000005 27 C 0.000041 0.006433 -0.022178 -0.000403 -0.000010 -0.000001 28 H 0.000014 0.001979 -0.004445 0.000131 0.000004 -0.000001 29 H 0.000173 0.000176 -0.003271 -0.000018 -0.000006 -0.000001 30 H -0.000022 -0.000200 0.003485 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040743 -0.022566 0.004239 0.384378 -0.031596 -0.057453 2 O 0.004808 0.001666 -0.000344 -0.053121 0.003533 -0.003955 3 H -0.000330 -0.000083 0.000882 0.000735 0.000426 -0.000478 4 H -0.000199 -0.000180 -0.000027 0.004364 -0.000409 0.000104 5 C 0.395622 0.398060 0.000081 -0.072553 0.004081 -0.005337 6 H -0.016021 -0.019887 -0.000003 0.005533 -0.000123 0.000107 7 H 0.530539 -0.021038 -0.000002 0.002342 0.000020 -0.000797 8 H -0.021038 0.524019 0.000001 -0.003250 -0.000266 0.001686 9 C -0.000002 0.000001 4.538114 -0.001305 -0.008360 0.000377 10 N 0.002342 -0.003250 -0.001305 6.663297 0.342696 0.296666 11 H 0.000020 -0.000266 -0.008360 0.342696 0.420719 -0.032549 12 C -0.000797 0.001686 0.000377 0.296666 -0.032549 4.812516 13 H -0.000079 0.000491 0.000009 -0.020107 -0.011016 0.405791 14 H 0.000669 -0.000297 0.000015 -0.045892 0.003599 0.405011 15 H -0.000256 -0.001890 -0.000013 -0.035423 0.002864 0.413499 16 O 0.000667 0.003519 0.001664 -0.059111 -0.002914 0.003032 17 H -0.000281 -0.000173 -0.015318 0.000389 0.004933 -0.000438 18 C -0.000000 0.000000 0.326389 -0.000305 0.002630 0.000003 19 H -0.000000 -0.000000 -0.033872 0.000026 -0.000074 -0.000001 20 H 0.000000 -0.000000 -0.023350 0.000053 -0.000543 0.000001 21 H -0.000000 -0.000000 -0.030885 0.000006 -0.000009 -0.000000 22 O 0.000009 0.000011 0.486918 0.000377 -0.002050 0.000043 23 O -0.000001 0.000002 0.456601 -0.027893 0.066903 -0.000385 24 H -0.000001 -0.000001 0.000597 -0.000010 0.000139 0.000008 25 N 0.000035 0.000004 0.001188 -0.000251 -0.000113 0.000329 26 H -0.000005 -0.000001 -0.012302 0.001766 -0.002427 -0.000404 27 C -0.000001 0.000018 0.000254 -0.000390 -0.000282 -0.000526 28 H -0.000001 0.000009 -0.000024 0.000073 -0.000064 -0.000073 29 H -0.000002 -0.000023 -0.000011 0.000441 0.000097 0.001243 30 H 0.000000 0.000001 0.000059 -0.000008 -0.000048 0.000017 13 14 15 16 17 18 1 C 0.006069 -0.013029 -0.005816 0.384070 -0.035159 0.000100 2 O -0.000096 0.015229 -0.000764 -0.050528 0.005401 -0.000002 3 H -0.000105 -0.001958 0.000132 0.004671 0.000736 0.000040 4 H 0.000025 -0.000653 0.000008 0.007433 0.000080 -0.000000 5 C 0.000086 -0.003527 0.003962 -0.057781 0.002342 0.000001 6 H 0.000006 0.000189 -0.000048 0.003285 0.000196 0.000000 7 H -0.000079 0.000669 -0.000256 0.000667 -0.000281 -0.000000 8 H 0.000491 -0.000297 -0.001890 0.003519 -0.000173 0.000000 9 C 0.000009 0.000015 -0.000013 0.001664 -0.015318 0.326389 10 N -0.020107 -0.045892 -0.035423 -0.059111 0.000389 -0.000305 11 H -0.011016 0.003599 0.002864 -0.002914 0.004933 0.002630 12 C 0.405791 0.405011 0.413499 0.003032 -0.000438 0.000003 13 H 0.525709 -0.026883 -0.021268 -0.000175 0.000009 0.000003 14 H -0.026883 0.579972 -0.039780 0.000121 0.000059 -0.000002 15 H -0.021268 -0.039780 0.545458 0.000000 -0.000057 -0.000001 16 O -0.000175 0.000121 0.000000 7.877368 0.297553 -0.000145 17 H 0.000009 0.000059 -0.000057 0.297553 0.334777 0.002313 18 C 0.000003 -0.000002 -0.000001 -0.000145 0.002313 5.011566 19 H -0.000000 0.000000 0.000000 0.000010 -0.000192 0.381906 20 H -0.000002 0.000000 0.000000 0.000014 -0.000090 0.390437 21 H -0.000000 -0.000000 0.000000 0.000013 0.000007 0.389029 22 O 0.000015 -0.000011 -0.000001 -0.045462 0.104539 -0.090811 23 O 0.001168 -0.000170 -0.000083 -0.000142 0.001371 -0.085130 24 H 0.000001 -0.000037 0.000000 -0.000080 0.000134 0.000026 25 N 0.000003 0.000590 0.000001 -0.000475 -0.000184 -0.000324 26 H 0.000098 -0.000715 0.000069 -0.000420 0.001095 0.001428 27 C 0.000056 0.000873 0.000031 0.000012 -0.000036 0.000020 28 H 0.000006 0.000027 -0.000002 0.000006 -0.000012 -0.000001 29 H 0.000493 -0.000699 0.000124 -0.000013 0.000025 0.000007 30 H -0.000012 0.000160 -0.000003 0.000001 -0.000010 -0.000011 19 20 21 22 23 24 1 C -0.000009 0.000001 -0.000012 0.002521 0.001125 -0.000043 2 O 0.000000 0.000000 0.000000 -0.000082 -0.000026 0.002789 3 H -0.000010 -0.000001 0.000001 0.000589 -0.000453 -0.007112 4 H 0.000000 0.000000 -0.000000 -0.000050 -0.000017 -0.000209 5 C -0.000000 0.000000 -0.000000 0.000020 0.000003 -0.000007 6 H -0.000000 -0.000000 -0.000000 0.000012 0.000004 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000011 0.000002 -0.000001 9 C -0.033872 -0.023350 -0.030885 0.486918 0.456601 0.000597 10 N 0.000026 0.000053 0.000006 0.000377 -0.027893 -0.000010 11 H -0.000074 -0.000543 -0.000009 -0.002050 0.066903 0.000139 12 C -0.000001 0.000001 -0.000000 0.000043 -0.000385 0.000008 13 H -0.000000 -0.000002 -0.000000 0.000015 0.001168 0.000001 14 H 0.000000 0.000000 -0.000000 -0.000011 -0.000170 -0.000037 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000083 0.000000 16 O 0.000010 0.000014 0.000013 -0.045462 -0.000142 -0.000080 17 H -0.000192 -0.000090 0.000007 0.104539 0.001371 0.000134 18 C 0.381906 0.390437 0.389029 -0.090811 -0.085130 0.000026 19 H 0.551812 -0.018077 -0.020499 0.004928 0.011224 -0.000021 20 H -0.018077 0.529966 -0.018698 0.001668 0.000863 -0.000001 21 H -0.020499 -0.018698 0.542002 0.006913 0.002858 0.000003 22 O 0.004928 0.001668 0.006913 8.136733 -0.098102 0.000315 23 O 0.011224 0.000863 0.002858 -0.098102 8.170493 -0.000039 24 H -0.000021 -0.000001 0.000003 0.000315 -0.000039 0.437121 25 N 0.000000 -0.000005 0.000079 0.001068 -0.035495 0.360819 26 H 0.000153 0.000105 -0.000589 0.000882 0.071203 -0.018395 27 C -0.000002 -0.000000 -0.000002 0.000014 0.001088 -0.029145 28 H 0.000000 -0.000000 0.000000 -0.000002 -0.000055 -0.004841 29 H -0.000002 -0.000000 -0.000000 -0.000006 0.000558 0.006784 30 H 0.000013 0.000000 -0.000000 -0.000003 0.000287 -0.005257 25 26 27 28 29 30 1 C 0.001120 0.002103 0.000041 0.000014 0.000173 -0.000022 2 O -0.113716 0.001201 0.006433 0.001979 0.000176 -0.000200 3 H 0.192886 -0.010316 -0.022178 -0.004445 -0.003271 0.003485 4 H 0.007789 0.000170 -0.000403 0.000131 -0.000018 -0.000000 5 C 0.000041 0.000022 -0.000010 0.000004 -0.000006 0.000000 6 H 0.000028 -0.000005 -0.000001 -0.000001 -0.000001 0.000000 7 H 0.000035 -0.000005 -0.000001 -0.000001 -0.000002 0.000000 8 H 0.000004 -0.000001 0.000018 0.000009 -0.000023 0.000001 9 C 0.001188 -0.012302 0.000254 -0.000024 -0.000011 0.000059 10 N -0.000251 0.001766 -0.000390 0.000073 0.000441 -0.000008 11 H -0.000113 -0.002427 -0.000282 -0.000064 0.000097 -0.000048 12 C 0.000329 -0.000404 -0.000526 -0.000073 0.001243 0.000017 13 H 0.000003 0.000098 0.000056 0.000006 0.000493 -0.000012 14 H 0.000590 -0.000715 0.000873 0.000027 -0.000699 0.000160 15 H 0.000001 0.000069 0.000031 -0.000002 0.000124 -0.000003 16 O -0.000475 -0.000420 0.000012 0.000006 -0.000013 0.000001 17 H -0.000184 0.001095 -0.000036 -0.000012 0.000025 -0.000010 18 C -0.000324 0.001428 0.000020 -0.000001 0.000007 -0.000011 19 H 0.000000 0.000153 -0.000002 0.000000 -0.000002 0.000013 20 H -0.000005 0.000105 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000079 -0.000589 -0.000002 0.000000 -0.000000 -0.000000 22 O 0.001068 0.000882 0.000014 -0.000002 -0.000006 -0.000003 23 O -0.035495 0.071203 0.001088 -0.000055 0.000558 0.000287 24 H 0.360819 -0.018395 -0.029145 -0.004841 0.006784 -0.005257 25 N 6.564401 0.316295 0.267255 -0.027648 -0.030291 -0.024575 26 H 0.316295 0.410247 -0.032077 0.006781 -0.005478 -0.006102 27 C 0.267255 -0.032077 4.811477 0.410116 0.408767 0.411756 28 H -0.027648 0.006781 0.410116 0.522752 -0.022923 -0.025109 29 H -0.030291 -0.005478 0.408767 -0.022923 0.519219 -0.025024 30 H -0.024575 -0.006102 0.411756 -0.025109 -0.025024 0.526287 Mulliken charges: 1 1 C 0.325377 2 O -0.612494 3 H 0.346296 4 H 0.269660 5 C -0.279761 6 H 0.135212 7 H 0.145045 8 H 0.140168 9 C 0.308426 10 N -0.383525 11 H 0.240203 12 C -0.238036 13 H 0.139702 14 H 0.127138 15 H 0.139256 16 O -0.366195 17 H 0.295989 18 C -0.329169 19 H 0.122686 20 H 0.137657 21 H 0.129783 22 O -0.510997 23 O -0.537762 24 H 0.256461 25 N -0.480857 26 H 0.275617 27 C -0.233159 28 H 0.143302 29 H 0.149661 30 H 0.144317 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.325377 2 O -0.342833 5 C 0.140664 9 C 0.308426 10 N -0.143322 12 C 0.168059 16 O -0.070206 18 C 0.060956 22 O -0.510997 23 O -0.537762 25 N 0.397518 27 C 0.204121 APT charges: 1 1 C 1.723195 2 O -1.259131 3 H 0.807967 4 H 0.244780 5 C -0.075441 6 H 0.026123 7 H 0.002504 8 H 0.025909 9 C 1.406951 10 N -0.952868 11 H 0.387419 12 C 0.373732 13 H 0.013743 14 H -0.035480 15 H -0.024562 16 O -1.132874 17 H 0.762972 18 C -0.094922 19 H -0.005128 20 H 0.007561 21 H 0.004673 22 O -1.163317 23 O -1.224232 24 H 0.182748 25 N -0.725482 26 H 0.423793 27 C 0.300218 28 H -0.000493 29 H 0.016204 30 H -0.016559 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723195 2 O -1.014352 5 C -0.020906 9 C 1.406951 10 N -0.565449 12 C 0.327433 16 O -0.369901 18 C -0.087817 22 O -1.163317 23 O -1.224232 25 N 0.689025 27 C 0.299369 Electronic spatial extent (au): = 2688.5334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8386 Y= 5.1212 Z= -0.5150 Tot= 5.8779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.4140 YY= -68.5775 ZZ= -70.9312 XY= 4.5195 XZ= -2.2774 YZ= -7.0496 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4398 YY= 2.3967 ZZ= 0.0431 XY= 4.5195 XZ= -2.2774 YZ= -7.0496 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7415 YYY= 44.2736 ZZZ= -18.9512 XYY= -2.0169 XXY= -10.5061 XXZ= -0.9199 XZZ= -13.5520 YZZ= 12.7028 YYZ= -3.5468 XYZ= -10.8116 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1888.0577 YYYY= -964.9622 ZZZZ= -431.3892 XXXY= 21.2946 XXXZ= 1.2134 YYYX= 10.4694 YYYZ= -36.6266 ZZZX= 12.6172 ZZZY= -13.8378 XXYY= -490.4777 XXZZ= -386.9928 YYZZ= -247.9202 XXYZ= -12.6871 YYXZ= 2.9000 ZZXY= 4.3060 N-N= 8.367684599213D+02 E-N=-3.197879505775D+03 KE= 6.476580844494D+02 Exact polarizability: 129.674 1.523 116.989 1.712 4.952 110.851 Approx polarizability: 110.447 -0.313 108.726 2.337 7.811 109.994 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001188 -0.000001685 -0.000002796 2 8 0.000001609 -0.000001671 -0.000002260 3 1 0.000000017 0.000001009 -0.000002119 4 1 0.000000316 0.000000908 0.000001379 5 6 0.000000428 -0.000000466 -0.000002222 6 1 0.000000936 0.000000101 -0.000000463 7 1 -0.000000082 0.000001218 -0.000002471 8 1 0.000001668 -0.000001142 -0.000001805 9 6 -0.000062647 -0.000131165 -0.000023730 10 7 0.000002112 0.000002095 -0.000001385 11 1 -0.000005977 -0.000002735 0.000002332 12 6 -0.000001676 -0.000000542 -0.000001906 13 1 -0.000000952 -0.000000815 -0.000000913 14 1 0.000000652 -0.000002373 0.000000359 15 1 0.000000754 -0.000000400 -0.000002544 16 8 0.000000881 0.000001947 0.000002689 17 1 -0.000003647 0.000004226 -0.000004150 18 6 0.001675769 -0.001112097 0.000226256 19 1 -0.000662085 -0.001624943 -0.000940956 20 1 0.000025543 0.002260616 -0.001530502 21 1 -0.001009978 0.000554825 0.002294089 22 8 -0.000015249 0.000033755 -0.000006436 23 8 0.000048371 0.000018585 -0.000004508 24 1 -0.000002558 0.000000493 0.000004845 25 7 0.000002053 0.000002224 0.000001632 26 1 0.000000568 0.000003210 -0.000001408 27 6 -0.000002714 -0.000002361 -0.000000138 28 1 0.000002881 -0.000002969 0.000002891 29 1 0.000002086 0.000000089 -0.000004262 30 1 -0.000000268 0.000000063 0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.002294089 RMS 0.000495879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07316 0.00017 0.00031 0.00066 0.00083 Eigenvalues --- 0.00098 0.00120 0.00136 0.00160 0.00210 Eigenvalues --- 0.00241 0.00291 0.00428 0.00606 0.00783 Eigenvalues --- 0.00864 0.01144 0.01375 0.01438 0.01741 Eigenvalues --- 0.02355 0.02888 0.03176 0.03404 0.03891 Eigenvalues --- 0.04332 0.04490 0.04762 0.04953 0.05279 Eigenvalues --- 0.05685 0.06477 0.07143 0.07845 0.08156 Eigenvalues --- 0.08303 0.08902 0.09547 0.09602 0.09807 Eigenvalues --- 0.09963 0.10210 0.10454 0.10649 0.11406 Eigenvalues --- 0.11911 0.12702 0.13461 0.14573 0.15367 Eigenvalues --- 0.15760 0.17319 0.17668 0.19277 0.21488 Eigenvalues --- 0.23072 0.23744 0.24300 0.29015 0.32622 Eigenvalues --- 0.39544 0.40735 0.44280 0.53190 0.62322 Eigenvalues --- 0.64691 0.65165 0.72678 0.76432 0.77467 Eigenvalues --- 0.80854 0.82947 0.83621 0.85111 0.86194 Eigenvalues --- 0.87004 0.89780 0.94244 1.05875 1.07645 Eigenvalues --- 1.10020 1.11244 1.16553 1.37547 Eigenvectors required to have negative eigenvalues: X3 Y2 Y1 Y3 Z1 1 0.59315 -0.40875 0.33683 0.30420 -0.29168 Z2 Z3 Y4 Z4 X17 1 0.22918 0.14299 -0.13273 0.10673 -0.09526 RFO step: Lambda0=1.907854916D-10 Lambda=-5.42626162D-05. Linear search not attempted -- option 19 set. B after Tr= -0.000022 -0.000098 -0.000124 Rot= 1.000000 -0.000012 -0.000000 0.000014 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.85798 0.00000 0.00000 0.00000 -0.00006 -2.85805 Y1 -1.58849 -0.00000 0.00000 0.00020 0.00019 -1.58830 Z1 -0.20199 -0.00000 0.00000 -0.00045 -0.00061 -0.20260 X2 -3.26593 0.00000 0.00000 -0.00038 -0.00037 -3.26630 Y2 1.24103 -0.00000 0.00000 0.00063 0.00068 1.24171 Z2 -2.24810 -0.00000 0.00000 -0.00001 -0.00010 -2.24820 X3 -1.21157 0.00000 0.00000 -0.00025 -0.00021 -1.21177 Y3 2.45011 0.00000 0.00000 0.00056 0.00055 2.45066 Z3 -2.17498 -0.00000 0.00000 -0.00038 -0.00044 -2.17542 X4 -3.48655 0.00000 0.00000 -0.00088 -0.00090 -3.48745 Y4 0.54303 0.00000 0.00000 0.00089 0.00098 0.54402 Z4 -3.90826 0.00000 0.00000 -0.00004 -0.00015 -3.90841 X5 -5.58409 0.00000 0.00000 0.00000 -0.00009 -5.58417 Y5 -2.38716 -0.00000 0.00000 0.00024 0.00030 -2.38686 Z5 -0.12583 -0.00000 0.00000 -0.00024 -0.00042 -0.12625 X6 -6.15978 0.00000 0.00000 -0.00016 -0.00027 -6.16005 Y6 -3.00842 0.00000 0.00000 0.00040 0.00052 -3.00790 Z6 -2.00088 -0.00000 0.00000 -0.00024 -0.00043 -2.00131 X7 -5.75598 -0.00000 0.00000 0.00011 -0.00002 -5.75600 Y7 -3.97639 0.00000 0.00000 0.00013 0.00016 -3.97623 Z7 1.18328 -0.00000 0.00000 -0.00037 -0.00059 1.18269 X8 -6.80855 0.00000 0.00000 0.00008 0.00004 -6.80851 Y8 -0.85569 -0.00000 0.00000 0.00020 0.00028 -0.85541 Z8 0.48908 -0.00000 0.00000 -0.00001 -0.00015 0.48893 X9 4.46460 -0.00006 0.00000 -0.00000 -0.00005 4.46454 Y9 -1.15586 -0.00013 0.00000 -0.00101 -0.00124 -1.15710 Z9 0.25987 -0.00002 0.00000 -0.00015 -0.00031 0.25955 X10 -1.83041 0.00000 0.00000 0.00030 0.00026 -1.83014 Y10 -0.62188 0.00000 0.00000 -0.00009 -0.00019 -0.62207 Z10 1.94520 -0.00000 0.00000 -0.00047 -0.00061 1.94458 X11 0.06792 -0.00001 0.00000 0.00024 0.00021 0.06813 Y11 -0.25611 -0.00000 0.00000 0.00014 -0.00001 -0.25612 Z11 1.85997 0.00000 0.00000 -0.00076 -0.00089 1.85909 X12 -3.25747 -0.00000 0.00000 0.00037 0.00039 -3.25708 Y12 1.10380 -0.00000 0.00000 -0.00062 -0.00072 1.10308 Z12 3.52702 -0.00000 0.00000 0.00015 0.00005 3.52707 X13 -1.98761 -0.00000 0.00000 0.00050 0.00054 -1.98707 Y13 1.85196 -0.00000 0.00000 -0.00088 -0.00104 1.85091 Z13 4.96575 -0.00000 0.00000 0.00017 0.00009 4.96584 X14 -4.04381 0.00000 0.00000 0.00009 0.00014 -4.04366 Y14 2.68330 -0.00000 0.00000 -0.00043 -0.00047 2.68283 Z14 2.44166 0.00000 0.00000 0.00066 0.00060 2.44226 X15 -4.80298 0.00000 0.00000 0.00060 0.00058 -4.80240 Y15 0.13320 -0.00000 0.00000 -0.00102 -0.00109 0.13211 Z15 4.49197 -0.00000 0.00000 0.00010 -0.00002 4.49195 X16 -1.42989 0.00000 0.00000 -0.00021 -0.00032 -1.43021 Y16 -3.06832 0.00000 0.00000 0.00048 0.00046 -3.06786 Z16 -1.59698 0.00000 0.00000 -0.00091 -0.00111 -1.59808 X17 0.45996 -0.00000 0.00000 -0.00012 -0.00022 0.45974 Y17 -2.72706 0.00000 0.00000 -0.00029 -0.00036 -2.72743 Z17 -1.40441 -0.00000 0.00000 -0.00034 -0.00053 -1.40495 X18 7.23109 0.00168 0.00000 -0.00001 -0.00008 7.23101 Y18 -1.74148 -0.00111 0.00000 -0.00004 -0.00036 -1.74183 Z18 0.74204 0.00023 0.00000 0.00066 0.00048 0.74253 X19 8.16452 -0.00066 0.00000 0.00120 0.00118 8.16569 Y19 -0.17276 -0.00162 0.00000 -0.00142 -0.00178 -0.17455 Z19 1.70541 -0.00094 0.00000 -0.01025 -0.01038 1.69502 X20 7.34482 0.00003 0.00000 0.00193 0.00182 7.34664 Y20 -3.43123 0.00226 0.00000 0.01296 0.01261 -3.41862 Z20 1.94015 -0.00153 0.00000 0.00481 0.00459 1.94474 X21 8.18672 -0.00101 0.00000 -0.00274 -0.00282 8.18390 Y21 -2.17752 0.00055 0.00000 -0.00664 -0.00694 -2.18446 Z21 -1.04051 0.00229 0.00000 0.00949 0.00931 -1.03120 X22 3.32291 -0.00002 0.00000 -0.00013 -0.00022 3.32269 Y22 -2.53626 0.00003 0.00000 -0.00208 -0.00224 -2.53850 Z22 -1.29504 -0.00001 0.00000 0.00099 0.00080 -1.29423 X23 3.47241 0.00005 0.00000 0.00027 0.00027 3.47267 Y23 0.65039 0.00002 0.00000 0.00028 0.00005 0.65044 Z23 1.46023 -0.00000 0.00000 -0.00176 -0.00187 1.45836 X24 1.66255 -0.00000 0.00000 -0.00095 -0.00087 1.66169 Y24 3.87543 0.00000 0.00000 0.00149 0.00143 3.87687 Z24 -3.54393 0.00000 0.00000 -0.00084 -0.00087 -3.54480 X25 0.73085 0.00000 0.00000 -0.00022 -0.00014 0.73071 Y25 3.68348 0.00000 0.00000 0.00044 0.00037 3.68385 Z25 -1.87852 0.00000 0.00000 -0.00056 -0.00060 -1.87911 X26 1.87920 0.00000 0.00000 0.00034 0.00039 1.87959 Y26 2.65112 0.00000 0.00000 -0.00010 -0.00023 2.65088 Z26 -0.67036 -0.00000 0.00000 -0.00151 -0.00157 -0.67193 X27 0.12910 -0.00000 0.00000 -0.00000 0.00015 0.12925 Y27 6.16187 -0.00000 0.00000 -0.00025 -0.00033 6.16153 Z27 -0.77409 -0.00000 0.00000 0.00107 0.00109 -0.77299 X28 -1.14928 0.00000 0.00000 -0.00083 -0.00066 -1.14993 Y28 7.18563 -0.00000 0.00000 0.00021 0.00020 7.18583 Z28 -2.02347 0.00000 0.00000 0.00232 0.00237 -2.02110 X29 -0.81752 0.00000 0.00000 0.00103 0.00117 -0.81636 Y29 5.86148 0.00000 0.00000 -0.00137 -0.00147 5.86001 Z29 1.03043 -0.00000 0.00000 0.00140 0.00143 1.03186 X30 1.82874 -0.00000 0.00000 -0.00001 0.00017 1.82891 Y30 7.28477 0.00000 0.00000 -0.00016 -0.00029 7.28448 Z30 -0.45769 0.00000 0.00000 0.00077 0.00082 -0.45687 Item Value Threshold Converged? Maximum Force 0.002294 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.012609 0.001800 NO RMS Displacement 0.002315 0.001200 NO Predicted change in Energy=-2.714484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512413 -0.840492 -0.107210 2 8 0 -1.728450 0.657086 -1.189696 3 1 0 -0.641244 1.296835 -1.151184 4 1 0 -1.845477 0.287880 -2.068244 5 6 0 -2.955016 -1.263074 -0.066810 6 1 0 -3.259757 -1.591712 -1.059046 7 1 0 -3.045944 -2.104131 0.625852 8 1 0 -3.602909 -0.452663 0.258730 9 6 0 2.362534 -0.612308 0.137350 10 7 0 -0.968470 -0.329184 1.029029 11 1 0 0.036055 -0.135531 0.983787 12 6 0 -1.723572 0.583726 1.866445 13 1 0 -1.051513 0.979460 2.627807 14 1 0 -2.139815 1.419691 1.292387 15 1 0 -2.541321 0.069909 2.377037 16 8 0 -0.756835 -1.623441 -0.845670 17 1 0 0.243285 -1.443291 -0.743466 18 6 0 3.826486 -0.921739 0.392929 19 1 0 4.321099 -0.092366 0.896968 20 1 0 3.887672 -1.809056 1.029114 21 1 0 4.330731 -1.155966 -0.545688 22 8 0 1.758290 -1.343315 -0.684879 23 8 0 1.837659 0.344200 0.771730 24 1 0 0.879326 2.051550 -1.875825 25 7 0 0.386675 1.949407 -0.994384 26 1 0 0.994637 1.402788 -0.355569 27 6 0 0.068394 3.260542 -0.409051 28 1 0 -0.608519 3.802576 -1.069522 29 1 0 -0.431997 3.100984 0.546035 30 1 0 0.967816 3.854779 -0.241763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.860427 0.000000 3 H 2.533177 1.262054 0.000000 4 H 2.286878 0.960132 1.819112 0.000000 5 C 1.503765 2.540148 3.616980 2.764466 0.000000 6 H 2.126860 2.723796 3.899847 2.559597 1.088763 7 H 2.117990 3.557574 4.528468 3.797499 1.093356 8 H 2.157429 2.615928 3.717535 3.008618 1.087432 9 C 3.889356 4.484257 3.785212 4.835529 5.361111 10 N 1.359540 2.544217 2.739406 3.277653 2.453441 11 H 2.021137 2.909596 2.658667 3.610309 3.364759 12 C 2.443011 3.057026 3.284212 3.947678 2.943569 13 H 3.317375 3.890438 3.814423 4.812646 3.989140 14 H 2.731471 2.628978 2.869120 3.558296 3.115958 15 H 2.838832 3.705014 4.190941 4.504690 2.814316 16 O 1.315002 2.502637 2.938488 2.516541 2.359764 17 H 1.962311 2.915209 2.908078 3.019093 3.274060 18 C 5.362889 5.987880 5.221778 6.300136 6.805632 19 H 5.966400 6.443050 5.545237 6.853009 7.432447 20 H 5.602702 6.522715 5.908582 6.845420 6.951369 21 H 5.868059 6.357324 5.577041 6.522914 7.302253 22 O 3.359171 4.051395 3.597999 4.190660 4.754334 23 O 3.660466 4.081939 3.278730 4.651249 5.124081 24 H 4.148773 3.035753 1.845760 3.251477 5.381584 25 N 3.489577 2.486361 1.227620 2.982674 4.727295 26 H 3.373320 2.943984 1.822179 3.498932 4.773883 27 C 4.405512 3.258226 2.215962 3.905450 5.451718 28 H 4.827126 3.341077 2.507284 3.857537 5.672062 29 H 4.138752 3.265914 2.485818 4.092179 5.078012 30 H 5.311799 4.288784 3.155819 4.896265 6.450708 6 7 8 9 10 6 H 0.000000 7 H 1.774027 0.000000 8 H 1.775309 1.781105 0.000000 9 C 5.831016 5.631678 5.968813 0.000000 10 N 3.347242 2.762044 2.747522 3.459890 0.000000 11 H 4.141981 3.674537 3.724022 2.521166 1.024021 12 C 3.956121 3.242270 2.681559 4.595272 1.450810 13 H 5.008009 4.182597 3.764721 4.515730 2.067738 14 H 3.981465 3.699009 2.591294 5.072896 2.121313 15 H 3.883788 2.836855 2.426371 5.434097 2.109564 16 O 2.512201 2.763415 3.269642 3.423329 2.287878 17 H 3.520358 3.623640 4.096212 2.440816 2.418951 18 C 7.264429 6.977292 7.445398 1.517967 4.873125 19 H 7.971412 7.641599 7.957831 2.164102 5.296515 20 H 7.449389 6.951599 7.651281 2.133893 5.076627 21 H 7.620296 7.529068 8.005271 2.153115 5.589708 22 O 5.038104 5.037611 5.515987 1.255206 3.376561 23 O 5.751795 5.464905 5.522494 1.262078 2.897242 24 H 5.574271 6.239858 5.560382 3.653617 4.185740 25 N 5.083323 5.553306 4.822553 3.427423 3.335055 26 H 5.249932 5.439482 4.995748 2.484899 2.961525 27 C 5.919751 6.288867 5.264246 4.534379 4.003660 28 H 6.010617 6.610940 5.370073 5.456638 4.648109 29 H 5.709108 5.825146 4.771335 4.665294 3.505302 30 H 6.942953 7.236825 6.300482 4.695086 4.782223 11 12 13 14 15 11 H 0.000000 12 C 2.095878 0.000000 13 H 2.264689 1.089927 0.000000 14 H 2.692278 1.096193 1.778075 0.000000 15 H 2.937042 1.092440 1.763433 1.777523 0.000000 16 O 2.487863 3.627911 4.350514 3.967944 4.054339 17 H 2.176369 3.845642 4.348760 4.245060 4.447622 18 C 3.915942 5.936398 5.692461 6.472099 6.743071 19 H 4.286141 6.159143 5.745397 6.647262 7.022090 20 H 4.199726 6.157320 5.892979 6.842859 6.832229 21 H 4.671705 6.745332 6.603005 7.202811 7.567707 22 O 2.685010 4.727166 4.925867 5.170977 5.464355 23 O 1.876403 3.733382 3.492262 4.153079 4.672013 24 H 3.697541 4.788964 5.015997 4.421767 5.806425 25 N 2.895352 3.808224 4.016149 3.448633 4.844807 26 H 2.253703 3.605118 3.642317 3.541304 4.663336 27 C 3.670743 3.943903 3.959802 3.340630 4.975243 28 H 4.487788 4.497138 4.672951 3.688038 5.435743 29 H 3.299354 3.122218 3.036189 2.510066 4.121801 30 H 4.277000 4.731586 4.536472 4.235639 5.787694 16 17 18 19 20 16 O 0.000000 17 H 1.021342 0.000000 18 C 4.799307 3.795094 0.000000 19 H 5.582687 4.598325 1.089292 0.000000 20 H 5.012057 4.069076 1.093530 1.775485 0.000000 21 H 5.117797 4.102302 1.090929 1.792371 1.761486 22 O 2.535779 1.519430 2.369985 3.261151 2.772897 23 O 3.635793 2.834250 2.387786 2.524629 2.984177 24 H 4.152565 3.728364 4.761664 4.912287 5.691494 25 N 3.754327 3.404985 4.690460 4.819310 5.520650 26 H 3.530710 2.969034 3.739390 3.856123 4.539046 27 C 4.972417 4.718947 5.679604 5.570743 6.508151 28 H 5.432658 5.324566 6.642830 6.583221 7.490690 29 H 4.935844 4.771715 5.860070 5.736947 6.557546 30 H 5.774947 5.370866 5.602673 5.302940 6.497670 21 22 23 24 25 21 H 0.000000 22 O 2.583007 0.000000 23 O 3.193978 2.230631 0.000000 24 H 4.895877 3.703517 3.292871 0.000000 25 N 5.039866 3.580383 2.793064 1.014927 0.000000 26 H 4.208668 2.869266 1.761277 1.656916 1.037544 27 C 6.139358 4.911957 3.609653 2.066567 1.470711 28 H 7.018385 5.677141 4.618914 2.435139 2.104826 29 H 6.480514 5.105321 3.578008 2.947251 2.090273 30 H 6.042278 5.276493 3.756057 2.435082 2.129461 26 27 28 29 30 26 H 0.000000 27 C 2.076544 0.000000 28 H 2.973016 1.090062 0.000000 29 H 2.394169 1.089971 1.770145 0.000000 30 H 2.454777 1.090900 1.781220 1.774347 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465924 -0.998171 -0.130377 2 8 0 -1.800846 0.559779 -1.090485 3 1 0 -0.758889 1.267858 -1.014796 4 1 0 -1.907362 0.252020 -1.993698 5 6 0 -2.875773 -1.520723 -0.106415 6 1 0 -3.174198 -1.792291 -1.117651 7 1 0 -2.897998 -2.416782 0.519694 8 1 0 -3.571426 -0.784164 0.288625 9 6 0 2.388284 -0.523764 0.086668 10 7 0 -0.938815 -0.539540 1.035882 11 1 0 0.049418 -0.274424 0.994311 12 6 0 -1.739758 0.252266 1.950421 13 1 0 -1.083318 0.633553 2.732500 14 1 0 -2.221139 1.099298 1.447979 15 1 0 -2.512216 -0.354240 2.428840 16 8 0 -0.671632 -1.668282 -0.936158 17 1 0 0.315593 -1.428231 -0.831740 18 6 0 3.873887 -0.750605 0.300558 19 1 0 4.319679 0.069595 0.861895 20 1 0 4.005589 -1.677884 0.865018 21 1 0 4.377000 -0.876801 -0.659171 22 8 0 1.821140 -1.229199 -0.782958 23 8 0 1.810654 0.342831 0.799548 24 1 0 0.694805 2.178717 -1.695928 25 7 0 0.225041 1.975527 -0.819507 26 1 0 0.879200 1.424496 -0.232194 27 6 0 -0.171295 3.212823 -0.130299 28 1 0 -0.894290 3.756221 -0.738766 29 1 0 -0.643663 2.946333 0.815159 30 1 0 0.688571 3.852834 0.072383 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9591696 0.5958274 0.4743350 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.8273838952 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 836.8062642593 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= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000016 -0.000047 -0.000042 Ang= 0.01 deg. 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= 13713132. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2137. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 2096 2056. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2137. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2077 2035. Error on total polarization charges = 0.00565 SCF Done: E(RwB97XD) = -649.903042257 A.U. after 13 cycles NFock= 13 Conv=0.56D-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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.68D+01 1.56D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 3.75D+00 3.67D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 7.35D-02 2.74D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.61D-04 2.62D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.91D-06 1.53D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.45D-08 1.17D-05. 80 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.58D-11 1.24D-06. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.69D-13 7.20D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.80D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 639 with 93 vectors. Isotropic polarizability for W= 0.000000 119.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24864 -19.21513 -19.19047 -19.18986 -14.46891 Alpha occ. eigenvalues -- -14.43363 -10.42522 -10.37597 -10.32448 -10.31008 Alpha occ. eigenvalues -- -10.28132 -10.26231 -1.17481 -1.14124 -1.07202 Alpha occ. eigenvalues -- -1.04761 -1.03101 -1.02065 -0.85234 -0.81280 Alpha occ. eigenvalues -- -0.79741 -0.79311 -0.69530 -0.65462 -0.63522 Alpha occ. eigenvalues -- -0.62313 -0.59515 -0.57817 -0.57447 -0.55739 Alpha occ. eigenvalues -- -0.52910 -0.52388 -0.52189 -0.51745 -0.51183 Alpha occ. eigenvalues -- -0.50631 -0.48602 -0.48310 -0.48074 -0.46817 Alpha occ. eigenvalues -- -0.46611 -0.46296 -0.44382 -0.43230 -0.37072 Alpha occ. eigenvalues -- -0.36439 -0.34630 -0.33872 -0.33053 -0.32452 Alpha virt. eigenvalues -- 0.10234 0.11566 0.11926 0.13390 0.13890 Alpha virt. eigenvalues -- 0.15130 0.16697 0.17155 0.17905 0.18587 Alpha virt. eigenvalues -- 0.19727 0.20694 0.20812 0.21373 0.22064 Alpha virt. eigenvalues -- 0.23209 0.23990 0.24556 0.26298 0.27388 Alpha virt. eigenvalues -- 0.29083 0.30725 0.31463 0.33921 0.35489 Alpha virt. eigenvalues -- 0.36585 0.37739 0.38239 0.39269 0.40324 Alpha virt. eigenvalues -- 0.40734 0.41054 0.41725 0.42117 0.43856 Alpha virt. eigenvalues -- 0.45407 0.46712 0.48010 0.48630 0.51087 Alpha virt. eigenvalues -- 0.51510 0.52363 0.54555 0.55794 0.57088 Alpha virt. eigenvalues -- 0.58389 0.59660 0.60809 0.62370 0.62681 Alpha virt. eigenvalues -- 0.63431 0.64823 0.65565 0.66320 0.67170 Alpha virt. eigenvalues -- 0.67287 0.67712 0.67786 0.68498 0.69395 Alpha virt. eigenvalues -- 0.69823 0.71162 0.72203 0.75311 0.75839 Alpha virt. eigenvalues -- 0.77658 0.78243 0.80079 0.83634 0.84654 Alpha virt. eigenvalues -- 0.86713 0.87472 0.87844 0.89851 0.93248 Alpha virt. eigenvalues -- 0.93943 0.94605 0.97064 1.00861 1.02247 Alpha virt. eigenvalues -- 1.04401 1.06909 1.07978 1.11324 1.12321 Alpha virt. eigenvalues -- 1.13490 1.15556 1.17431 1.21386 1.22614 Alpha virt. eigenvalues -- 1.23431 1.24859 1.27284 1.28117 1.31783 Alpha virt. eigenvalues -- 1.32656 1.33688 1.39310 1.39639 1.43437 Alpha virt. eigenvalues -- 1.44829 1.45981 1.48161 1.50054 1.51019 Alpha virt. eigenvalues -- 1.51326 1.52249 1.52856 1.53852 1.54831 Alpha virt. eigenvalues -- 1.55838 1.56780 1.57757 1.58378 1.59379 Alpha virt. eigenvalues -- 1.59525 1.60092 1.61390 1.61585 1.62901 Alpha virt. eigenvalues -- 1.63721 1.65233 1.66220 1.66574 1.67328 Alpha virt. eigenvalues -- 1.69376 1.71675 1.73313 1.74321 1.76346 Alpha virt. eigenvalues -- 1.77823 1.79539 1.81948 1.81996 1.84898 Alpha virt. eigenvalues -- 1.87004 1.87708 1.89482 1.90587 1.92424 Alpha virt. eigenvalues -- 1.93008 1.93463 1.94848 1.96294 1.98150 Alpha virt. eigenvalues -- 2.00929 2.01498 2.01870 2.05606 2.08483 Alpha virt. eigenvalues -- 2.09666 2.13361 2.14612 2.15954 2.17933 Alpha virt. eigenvalues -- 2.19503 2.21902 2.22810 2.23880 2.25743 Alpha virt. eigenvalues -- 2.27282 2.30406 2.34042 2.38793 2.40589 Alpha virt. eigenvalues -- 2.42325 2.44581 2.45650 2.47407 2.47980 Alpha virt. eigenvalues -- 2.49216 2.49923 2.51270 2.53472 2.53807 Alpha virt. eigenvalues -- 2.55004 2.55347 2.55662 2.57009 2.58667 Alpha virt. eigenvalues -- 2.60314 2.61991 2.63506 2.63757 2.64586 Alpha virt. eigenvalues -- 2.65092 2.66349 2.67787 2.68792 2.71574 Alpha virt. eigenvalues -- 2.73317 2.73861 2.76636 2.79428 2.79890 Alpha virt. eigenvalues -- 2.82420 2.84521 2.85382 2.88384 2.90474 Alpha virt. eigenvalues -- 2.92151 2.96572 2.96954 2.99999 3.01710 Alpha virt. eigenvalues -- 3.02982 3.04318 3.07418 3.10884 3.14958 Alpha virt. eigenvalues -- 3.16270 3.16907 3.19405 3.22173 3.24658 Alpha virt. eigenvalues -- 3.26830 3.27405 3.29541 3.35243 3.39563 Alpha virt. eigenvalues -- 3.40019 3.42584 3.46117 3.46959 3.49386 Alpha virt. eigenvalues -- 3.57368 3.62690 3.65784 3.73262 3.74597 Alpha virt. eigenvalues -- 3.84233 3.87338 3.88377 3.88515 3.89162 Alpha virt. eigenvalues -- 3.89378 3.91539 3.95669 3.96191 3.99276 Alpha virt. eigenvalues -- 4.02914 4.10714 4.15216 4.24657 4.28711 Alpha virt. eigenvalues -- 4.64259 4.81143 4.91025 4.95748 4.98323 Alpha virt. eigenvalues -- 5.02750 5.05576 5.11927 5.14979 5.19050 Alpha virt. eigenvalues -- 5.25785 5.45739 5.49912 5.68663 5.77877 Alpha virt. eigenvalues -- 5.93949 5.99819 23.84969 23.93402 23.99707 Alpha virt. eigenvalues -- 24.02913 24.06616 24.07058 35.66913 35.73579 Alpha virt. eigenvalues -- 50.05538 50.08506 50.11628 50.16460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.706598 0.089789 -0.008814 -0.011241 0.342350 -0.023633 2 O 0.089789 8.276121 0.170051 0.295437 -0.039359 0.000106 3 H -0.008814 0.170051 0.349440 -0.013344 0.002767 -0.000228 4 H -0.011241 0.295437 -0.013344 0.442878 -0.002425 0.001115 5 C 0.342350 -0.039359 0.002767 -0.002425 4.916413 0.394945 6 H -0.023633 0.000106 -0.000228 0.001115 0.394945 0.519211 7 H -0.040745 0.004808 -0.000330 -0.000199 0.395620 -0.016021 8 H -0.022566 0.001669 -0.000083 -0.000181 0.398056 -0.019886 9 C 0.004240 -0.000343 0.000882 -0.000027 0.000081 -0.000003 10 N 0.384393 -0.053113 0.000734 0.004364 -0.072550 0.005533 11 H -0.031600 0.003532 0.000426 -0.000408 0.004078 -0.000123 12 C -0.057457 -0.003954 -0.000477 0.000104 -0.005337 0.000107 13 H 0.006069 -0.000096 -0.000105 0.000025 0.000086 0.000006 14 H -0.013024 0.015227 -0.001957 -0.000653 -0.003528 0.000189 15 H -0.005820 -0.000764 0.000132 0.000008 0.003964 -0.000048 16 O 0.384102 -0.050528 0.004674 0.007431 -0.057782 0.003286 17 H -0.035158 0.005395 0.000736 0.000079 0.002342 0.000197 18 C 0.000100 -0.000002 0.000040 -0.000000 0.000001 0.000000 19 H -0.000009 0.000000 -0.000010 0.000000 -0.000000 -0.000000 20 H 0.000001 0.000000 -0.000001 0.000000 0.000000 -0.000000 21 H -0.000012 0.000000 0.000001 -0.000000 -0.000000 -0.000000 22 O 0.002504 -0.000082 0.000586 -0.000050 0.000020 0.000012 23 O 0.001129 -0.000026 -0.000452 -0.000017 0.000003 0.000004 24 H -0.000043 0.002789 -0.007113 -0.000209 -0.000007 -0.000000 25 N 0.001120 -0.113719 0.192896 0.007789 0.000041 0.000028 26 H 0.002105 0.001200 -0.010314 0.000170 0.000023 -0.000005 27 C 0.000041 0.006434 -0.022186 -0.000403 -0.000010 -0.000001 28 H 0.000014 0.001981 -0.004446 0.000131 0.000004 -0.000001 29 H 0.000173 0.000175 -0.003270 -0.000018 -0.000006 -0.000001 30 H -0.000022 -0.000200 0.003485 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040745 -0.022566 0.004240 0.384393 -0.031600 -0.057457 2 O 0.004808 0.001669 -0.000343 -0.053113 0.003532 -0.003954 3 H -0.000330 -0.000083 0.000882 0.000734 0.000426 -0.000477 4 H -0.000199 -0.000181 -0.000027 0.004364 -0.000408 0.000104 5 C 0.395620 0.398056 0.000081 -0.072550 0.004078 -0.005337 6 H -0.016021 -0.019886 -0.000003 0.005533 -0.000123 0.000107 7 H 0.530547 -0.021038 -0.000002 0.002341 0.000020 -0.000798 8 H -0.021038 0.524019 0.000001 -0.003249 -0.000266 0.001685 9 C -0.000002 0.000001 4.537968 -0.001310 -0.008365 0.000377 10 N 0.002341 -0.003249 -0.001310 6.663286 0.342700 0.296669 11 H 0.000020 -0.000266 -0.008365 0.342700 0.420712 -0.032553 12 C -0.000798 0.001685 0.000377 0.296669 -0.032553 4.812520 13 H -0.000079 0.000491 0.000010 -0.020108 -0.011013 0.405791 14 H 0.000669 -0.000296 0.000015 -0.045897 0.003596 0.405015 15 H -0.000256 -0.001892 -0.000013 -0.035421 0.002866 0.413498 16 O 0.000667 0.003520 0.001664 -0.059117 -0.002918 0.003032 17 H -0.000281 -0.000173 -0.015310 0.000390 0.004933 -0.000438 18 C -0.000000 0.000000 0.326687 -0.000305 0.002629 0.000003 19 H -0.000000 -0.000000 -0.033700 0.000025 -0.000074 -0.000001 20 H 0.000000 -0.000000 -0.023190 0.000053 -0.000540 0.000001 21 H -0.000000 -0.000000 -0.030819 0.000006 -0.000009 -0.000000 22 O 0.000009 0.000011 0.487061 0.000385 -0.002056 0.000043 23 O -0.000001 0.000002 0.456513 -0.027891 0.066911 -0.000386 24 H -0.000001 -0.000001 0.000594 -0.000010 0.000139 0.000008 25 N 0.000035 0.000004 0.001184 -0.000248 -0.000116 0.000328 26 H -0.000005 -0.000001 -0.012267 0.001758 -0.002421 -0.000403 27 C -0.000001 0.000018 0.000253 -0.000390 -0.000284 -0.000526 28 H -0.000001 0.000009 -0.000024 0.000073 -0.000064 -0.000073 29 H -0.000002 -0.000023 -0.000011 0.000443 0.000098 0.001243 30 H 0.000000 0.000001 0.000059 -0.000008 -0.000048 0.000017 13 14 15 16 17 18 1 C 0.006069 -0.013024 -0.005820 0.384102 -0.035158 0.000100 2 O -0.000096 0.015227 -0.000764 -0.050528 0.005395 -0.000002 3 H -0.000105 -0.001957 0.000132 0.004674 0.000736 0.000040 4 H 0.000025 -0.000653 0.000008 0.007431 0.000079 -0.000000 5 C 0.000086 -0.003528 0.003964 -0.057782 0.002342 0.000001 6 H 0.000006 0.000189 -0.000048 0.003286 0.000197 0.000000 7 H -0.000079 0.000669 -0.000256 0.000667 -0.000281 -0.000000 8 H 0.000491 -0.000296 -0.001892 0.003520 -0.000173 0.000000 9 C 0.000010 0.000015 -0.000013 0.001664 -0.015310 0.326687 10 N -0.020108 -0.045897 -0.035421 -0.059117 0.000390 -0.000305 11 H -0.011013 0.003596 0.002866 -0.002918 0.004933 0.002629 12 C 0.405791 0.405015 0.413498 0.003032 -0.000438 0.000003 13 H 0.525714 -0.026884 -0.021269 -0.000175 0.000009 0.000003 14 H -0.026884 0.579970 -0.039780 0.000121 0.000059 -0.000002 15 H -0.021269 -0.039780 0.545459 0.000001 -0.000057 -0.000001 16 O -0.000175 0.000121 0.000001 7.877353 0.297542 -0.000145 17 H 0.000009 0.000059 -0.000057 0.297542 0.334782 0.002316 18 C 0.000003 -0.000002 -0.000001 -0.000145 0.002316 5.008892 19 H -0.000000 0.000000 0.000000 0.000010 -0.000192 0.382298 20 H -0.000002 0.000000 0.000000 0.000014 -0.000090 0.391073 21 H -0.000000 -0.000000 0.000000 0.000013 0.000007 0.389501 22 O 0.000015 -0.000011 -0.000001 -0.045466 0.104551 -0.090783 23 O 0.001168 -0.000170 -0.000083 -0.000143 0.001375 -0.085193 24 H 0.000001 -0.000037 0.000000 -0.000080 0.000134 0.000027 25 N 0.000003 0.000589 0.000001 -0.000475 -0.000184 -0.000323 26 H 0.000098 -0.000713 0.000068 -0.000418 0.001096 0.001429 27 C 0.000056 0.000874 0.000031 0.000012 -0.000036 0.000020 28 H 0.000006 0.000027 -0.000002 0.000006 -0.000012 -0.000001 29 H 0.000494 -0.000704 0.000124 -0.000013 0.000025 0.000007 30 H -0.000012 0.000160 -0.000003 0.000001 -0.000010 -0.000011 19 20 21 22 23 24 1 C -0.000009 0.000001 -0.000012 0.002504 0.001129 -0.000043 2 O 0.000000 0.000000 0.000000 -0.000082 -0.000026 0.002789 3 H -0.000010 -0.000001 0.000001 0.000586 -0.000452 -0.007113 4 H 0.000000 0.000000 -0.000000 -0.000050 -0.000017 -0.000209 5 C -0.000000 0.000000 -0.000000 0.000020 0.000003 -0.000007 6 H -0.000000 -0.000000 -0.000000 0.000012 0.000004 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000011 0.000002 -0.000001 9 C -0.033700 -0.023190 -0.030819 0.487061 0.456513 0.000594 10 N 0.000025 0.000053 0.000006 0.000385 -0.027891 -0.000010 11 H -0.000074 -0.000540 -0.000009 -0.002056 0.066911 0.000139 12 C -0.000001 0.000001 -0.000000 0.000043 -0.000386 0.000008 13 H -0.000000 -0.000002 -0.000000 0.000015 0.001168 0.000001 14 H 0.000000 0.000000 -0.000000 -0.000011 -0.000170 -0.000037 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000083 0.000000 16 O 0.000010 0.000014 0.000013 -0.045466 -0.000143 -0.000080 17 H -0.000192 -0.000090 0.000007 0.104551 0.001375 0.000134 18 C 0.382298 0.391073 0.389501 -0.090783 -0.085193 0.000027 19 H 0.551603 -0.018142 -0.020634 0.004929 0.011204 -0.000021 20 H -0.018142 0.529248 -0.018708 0.001650 0.000854 -0.000001 21 H -0.020634 -0.018708 0.541568 0.006970 0.002885 0.000003 22 O 0.004929 0.001650 0.006970 8.136461 -0.098101 0.000310 23 O 0.011204 0.000854 0.002885 -0.098101 8.170773 -0.000034 24 H -0.000021 -0.000001 0.000003 0.000310 -0.000034 0.437139 25 N 0.000000 -0.000005 0.000079 0.001059 -0.035508 0.360814 26 H 0.000155 0.000105 -0.000587 0.000903 0.071179 -0.018386 27 C -0.000002 -0.000000 -0.000002 0.000014 0.001092 -0.029148 28 H 0.000000 -0.000000 0.000000 -0.000002 -0.000055 -0.004841 29 H -0.000002 -0.000000 -0.000000 -0.000006 0.000560 0.006785 30 H 0.000013 0.000000 -0.000000 -0.000003 0.000287 -0.005259 25 26 27 28 29 30 1 C 0.001120 0.002105 0.000041 0.000014 0.000173 -0.000022 2 O -0.113719 0.001200 0.006434 0.001981 0.000175 -0.000200 3 H 0.192896 -0.010314 -0.022186 -0.004446 -0.003270 0.003485 4 H 0.007789 0.000170 -0.000403 0.000131 -0.000018 -0.000000 5 C 0.000041 0.000023 -0.000010 0.000004 -0.000006 0.000000 6 H 0.000028 -0.000005 -0.000001 -0.000001 -0.000001 0.000000 7 H 0.000035 -0.000005 -0.000001 -0.000001 -0.000002 0.000000 8 H 0.000004 -0.000001 0.000018 0.000009 -0.000023 0.000001 9 C 0.001184 -0.012267 0.000253 -0.000024 -0.000011 0.000059 10 N -0.000248 0.001758 -0.000390 0.000073 0.000443 -0.000008 11 H -0.000116 -0.002421 -0.000284 -0.000064 0.000098 -0.000048 12 C 0.000328 -0.000403 -0.000526 -0.000073 0.001243 0.000017 13 H 0.000003 0.000098 0.000056 0.000006 0.000494 -0.000012 14 H 0.000589 -0.000713 0.000874 0.000027 -0.000704 0.000160 15 H 0.000001 0.000068 0.000031 -0.000002 0.000124 -0.000003 16 O -0.000475 -0.000418 0.000012 0.000006 -0.000013 0.000001 17 H -0.000184 0.001096 -0.000036 -0.000012 0.000025 -0.000010 18 C -0.000323 0.001429 0.000020 -0.000001 0.000007 -0.000011 19 H 0.000000 0.000155 -0.000002 0.000000 -0.000002 0.000013 20 H -0.000005 0.000105 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000079 -0.000587 -0.000002 0.000000 -0.000000 -0.000000 22 O 0.001059 0.000903 0.000014 -0.000002 -0.000006 -0.000003 23 O -0.035508 0.071179 0.001092 -0.000055 0.000560 0.000287 24 H 0.360814 -0.018386 -0.029148 -0.004841 0.006785 -0.005259 25 N 6.564424 0.316306 0.267256 -0.027652 -0.030292 -0.024575 26 H 0.316306 0.410140 -0.032066 0.006781 -0.005479 -0.006102 27 C 0.267256 -0.032066 4.811476 0.410117 0.408765 0.411757 28 H -0.027652 0.006781 0.410117 0.522765 -0.022926 -0.025109 29 H -0.030292 -0.005479 0.408765 -0.022926 0.519225 -0.025025 30 H -0.024575 -0.006102 0.411757 -0.025109 -0.025025 0.526294 Mulliken charges: 1 1 C 0.325415 2 O -0.612529 3 H 0.346281 4 H 0.269644 5 C -0.279792 6 H 0.135214 7 H 0.145043 8 H 0.140169 9 C 0.307796 10 N -0.383537 11 H 0.240218 12 C -0.238040 13 H 0.139698 14 H 0.127146 15 H 0.139255 16 O -0.366189 17 H 0.295973 18 C -0.328261 19 H 0.122549 20 H 0.137678 21 H 0.129739 22 O -0.510934 23 O -0.537878 24 H 0.256447 25 N -0.480859 26 H 0.275653 27 C -0.233161 28 H 0.143293 29 H 0.149659 30 H 0.144312 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.325415 2 O -0.342885 5 C 0.140633 9 C 0.307796 10 N -0.143319 12 C 0.168059 16 O -0.070216 18 C 0.061704 22 O -0.510934 23 O -0.537878 25 N 0.397521 27 C 0.204104 APT charges: 1 1 C 1.723211 2 O -1.259109 3 H 0.807929 4 H 0.244747 5 C -0.075451 6 H 0.026127 7 H 0.002497 8 H 0.025913 9 C 1.407666 10 N -0.952862 11 H 0.387368 12 C 0.373718 13 H 0.013738 14 H -0.035453 15 H -0.024553 16 O -1.132834 17 H 0.762879 18 C -0.097876 19 H -0.004465 20 H 0.008447 21 H 0.005374 22 O -1.163149 23 O -1.224300 24 H 0.182724 25 N -0.725534 26 H 0.423914 27 C 0.300201 28 H -0.000493 29 H 0.016187 30 H -0.016560 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723211 2 O -1.014363 5 C -0.020914 9 C 1.407666 10 N -0.565494 12 C 0.327451 16 O -0.369955 18 C -0.088519 22 O -1.163149 23 O -1.224300 25 N 0.689033 27 C 0.299335 Electronic spatial extent (au): = 2688.4455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8341 Y= 5.1202 Z= -0.5126 Tot= 5.8747 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.3702 YY= -68.5775 ZZ= -70.9174 XY= 4.5135 XZ= -2.2667 YZ= -7.0559 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4151 YY= 2.3775 ZZ= 0.0376 XY= 4.5135 XZ= -2.2667 YZ= -7.0559 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3750 YYY= 44.2792 ZZZ= -18.9294 XYY= -2.0097 XXY= -10.5603 XXZ= -0.8717 XZZ= -13.5183 YZZ= 12.6924 YYZ= -3.5546 XYZ= -10.8221 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1885.6362 YYYY= -964.9543 ZZZZ= -431.2568 XXXY= 20.9192 XXXZ= 1.5278 YYYX= 10.4618 YYYZ= -36.6232 ZZZX= 12.6955 ZZZY= -13.8872 XXYY= -490.3510 XXZZ= -386.8486 YYZZ= -247.8718 XXYZ= -12.7689 YYXZ= 2.8854 ZZXY= 4.2400 N-N= 8.368062642593D+02 E-N=-3.197967343431D+03 KE= 6.476728335842D+02 Exact polarizability: 129.588 1.540 116.898 1.728 4.954 110.751 Approx polarizability: 110.398 -0.306 108.646 2.354 7.809 109.893 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000149 -0.000000015 -0.000001277 2 8 0.000000967 0.000000270 -0.000001370 3 1 0.000000419 0.000000308 -0.000000343 4 1 0.000000558 0.000000253 -0.000000498 5 6 0.000000129 0.000000004 -0.000002527 6 1 0.000000357 0.000000116 -0.000001196 7 1 -0.000000195 -0.000000067 -0.000001176 8 1 -0.000000031 0.000000003 -0.000001171 9 6 -0.000000093 -0.000000233 0.000001653 10 7 -0.000000771 -0.000000339 -0.000000923 11 1 -0.000000373 -0.000000199 0.000000043 12 6 -0.000001368 -0.000000547 -0.000001138 13 1 -0.000000797 -0.000000319 -0.000000238 14 1 -0.000000367 -0.000000152 -0.000000478 15 1 -0.000000701 -0.000000348 -0.000000826 16 8 0.000000878 0.000000260 -0.000001175 17 1 0.000000100 0.000000083 -0.000000093 18 6 -0.000020755 0.000016662 -0.000000924 19 1 0.000006664 0.000009785 -0.000003748 20 1 0.000002630 -0.000010593 0.000025971 21 1 0.000010368 -0.000015551 -0.000015014 22 8 0.000000914 0.000000588 0.000001449 23 8 -0.000000476 -0.000000505 0.000001251 24 1 0.000000395 0.000000270 0.000000598 25 7 0.000000676 0.000000373 0.000000846 26 1 0.000000100 0.000000066 0.000000302 27 6 0.000000160 -0.000000068 0.000000820 28 1 0.000000390 -0.000000015 0.000000427 29 1 0.000000020 -0.000000116 0.000000057 30 1 0.000000052 0.000000026 0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025971 RMS 0.000005022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07315 -0.00003 0.00016 0.00026 0.00057 Eigenvalues --- 0.00083 0.00098 0.00135 0.00159 0.00208 Eigenvalues --- 0.00241 0.00290 0.00426 0.00582 0.00780 Eigenvalues --- 0.00860 0.01142 0.01368 0.01437 0.01742 Eigenvalues --- 0.02354 0.02887 0.03169 0.03399 0.03843 Eigenvalues --- 0.04295 0.04486 0.04754 0.04928 0.05279 Eigenvalues --- 0.05684 0.06477 0.07141 0.07844 0.08153 Eigenvalues --- 0.08295 0.08878 0.09540 0.09561 0.09805 Eigenvalues --- 0.09960 0.10202 0.10413 0.10647 0.11406 Eigenvalues --- 0.11911 0.12702 0.13461 0.14573 0.15367 Eigenvalues --- 0.15759 0.17338 0.17668 0.19276 0.21488 Eigenvalues --- 0.23131 0.23753 0.24300 0.29013 0.32677 Eigenvalues --- 0.39758 0.40741 0.44284 0.53192 0.62348 Eigenvalues --- 0.64753 0.65608 0.72732 0.76922 0.78208 Eigenvalues --- 0.81196 0.83166 0.83986 0.85660 0.86218 Eigenvalues --- 0.87074 0.89785 0.94247 1.05883 1.07651 Eigenvalues --- 1.10022 1.11269 1.16559 1.37561 Eigenvectors required to have negative eigenvalues: X3 Y2 Y1 Y3 Z1 1 0.59316 -0.40882 0.33690 0.30406 -0.29162 Z2 Z3 Y4 Z4 X17 1 0.22914 0.14293 -0.13274 0.10674 -0.09528 RFO step: Lambda0=1.342467804D-13 Lambda=-3.66019456D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.165 B after Tr= 0.000214 0.000168 -0.001956 Rot= 1.000000 -0.000376 -0.000068 -0.000016 Ang= -0.04 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.85805 0.00000 0.00000 0.00110 0.00134 -2.85671 Y1 -1.58830 -0.00000 0.00000 0.00033 0.00056 -1.58774 Z1 -0.20260 -0.00000 0.00000 -0.00403 -0.00680 -0.20939 X2 -3.26630 0.00000 0.00000 -0.00139 -0.00152 -3.26782 Y2 1.24171 0.00000 0.00000 0.00394 0.00569 1.24741 Z2 -2.24820 -0.00000 0.00000 0.00078 0.00021 -2.24799 X3 -1.21177 0.00000 0.00000 -0.00195 -0.00211 -1.21389 Y3 2.45066 0.00000 0.00000 0.00494 0.00670 2.45736 Z3 -2.17542 -0.00000 0.00000 0.00146 0.00152 -2.17390 X4 -3.48745 0.00000 0.00000 -0.00202 -0.00235 -3.48980 Y4 0.54402 0.00000 0.00000 0.00657 0.00957 0.55359 Z4 -3.90841 -0.00000 0.00000 -0.00024 -0.00131 -3.90972 X5 -5.58417 0.00000 0.00000 0.00134 0.00161 -5.58256 Y5 -2.38686 0.00000 0.00000 -0.00042 -0.00033 -2.38720 Z5 -0.12625 -0.00000 0.00000 -0.00357 -0.00657 -0.13282 X6 -6.16005 0.00000 0.00000 0.00034 0.00038 -6.15967 Y6 -3.00790 0.00000 0.00000 0.00245 0.00393 -3.00397 Z6 -2.00131 -0.00000 0.00000 -0.00420 -0.00759 -2.00890 X7 -5.75600 -0.00000 0.00000 0.00253 0.00303 -5.75297 Y7 -3.97623 -0.00000 0.00000 -0.00258 -0.00348 -3.97971 Z7 1.18269 -0.00000 0.00000 -0.00602 -0.01020 1.17249 X8 -6.80851 -0.00000 0.00000 0.00136 0.00166 -6.80685 Y8 -0.85541 0.00000 0.00000 -0.00169 -0.00212 -0.85752 Z8 0.48893 -0.00000 0.00000 -0.00037 -0.00205 0.48688 X9 4.46454 -0.00000 0.00000 0.00125 0.00154 4.46608 Y9 -1.15710 -0.00000 0.00000 -0.00030 -0.00018 -1.15727 Z9 0.25955 0.00000 0.00000 -0.00849 -0.01192 0.24764 X10 -1.83014 -0.00000 0.00000 0.00241 0.00290 -1.82724 Y10 -0.62207 -0.00000 0.00000 -0.00296 -0.00431 -0.62638 Z10 1.94458 -0.00000 0.00000 -0.00325 -0.00543 1.93915 X11 0.06813 -0.00000 0.00000 0.00224 0.00271 0.07085 Y11 -0.25612 -0.00000 0.00000 -0.00187 -0.00309 -0.25921 Z11 1.85909 0.00000 0.00000 -0.00413 -0.00629 1.85280 X12 -3.25708 -0.00000 0.00000 0.00266 0.00331 -3.25377 Y12 1.10308 -0.00000 0.00000 -0.00683 -0.00943 1.09366 Z12 3.52707 -0.00000 0.00000 0.00118 0.00049 3.52756 X13 -1.98707 -0.00000 0.00000 0.00338 0.00421 -1.98286 Y13 1.85091 -0.00000 0.00000 -0.00869 -0.01233 1.83858 Z13 4.96584 -0.00000 0.00000 0.00151 0.00121 4.96704 X14 -4.04366 -0.00000 0.00000 0.00071 0.00117 -4.04249 Y14 2.68283 -0.00000 0.00000 -0.00530 -0.00711 2.67572 Z14 2.44226 -0.00000 0.00000 0.00482 0.00542 2.44768 X15 -4.80240 -0.00000 0.00000 0.00409 0.00491 -4.79749 Y15 0.13211 -0.00000 0.00000 -0.00962 -0.01299 0.11912 Z15 4.49195 -0.00000 0.00000 0.00068 -0.00054 4.49141 X16 -1.43021 0.00000 0.00000 0.00043 0.00052 -1.42969 Y16 -3.06786 0.00000 0.00000 0.00317 0.00450 -3.06336 Z16 -1.59808 -0.00000 0.00000 -0.00770 -0.01177 -1.60986 X17 0.45974 0.00000 0.00000 0.00057 0.00068 0.46042 Y17 -2.72743 0.00000 0.00000 0.00205 0.00330 -2.72413 Z17 -1.40495 -0.00000 0.00000 -0.00739 -0.01146 -1.41641 X18 7.23101 -0.00002 0.00000 -0.00115 -0.00078 7.23023 Y18 -1.74183 0.00002 0.00000 -0.00216 -0.00232 -1.74415 Z18 0.74253 -0.00000 0.00000 0.00203 -0.00221 0.74032 X19 8.16569 0.00001 0.00000 0.03226 0.03269 8.19838 Y19 -0.17455 0.00001 0.00000 0.06290 0.06216 -0.11238 Z19 1.69502 -0.00000 0.00000 -0.13699 -0.14014 1.55489 X20 7.34664 0.00000 0.00000 -0.01592 -0.01532 7.33132 Y20 -3.41862 -0.00001 0.00000 0.10323 0.10206 -3.31656 Z20 1.94474 0.00003 0.00000 0.15142 0.14597 2.09072 X21 8.18390 0.00001 0.00000 -0.02643 -0.02627 8.15762 Y21 -2.18446 -0.00002 0.00000 -0.17016 -0.16897 -2.35343 Z21 -1.03120 -0.00002 0.00000 0.03132 0.02649 -1.00471 X22 3.32269 0.00000 0.00000 0.00095 0.00107 3.32375 Y22 -2.53850 0.00000 0.00000 -0.00062 0.00064 -2.53786 Z22 -1.29423 0.00000 0.00000 -0.00755 -0.01187 -1.30610 X23 3.47267 -0.00000 0.00000 0.00098 0.00137 3.47404 Y23 0.65044 -0.00000 0.00000 -0.00076 -0.00157 0.64887 Z23 1.45836 0.00000 0.00000 -0.00735 -0.00929 1.44907 X24 1.66169 0.00000 0.00000 -0.00467 -0.00506 1.65663 Y24 3.87687 0.00000 0.00000 0.01080 0.01369 3.89056 Z24 -3.54480 0.00000 0.00000 0.00171 0.00245 -3.54234 X25 0.73071 0.00000 0.00000 -0.00230 -0.00246 0.72825 Y25 3.68385 0.00000 0.00000 0.00521 0.00681 3.69066 Z25 -1.87911 0.00000 0.00000 0.00238 0.00310 -1.87601 X26 1.87959 0.00000 0.00000 -0.00007 -0.00004 1.87956 Y26 2.65088 0.00000 0.00000 0.00231 0.00304 2.65393 Z26 -0.67193 0.00000 0.00000 -0.00207 -0.00228 -0.67421 X27 0.12925 0.00000 0.00000 -0.00226 -0.00235 0.12690 Y27 6.16153 -0.00000 0.00000 0.00154 0.00228 6.16381 Z27 -0.77299 0.00000 0.00000 0.01059 0.01326 -0.75973 X28 -1.14993 0.00000 0.00000 -0.00481 -0.00510 -1.15503 Y28 7.18583 -0.00000 0.00000 0.00444 0.00608 7.19191 Z28 -2.02110 0.00000 0.00000 0.01559 0.01920 -2.00190 X29 -0.81636 0.00000 0.00000 0.00067 0.00084 -0.81552 Y29 5.86001 -0.00000 0.00000 -0.00442 -0.00507 5.85495 Z29 1.03186 0.00000 0.00000 0.01113 0.01370 1.04555 X30 1.82891 0.00000 0.00000 -0.00251 -0.00259 1.82631 Y30 7.28448 0.00000 0.00000 0.00170 0.00226 7.28674 Z30 -0.45687 0.00000 0.00000 0.01139 0.01468 -0.44219 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.168967 0.001800 NO RMS Displacement 0.031564 0.001200 NO Predicted change in Energy=-7.136883D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511705 -0.840197 -0.110807 2 8 0 -1.729255 0.660099 -1.189586 3 1 0 -0.642361 1.300381 -1.150381 4 1 0 -1.846721 0.292945 -2.068935 5 6 0 -2.954162 -1.263250 -0.070284 6 1 0 -3.259558 -1.589634 -1.063063 7 1 0 -3.044338 -2.105974 0.620457 8 1 0 -3.602029 -0.453783 0.257643 9 6 0 2.363346 -0.612403 0.131044 10 7 0 -0.966933 -0.331464 1.026153 11 1 0 0.037490 -0.137168 0.980459 12 6 0 -1.721820 0.578738 1.866706 13 1 0 -1.049286 0.972937 2.628446 14 1 0 -2.139195 1.415929 1.295257 15 1 0 -2.538725 0.063035 2.376754 16 8 0 -0.756558 -1.621059 -0.851901 17 1 0 0.243646 -1.441546 -0.749532 18 6 0 3.826075 -0.922964 0.391759 19 1 0 4.338398 -0.059470 0.822810 20 1 0 3.879568 -1.755047 1.106360 21 1 0 4.316827 -1.245379 -0.531669 22 8 0 1.758854 -1.342976 -0.691159 23 8 0 1.838383 0.343367 0.766815 24 1 0 0.876649 2.058794 -1.874526 25 7 0 0.385373 1.953012 -0.992742 26 1 0 0.994618 1.404398 -0.356776 27 6 0 0.067152 3.261748 -0.402033 28 1 0 -0.611218 3.805794 -1.059361 29 1 0 -0.431553 3.098304 0.553283 30 1 0 0.966443 3.855975 -0.233996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.860640 0.000000 3 H 2.533486 1.262077 0.000000 4 H 2.287031 0.960132 1.819108 0.000000 5 C 1.503761 2.540178 3.617076 2.764557 0.000000 6 H 2.126838 2.723808 3.899940 2.559685 1.088763 7 H 2.117995 3.557648 4.528644 3.797621 1.093361 8 H 2.157435 2.615815 3.717426 3.008600 1.087431 9 C 3.889268 4.484720 3.786168 4.835724 5.360973 10 N 1.359509 2.544373 2.739629 3.277725 2.453462 11 H 2.021167 2.909660 2.658801 3.610270 3.364833 12 C 2.442966 3.057384 3.284633 3.947980 2.943385 13 H 3.317347 3.890707 3.814753 4.812866 3.989014 14 H 2.731459 2.629406 2.869671 3.558711 3.115586 15 H 2.838760 3.705470 4.191408 4.505094 2.814181 16 O 1.314995 2.502769 2.938868 2.516553 2.359748 17 H 1.962357 2.915973 2.909270 3.019754 3.274010 18 C 5.362025 5.989026 5.223828 6.301909 6.804475 19 H 5.975356 6.433034 5.527263 6.836818 7.445007 20 H 5.602166 6.524048 5.905621 6.860551 6.951706 21 H 5.857737 6.373289 5.608675 6.535973 7.285634 22 O 3.359486 4.053102 3.600562 4.192215 4.754404 23 O 3.659800 4.081160 3.278049 4.650163 5.123518 24 H 4.149589 3.035824 1.845797 3.251578 5.382042 25 N 3.489804 2.486368 1.227605 2.982660 4.727343 26 H 3.373479 2.943984 1.822177 3.498575 4.774022 27 C 4.404947 3.258205 2.215941 3.905799 5.451055 28 H 4.826580 3.341013 2.507259 3.858214 5.671232 29 H 4.137575 3.265956 2.485847 4.092525 5.076962 30 H 5.311349 4.288772 3.155799 4.896537 6.450148 6 7 8 9 10 6 H 0.000000 7 H 1.774026 0.000000 8 H 1.775306 1.781120 0.000000 9 C 5.830774 5.631459 5.968826 0.000000 10 N 3.347229 2.762080 2.747598 3.459900 0.000000 11 H 4.142000 3.674706 3.724085 2.521301 1.024064 12 C 3.956011 3.241892 2.681485 4.595642 1.450810 13 H 5.007925 4.182337 3.764669 4.516235 2.067749 14 H 3.981244 3.698438 2.590820 5.073697 2.121320 15 H 3.883717 2.836340 2.426591 5.434126 2.109569 16 O 2.512088 2.763497 3.269606 3.423065 2.287881 17 H 3.520323 3.623421 4.096254 2.440496 2.418851 18 C 7.264100 6.975270 7.444114 1.517892 4.870858 19 H 7.976644 7.663806 7.970274 2.164510 5.316189 20 H 7.463302 6.949801 7.641197 2.134433 5.051890 21 H 7.602795 7.500318 7.997369 2.157761 5.583921 22 O 5.038214 5.037177 5.516335 1.255056 3.376719 23 O 5.750996 5.464583 5.522027 1.262254 2.896974 24 H 5.574738 6.240543 5.560373 3.656210 4.186415 25 N 5.083386 5.553440 4.822396 3.428794 3.335192 26 H 5.249865 5.439748 4.995949 2.485733 2.961991 27 C 5.919448 6.288028 5.263386 4.534945 4.002527 28 H 6.010355 6.609907 5.368747 5.457615 4.646806 29 H 5.708497 5.823715 4.770391 4.664664 3.503362 30 H 6.942701 7.236110 6.299734 4.695848 4.781272 11 12 13 14 15 11 H 0.000000 12 C 2.095979 0.000000 13 H 2.264791 1.089929 0.000000 14 H 2.692428 1.096195 1.778071 0.000000 15 H 2.937108 1.092443 1.763434 1.777521 0.000000 16 O 2.487969 3.627900 4.350554 3.968031 4.054196 17 H 2.176412 3.845686 4.348808 4.245498 4.447360 18 C 3.913747 5.933778 5.689143 6.470794 6.739664 19 H 4.304497 6.182497 5.775233 6.660271 7.051564 20 H 4.170725 6.115573 5.835430 6.805606 6.790714 21 H 4.671979 6.748694 6.610780 7.218063 7.561049 22 O 2.685399 4.727657 4.926345 5.172251 5.464260 23 O 1.876106 3.733659 3.492945 4.153405 4.672212 24 H 3.698294 4.789512 5.016480 4.422230 5.806997 25 N 2.895410 3.808587 4.016441 3.449180 4.845190 26 H 2.254044 3.606192 3.643522 3.542616 4.664327 27 C 3.669441 3.942860 3.958396 3.340031 4.974336 28 H 4.486495 4.495464 4.670858 3.686516 5.434190 29 H 3.297083 3.120590 3.033988 2.509372 4.120446 30 H 4.275868 4.730749 4.535267 4.235260 5.786934 16 17 18 19 20 16 O 0.000000 17 H 1.021329 0.000000 18 C 4.799432 3.795427 0.000000 19 H 5.585856 4.598846 1.092658 0.000000 20 H 5.034521 4.094209 1.098125 1.779299 0.000000 21 H 5.097344 4.083717 1.094307 1.800405 1.770338 22 O 2.535836 1.519532 2.371186 3.254771 2.810393 23 O 3.634960 2.833444 2.386457 2.532881 2.947044 24 H 4.153847 3.730775 4.767184 4.873025 5.696366 25 N 3.754708 3.406209 4.693241 4.792987 5.510475 26 H 3.530603 2.969446 3.740864 3.836039 4.521702 27 C 4.972192 4.719415 5.680795 5.547457 6.479044 28 H 5.432762 5.325539 6.645034 6.556030 7.468632 29 H 4.934831 4.771106 5.858676 5.726833 6.515111 30 H 5.774811 5.371400 5.604223 5.274242 6.462694 21 22 23 24 25 21 H 0.000000 22 O 2.564798 0.000000 23 O 3.217585 2.230642 0.000000 24 H 4.955365 3.708190 3.293069 0.000000 25 N 5.089069 3.583425 2.792532 1.014931 0.000000 26 H 4.253113 2.871224 1.760733 1.657021 1.037599 27 C 6.196027 4.914156 3.608382 2.066548 1.470712 28 H 7.076612 5.680021 4.617777 2.435211 2.104859 29 H 6.526240 5.106024 3.576015 2.947241 2.090276 30 H 6.110441 5.278825 3.755039 2.435008 2.129461 26 27 28 29 30 26 H 0.000000 27 C 2.076534 0.000000 28 H 2.973053 1.090069 0.000000 29 H 2.394053 1.089977 1.770154 0.000000 30 H 2.454811 1.090902 1.781224 1.774336 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464967 -0.998868 -0.130068 2 8 0 -1.802318 0.559132 -1.089658 3 1 0 -0.761039 1.268341 -1.014828 4 1 0 -1.909310 0.251412 -1.992827 5 6 0 -2.874381 -1.522521 -0.104820 6 1 0 -3.173528 -1.794212 -1.115809 7 1 0 -2.895314 -2.418676 0.521203 8 1 0 -3.570246 -0.786551 0.290941 9 6 0 2.389102 -0.522284 0.083052 10 7 0 -0.937022 -0.539981 1.035676 11 1 0 0.050927 -0.273809 0.993084 12 6 0 -1.737865 0.250525 1.951428 13 1 0 -1.080995 0.632322 2.732898 14 1 0 -2.220847 1.097164 1.449857 15 1 0 -2.509048 -0.357084 2.430511 16 8 0 -0.670996 -1.668113 -0.936872 17 1 0 0.316245 -1.427992 -0.832905 18 6 0 3.873767 -0.749524 0.302429 19 1 0 4.333293 0.112740 0.791549 20 1 0 3.995828 -1.626938 0.951369 21 1 0 4.369706 -0.967377 -0.648409 22 8 0 1.821992 -1.229488 -0.784942 23 8 0 1.811063 0.344746 0.795384 24 1 0 0.690385 2.181947 -1.697220 25 7 0 0.222380 1.976900 -0.820287 26 1 0 0.878196 1.425793 -0.234799 27 6 0 -0.174221 3.212727 -0.128599 28 1 0 -0.899040 3.756103 -0.734925 29 1 0 -0.644472 2.944313 0.817375 30 1 0 0.685224 3.853524 0.073391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9588307 0.5959094 0.4743323 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.7742502202 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 836.7531261882 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= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000366 -0.000197 -0.000280 Ang= 0.06 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-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= 13777347. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2119. Iteration 1 A*A^-1 deviation from orthogonality is 4.85D-15 for 2137 1532. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2119. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2142 1617. Error on total polarization charges = 0.00566 SCF Done: E(RwB97XD) = -649.903020870 A.U. after 14 cycles NFock= 14 Conv=0.63D-10 -V/T= 2.0035 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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.69D+01 1.55D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 3.75D+00 3.67D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 7.36D-02 2.74D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.64D-04 2.62D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.89D-06 1.58D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.44D-08 1.33D-05. 81 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.65D-11 1.43D-06. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.77D-13 8.86D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.84D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 640 with 93 vectors. Isotropic polarizability for W= 0.000000 119.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24866 -19.21507 -19.19069 -19.18968 -14.46885 Alpha occ. eigenvalues -- -14.43365 -10.42522 -10.37600 -10.32445 -10.31010 Alpha occ. eigenvalues -- -10.28133 -10.26355 -1.17483 -1.14126 -1.07197 Alpha occ. eigenvalues -- -1.04762 -1.03097 -1.02065 -0.85234 -0.81217 Alpha occ. eigenvalues -- -0.79741 -0.79308 -0.69530 -0.65463 -0.63517 Alpha occ. eigenvalues -- -0.62306 -0.59494 -0.57812 -0.57448 -0.55735 Alpha occ. eigenvalues -- -0.52904 -0.52371 -0.52174 -0.51739 -0.51181 Alpha occ. eigenvalues -- -0.50625 -0.48599 -0.48301 -0.48071 -0.46815 Alpha occ. eigenvalues -- -0.46604 -0.46269 -0.44361 -0.43221 -0.37070 Alpha occ. eigenvalues -- -0.36436 -0.34631 -0.33873 -0.33051 -0.32454 Alpha virt. eigenvalues -- 0.10237 0.11562 0.11910 0.13384 0.13892 Alpha virt. eigenvalues -- 0.15095 0.16689 0.17151 0.17904 0.18584 Alpha virt. eigenvalues -- 0.19725 0.20670 0.20801 0.21368 0.22010 Alpha virt. eigenvalues -- 0.23203 0.23987 0.24557 0.26295 0.27391 Alpha virt. eigenvalues -- 0.29082 0.30704 0.31470 0.33923 0.35488 Alpha virt. eigenvalues -- 0.36576 0.37739 0.38239 0.39319 0.40346 Alpha virt. eigenvalues -- 0.40556 0.41060 0.41799 0.42077 0.43860 Alpha virt. eigenvalues -- 0.45436 0.46801 0.48016 0.48558 0.51088 Alpha virt. eigenvalues -- 0.51451 0.52402 0.54553 0.55791 0.57072 Alpha virt. eigenvalues -- 0.58313 0.59653 0.60793 0.62372 0.62689 Alpha virt. eigenvalues -- 0.63435 0.64635 0.65541 0.66321 0.67130 Alpha virt. eigenvalues -- 0.67263 0.67620 0.67777 0.68434 0.69396 Alpha virt. eigenvalues -- 0.69822 0.71123 0.72177 0.75316 0.75788 Alpha virt. eigenvalues -- 0.77649 0.78262 0.80069 0.83654 0.84701 Alpha virt. eigenvalues -- 0.86734 0.87361 0.87890 0.89820 0.93380 Alpha virt. eigenvalues -- 0.93776 0.94524 0.96958 1.00865 1.02256 Alpha virt. eigenvalues -- 1.04408 1.06910 1.07986 1.11273 1.12335 Alpha virt. eigenvalues -- 1.13494 1.15511 1.17437 1.21412 1.22886 Alpha virt. eigenvalues -- 1.23382 1.25051 1.26998 1.27626 1.32077 Alpha virt. eigenvalues -- 1.32632 1.33698 1.39303 1.39588 1.43456 Alpha virt. eigenvalues -- 1.44922 1.46065 1.48141 1.50038 1.51023 Alpha virt. eigenvalues -- 1.51319 1.52162 1.52515 1.53676 1.54802 Alpha virt. eigenvalues -- 1.55873 1.56772 1.57824 1.58411 1.59243 Alpha virt. eigenvalues -- 1.59451 1.60102 1.61563 1.61627 1.62890 Alpha virt. eigenvalues -- 1.63758 1.65334 1.66225 1.66595 1.67342 Alpha virt. eigenvalues -- 1.69373 1.71651 1.73335 1.74314 1.76339 Alpha virt. eigenvalues -- 1.77807 1.79547 1.81951 1.82002 1.84876 Alpha virt. eigenvalues -- 1.86948 1.87688 1.89481 1.90108 1.92347 Alpha virt. eigenvalues -- 1.92979 1.93378 1.94985 1.96286 1.98166 Alpha virt. eigenvalues -- 2.00937 2.01567 2.01872 2.05609 2.08481 Alpha virt. eigenvalues -- 2.09569 2.13176 2.14131 2.15951 2.17797 Alpha virt. eigenvalues -- 2.19442 2.21755 2.22660 2.23754 2.25738 Alpha virt. eigenvalues -- 2.27277 2.30239 2.34032 2.38779 2.40567 Alpha virt. eigenvalues -- 2.42245 2.44539 2.45539 2.47274 2.47812 Alpha virt. eigenvalues -- 2.49220 2.49917 2.51250 2.53469 2.53813 Alpha virt. eigenvalues -- 2.55160 2.55442 2.55838 2.57024 2.58073 Alpha virt. eigenvalues -- 2.60312 2.61800 2.63028 2.63735 2.64322 Alpha virt. eigenvalues -- 2.65007 2.66351 2.67771 2.68795 2.71562 Alpha virt. eigenvalues -- 2.73335 2.73839 2.76631 2.79415 2.79831 Alpha virt. eigenvalues -- 2.82365 2.84495 2.85385 2.88376 2.90306 Alpha virt. eigenvalues -- 2.92049 2.96549 2.96946 3.00006 3.01727 Alpha virt. eigenvalues -- 3.02973 3.04316 3.07364 3.10738 3.14947 Alpha virt. eigenvalues -- 3.16176 3.16804 3.19619 3.22144 3.24671 Alpha virt. eigenvalues -- 3.26827 3.27399 3.29529 3.35201 3.39551 Alpha virt. eigenvalues -- 3.40040 3.42408 3.46220 3.46881 3.49365 Alpha virt. eigenvalues -- 3.57359 3.62673 3.65785 3.73267 3.74537 Alpha virt. eigenvalues -- 3.84230 3.87024 3.88035 3.88399 3.89162 Alpha virt. eigenvalues -- 3.89369 3.91218 3.95180 3.96162 3.99278 Alpha virt. eigenvalues -- 4.03022 4.10712 4.15087 4.24653 4.28523 Alpha virt. eigenvalues -- 4.64265 4.81143 4.91022 4.95747 4.98297 Alpha virt. eigenvalues -- 5.02708 5.05549 5.11922 5.15089 5.18964 Alpha virt. eigenvalues -- 5.25649 5.45615 5.49893 5.68624 5.77877 Alpha virt. eigenvalues -- 5.93918 5.99777 23.84967 23.93380 23.99710 Alpha virt. eigenvalues -- 24.02911 24.05685 24.07032 35.66916 35.73578 Alpha virt. eigenvalues -- 50.05526 50.08522 50.11635 50.16428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.706354 0.089830 -0.008803 -0.011242 0.342362 -0.023631 2 O 0.089830 8.276157 0.170062 0.295428 -0.039366 0.000107 3 H -0.008803 0.170062 0.349441 -0.013347 0.002767 -0.000228 4 H -0.011242 0.295428 -0.013347 0.442917 -0.002424 0.001114 5 C 0.342362 -0.039366 0.002767 -0.002424 4.916453 0.394951 6 H -0.023631 0.000107 -0.000228 0.001114 0.394951 0.519185 7 H -0.040751 0.004808 -0.000330 -0.000199 0.395614 -0.016022 8 H -0.022557 0.001673 -0.000083 -0.000182 0.398042 -0.019882 9 C 0.004243 -0.000343 0.000876 -0.000026 0.000081 -0.000003 10 N 0.384384 -0.053098 0.000737 0.004363 -0.072546 0.005531 11 H -0.031576 0.003525 0.000403 -0.000405 0.004062 -0.000125 12 C -0.057450 -0.003945 -0.000473 0.000103 -0.005334 0.000108 13 H 0.006070 -0.000096 -0.000105 0.000025 0.000086 0.000006 14 H -0.013018 0.015215 -0.001955 -0.000653 -0.003531 0.000189 15 H -0.005834 -0.000762 0.000132 0.000008 0.003969 -0.000047 16 O 0.384172 -0.050518 0.004671 0.007430 -0.057778 0.003287 17 H -0.035136 0.005385 0.000737 0.000078 0.002355 0.000198 18 C 0.000101 -0.000002 0.000042 -0.000000 0.000001 0.000000 19 H -0.000008 0.000000 -0.000011 0.000000 -0.000000 -0.000000 20 H 0.000002 0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 H -0.000014 0.000000 0.000001 0.000000 -0.000000 -0.000000 22 O 0.002454 -0.000081 0.000578 -0.000050 0.000019 0.000012 23 O 0.001159 -0.000026 -0.000439 -0.000018 0.000003 0.000004 24 H -0.000042 0.002788 -0.007117 -0.000209 -0.000007 -0.000000 25 N 0.001125 -0.113721 0.192888 0.007792 0.000041 0.000028 26 H 0.002089 0.001205 -0.010261 0.000165 0.000023 -0.000005 27 C 0.000040 0.006431 -0.022198 -0.000403 -0.000010 -0.000001 28 H 0.000014 0.001982 -0.004448 0.000131 0.000004 -0.000001 29 H 0.000174 0.000174 -0.003268 -0.000018 -0.000005 -0.000001 30 H -0.000022 -0.000200 0.003486 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040751 -0.022557 0.004243 0.384384 -0.031576 -0.057450 2 O 0.004808 0.001673 -0.000343 -0.053098 0.003525 -0.003945 3 H -0.000330 -0.000083 0.000876 0.000737 0.000403 -0.000473 4 H -0.000199 -0.000182 -0.000026 0.004363 -0.000405 0.000103 5 C 0.395614 0.398042 0.000081 -0.072546 0.004062 -0.005334 6 H -0.016022 -0.019882 -0.000003 0.005531 -0.000125 0.000108 7 H 0.530569 -0.021040 -0.000002 0.002339 0.000020 -0.000800 8 H -0.021040 0.524012 0.000001 -0.003250 -0.000269 0.001687 9 C -0.000002 0.000001 4.537711 -0.001367 -0.008447 0.000382 10 N 0.002339 -0.003250 -0.001367 6.663189 0.342971 0.296619 11 H 0.000020 -0.000269 -0.008447 0.342971 0.420261 -0.032526 12 C -0.000800 0.001687 0.000382 0.296619 -0.032526 4.812546 13 H -0.000079 0.000492 0.000010 -0.020118 -0.011009 0.405783 14 H 0.000670 -0.000296 0.000014 -0.045902 0.003600 0.405023 15 H -0.000255 -0.001893 -0.000013 -0.035411 0.002874 0.413498 16 O 0.000667 0.003520 0.001719 -0.059128 -0.002867 0.003031 17 H -0.000281 -0.000173 -0.015364 0.000391 0.004887 -0.000433 18 C -0.000000 0.000000 0.326720 -0.000298 0.002547 0.000004 19 H -0.000000 -0.000000 -0.033109 0.000024 -0.000070 -0.000001 20 H 0.000000 -0.000000 -0.022679 0.000051 -0.000514 0.000001 21 H -0.000000 -0.000000 -0.032256 0.000007 -0.000025 -0.000000 22 O 0.000009 0.000011 0.489232 0.000408 -0.002112 0.000044 23 O -0.000001 0.000002 0.454373 -0.027864 0.066768 -0.000378 24 H -0.000001 -0.000001 0.000586 -0.000009 0.000134 0.000009 25 N 0.000035 0.000004 0.001065 -0.000249 -0.000114 0.000328 26 H -0.000005 -0.000001 -0.011956 0.001720 -0.002329 -0.000414 27 C -0.000001 0.000018 0.000254 -0.000387 -0.000298 -0.000525 28 H -0.000001 0.000010 -0.000024 0.000074 -0.000064 -0.000073 29 H -0.000002 -0.000023 -0.000010 0.000446 0.000094 0.001247 30 H 0.000000 0.000001 0.000060 -0.000007 -0.000047 0.000017 13 14 15 16 17 18 1 C 0.006070 -0.013018 -0.005834 0.384172 -0.035136 0.000101 2 O -0.000096 0.015215 -0.000762 -0.050518 0.005385 -0.000002 3 H -0.000105 -0.001955 0.000132 0.004671 0.000737 0.000042 4 H 0.000025 -0.000653 0.000008 0.007430 0.000078 -0.000000 5 C 0.000086 -0.003531 0.003969 -0.057778 0.002355 0.000001 6 H 0.000006 0.000189 -0.000047 0.003287 0.000198 0.000000 7 H -0.000079 0.000670 -0.000255 0.000667 -0.000281 -0.000000 8 H 0.000492 -0.000296 -0.001893 0.003520 -0.000173 0.000000 9 C 0.000010 0.000014 -0.000013 0.001719 -0.015364 0.326720 10 N -0.020118 -0.045902 -0.035411 -0.059128 0.000391 -0.000298 11 H -0.011009 0.003600 0.002874 -0.002867 0.004887 0.002547 12 C 0.405783 0.405023 0.413498 0.003031 -0.000433 0.000004 13 H 0.525742 -0.026888 -0.021274 -0.000175 0.000009 0.000004 14 H -0.026888 0.579943 -0.039777 0.000121 0.000059 -0.000002 15 H -0.021274 -0.039777 0.545437 0.000001 -0.000057 -0.000001 16 O -0.000175 0.000121 0.000001 7.877388 0.297311 -0.000151 17 H 0.000009 0.000059 -0.000057 0.297311 0.335162 0.002370 18 C 0.000004 -0.000002 -0.000001 -0.000151 0.002370 5.011097 19 H -0.000001 0.000000 0.000000 0.000010 -0.000186 0.382183 20 H -0.000001 0.000000 0.000000 0.000015 -0.000122 0.390481 21 H -0.000000 -0.000000 0.000000 0.000015 0.000012 0.388737 22 O 0.000015 -0.000011 -0.000001 -0.045520 0.104766 -0.090729 23 O 0.001172 -0.000170 -0.000083 -0.000141 0.001363 -0.085262 24 H 0.000001 -0.000037 0.000001 -0.000080 0.000135 0.000030 25 N 0.000004 0.000587 0.000001 -0.000477 -0.000195 -0.000303 26 H 0.000100 -0.000711 0.000068 -0.000407 0.001108 0.001329 27 C 0.000053 0.000875 0.000032 0.000012 -0.000035 0.000019 28 H 0.000006 0.000027 -0.000002 0.000006 -0.000012 -0.000001 29 H 0.000497 -0.000716 0.000125 -0.000013 0.000026 0.000007 30 H -0.000012 0.000160 -0.000003 0.000001 -0.000010 -0.000011 19 20 21 22 23 24 1 C -0.000008 0.000002 -0.000014 0.002454 0.001159 -0.000042 2 O 0.000000 0.000000 0.000000 -0.000081 -0.000026 0.002788 3 H -0.000011 -0.000000 0.000001 0.000578 -0.000439 -0.007117 4 H 0.000000 -0.000000 0.000000 -0.000050 -0.000018 -0.000209 5 C -0.000000 0.000000 -0.000000 0.000019 0.000003 -0.000007 6 H -0.000000 -0.000000 -0.000000 0.000012 0.000004 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000011 0.000002 -0.000001 9 C -0.033109 -0.022679 -0.032256 0.489232 0.454373 0.000586 10 N 0.000024 0.000051 0.000007 0.000408 -0.027864 -0.000009 11 H -0.000070 -0.000514 -0.000025 -0.002112 0.066768 0.000134 12 C -0.000001 0.000001 -0.000000 0.000044 -0.000378 0.000009 13 H -0.000001 -0.000001 -0.000000 0.000015 0.001172 0.000001 14 H 0.000000 0.000000 -0.000000 -0.000011 -0.000170 -0.000037 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000083 0.000001 16 O 0.000010 0.000015 0.000015 -0.045520 -0.000141 -0.000080 17 H -0.000186 -0.000122 0.000012 0.104766 0.001363 0.000135 18 C 0.382183 0.390481 0.388737 -0.090729 -0.085262 0.000030 19 H 0.551905 -0.018164 -0.020730 0.004715 0.010610 -0.000022 20 H -0.018164 0.529428 -0.018386 0.001151 0.000753 -0.000001 21 H -0.020730 -0.018386 0.542525 0.007846 0.003277 0.000001 22 O 0.004715 0.001151 0.007846 8.133232 -0.098141 0.000297 23 O 0.010610 0.000753 0.003277 -0.098141 8.174615 -0.000014 24 H -0.000022 -0.000001 0.000001 0.000297 -0.000014 0.437182 25 N -0.000002 -0.000004 0.000069 0.001026 -0.035430 0.360790 26 H 0.000151 0.000099 -0.000524 0.001053 0.070628 -0.018353 27 C -0.000002 -0.000000 -0.000002 0.000013 0.001126 -0.029152 28 H 0.000000 -0.000000 0.000000 -0.000002 -0.000055 -0.004842 29 H -0.000002 -0.000000 -0.000000 -0.000006 0.000566 0.006789 30 H 0.000014 0.000000 -0.000000 -0.000003 0.000291 -0.005260 25 26 27 28 29 30 1 C 0.001125 0.002089 0.000040 0.000014 0.000174 -0.000022 2 O -0.113721 0.001205 0.006431 0.001982 0.000174 -0.000200 3 H 0.192888 -0.010261 -0.022198 -0.004448 -0.003268 0.003486 4 H 0.007792 0.000165 -0.000403 0.000131 -0.000018 -0.000000 5 C 0.000041 0.000023 -0.000010 0.000004 -0.000005 0.000000 6 H 0.000028 -0.000005 -0.000001 -0.000001 -0.000001 0.000000 7 H 0.000035 -0.000005 -0.000001 -0.000001 -0.000002 0.000000 8 H 0.000004 -0.000001 0.000018 0.000010 -0.000023 0.000001 9 C 0.001065 -0.011956 0.000254 -0.000024 -0.000010 0.000060 10 N -0.000249 0.001720 -0.000387 0.000074 0.000446 -0.000007 11 H -0.000114 -0.002329 -0.000298 -0.000064 0.000094 -0.000047 12 C 0.000328 -0.000414 -0.000525 -0.000073 0.001247 0.000017 13 H 0.000004 0.000100 0.000053 0.000006 0.000497 -0.000012 14 H 0.000587 -0.000711 0.000875 0.000027 -0.000716 0.000160 15 H 0.000001 0.000068 0.000032 -0.000002 0.000125 -0.000003 16 O -0.000477 -0.000407 0.000012 0.000006 -0.000013 0.000001 17 H -0.000195 0.001108 -0.000035 -0.000012 0.000026 -0.000010 18 C -0.000303 0.001329 0.000019 -0.000001 0.000007 -0.000011 19 H -0.000002 0.000151 -0.000002 0.000000 -0.000002 0.000014 20 H -0.000004 0.000099 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000069 -0.000524 -0.000002 0.000000 -0.000000 -0.000000 22 O 0.001026 0.001053 0.000013 -0.000002 -0.000006 -0.000003 23 O -0.035430 0.070628 0.001126 -0.000055 0.000566 0.000291 24 H 0.360790 -0.018353 -0.029152 -0.004842 0.006789 -0.005260 25 N 6.564328 0.316643 0.267225 -0.027649 -0.030300 -0.024580 26 H 0.316643 0.409335 -0.031985 0.006788 -0.005481 -0.006119 27 C 0.267225 -0.031985 4.811453 0.410113 0.408762 0.411770 28 H -0.027649 0.006788 0.410113 0.522779 -0.022933 -0.025111 29 H -0.030300 -0.005481 0.408762 -0.022933 0.519267 -0.025031 30 H -0.024580 -0.006119 0.411770 -0.025111 -0.025031 0.526329 Mulliken charges: 1 1 C 0.325510 2 O -0.612611 3 H 0.346247 4 H 0.269622 5 C -0.279831 6 H 0.135228 7 H 0.145038 8 H 0.140177 9 C 0.308271 10 N -0.383620 11 H 0.240649 12 C -0.238075 13 H 0.139683 14 H 0.127183 15 H 0.139268 16 O -0.366121 17 H 0.295655 18 C -0.328909 19 H 0.122695 20 H 0.137892 21 H 0.129448 22 O -0.510224 23 O -0.538689 24 H 0.256405 25 N -0.480953 26 H 0.276049 27 C -0.233195 28 H 0.143284 29 H 0.149636 30 H 0.144288 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.325510 2 O -0.342989 5 C 0.140612 9 C 0.308271 10 N -0.142970 12 C 0.168059 16 O -0.070465 18 C 0.061125 22 O -0.510224 23 O -0.538689 25 N 0.397748 27 C 0.204013 APT charges: 1 1 C 1.723220 2 O -1.259065 3 H 0.807799 4 H 0.244719 5 C -0.075460 6 H 0.026150 7 H 0.002480 8 H 0.025919 9 C 1.407302 10 N -0.952979 11 H 0.387616 12 C 0.373682 13 H 0.013722 14 H -0.035374 15 H -0.024553 16 O -1.132991 17 H 0.763116 18 C -0.095420 19 H -0.003615 20 H 0.007367 21 H 0.003242 22 O -1.161209 23 O -1.226315 24 H 0.182650 25 N -0.725829 26 H 0.424627 27 C 0.300177 28 H -0.000513 29 H 0.016101 30 H -0.016564 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723220 2 O -1.014347 5 C -0.020912 9 C 1.407302 10 N -0.565363 12 C 0.327478 16 O -0.369876 18 C -0.088425 22 O -1.161209 23 O -1.226315 25 N 0.689246 27 C 0.299200 Electronic spatial extent (au): = 2688.5701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8445 Y= 5.1175 Z= -0.4869 Tot= 5.8751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.4513 YY= -68.5788 ZZ= -70.8926 XY= 4.5186 XZ= -2.1818 YZ= -7.0803 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4771 YY= 2.3954 ZZ= 0.0816 XY= 4.5186 XZ= -2.1818 YZ= -7.0803 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.8071 YYY= 44.4916 ZZZ= -18.8310 XYY= -2.0992 XXY= -10.4794 XXZ= -0.6012 XZZ= -13.5161 YZZ= 12.5403 YYZ= -3.5852 XYZ= -10.8283 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1888.1888 YYYY= -965.9386 ZZZZ= -431.3784 XXXY= 21.4916 XXXZ= 2.5417 YYYX= 11.1922 YYYZ= -36.5521 ZZZX= 12.9822 ZZZY= -14.2041 XXYY= -490.3674 XXZZ= -386.9281 YYZZ= -247.6394 XXYZ= -12.7372 YYXZ= 2.7949 ZZXY= 3.5418 N-N= 8.367531261882D+02 E-N=-3.197850356227D+03 KE= 6.476580248723D+02 Exact polarizability: 129.647 1.575 117.015 1.826 4.922 110.870 Approx polarizability: 110.443 -0.259 108.755 2.435 7.791 109.995 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000136 0.000000563 -0.000001427 2 8 0.000001497 -0.000000430 -0.000001157 3 1 0.000000259 0.000001667 -0.000002091 4 1 -0.000000004 0.000001123 0.000000892 5 6 -0.000000061 0.000000486 -0.000001374 6 1 0.000000575 0.000000617 -0.000000320 7 1 -0.000000347 0.000001141 -0.000001664 8 1 0.000000943 -0.000000369 -0.000000887 9 6 -0.000079407 -0.000110708 0.000017267 10 7 0.000002362 0.000001085 -0.000001257 11 1 -0.000005863 -0.000002985 0.000001492 12 6 -0.000000765 0.000000754 -0.000000684 13 1 -0.000000453 -0.000000758 -0.000000774 14 1 0.000000803 -0.000001582 -0.000000057 15 1 0.000000375 -0.000000371 -0.000001793 16 8 0.000003791 0.000001248 0.000002225 17 1 -0.000007446 0.000003471 -0.000004768 18 6 0.001686045 -0.001040459 0.000454180 19 1 -0.000769081 -0.001782371 -0.000847815 20 1 0.000049507 0.002130072 -0.001773082 21 1 -0.000922356 0.000745710 0.002191606 22 8 -0.000003827 0.000028382 -0.000018963 23 8 0.000038974 0.000023675 -0.000013586 24 1 -0.000002122 0.000000224 0.000003928 25 7 0.000002232 0.000002220 0.000000806 26 1 0.000000964 0.000002105 -0.000000647 27 6 -0.000001453 -0.000002087 0.000000210 28 1 0.000002630 -0.000002323 0.000002399 29 1 0.000002112 0.000000116 -0.000003235 30 1 0.000000253 -0.000000215 0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.002191606 RMS 0.000500386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07313 0.00017 0.00031 0.00068 0.00082 Eigenvalues --- 0.00099 0.00121 0.00137 0.00159 0.00210 Eigenvalues --- 0.00242 0.00291 0.00428 0.00610 0.00784 Eigenvalues --- 0.00865 0.01143 0.01374 0.01439 0.01745 Eigenvalues --- 0.02358 0.02888 0.03177 0.03405 0.03896 Eigenvalues --- 0.04332 0.04491 0.04766 0.04953 0.05279 Eigenvalues --- 0.05686 0.06477 0.07144 0.07846 0.08157 Eigenvalues --- 0.08304 0.08903 0.09548 0.09608 0.09805 Eigenvalues --- 0.09964 0.10210 0.10450 0.10648 0.11406 Eigenvalues --- 0.11912 0.12704 0.13461 0.14573 0.15368 Eigenvalues --- 0.15755 0.17330 0.17666 0.19274 0.21487 Eigenvalues --- 0.23079 0.23746 0.24298 0.29007 0.32610 Eigenvalues --- 0.39548 0.40733 0.44279 0.53192 0.62312 Eigenvalues --- 0.64718 0.65135 0.72682 0.76455 0.77483 Eigenvalues --- 0.80840 0.82941 0.83602 0.85097 0.86192 Eigenvalues --- 0.87003 0.89765 0.94244 1.05895 1.07639 Eigenvalues --- 1.10017 1.11205 1.16552 1.37586 Eigenvectors required to have negative eigenvalues: X3 Y2 Y1 Y3 Z1 1 0.59302 -0.40955 0.33768 0.30379 -0.29079 Z2 Z3 Y4 Z4 X17 1 0.22825 0.14340 -0.13304 0.10646 -0.09527 RFO step: Lambda0=4.508966117D-10 Lambda=-5.53404314D-05. Linear search not attempted -- option 19 set. B after Tr= -0.000035 -0.000118 -0.000122 Rot= 1.000000 -0.000008 0.000002 0.000017 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.85671 -0.00000 0.00000 0.00001 -0.00008 -2.85679 Y1 -1.58774 0.00000 0.00000 0.00028 0.00027 -1.58748 Z1 -0.20939 -0.00000 0.00000 -0.00050 -0.00066 -0.21005 X2 -3.26782 0.00000 0.00000 -0.00059 -0.00057 -3.26839 Y2 1.24741 -0.00000 0.00000 0.00081 0.00084 1.24825 Z2 -2.24799 -0.00000 0.00000 0.00007 -0.00005 -2.24804 X3 -1.21389 0.00000 0.00000 -0.00042 -0.00037 -1.21425 Y3 2.45736 0.00000 0.00000 0.00075 0.00071 2.45807 Z3 -2.17390 -0.00000 0.00000 -0.00057 -0.00066 -2.17456 X4 -3.48980 -0.00000 0.00000 -0.00135 -0.00135 -3.49114 Y4 0.55359 0.00000 0.00000 0.00115 0.00121 0.55480 Z4 -3.90972 0.00000 0.00000 0.00003 -0.00009 -3.90981 X5 -5.58256 -0.00000 0.00000 0.00003 -0.00008 -5.58264 Y5 -2.38720 0.00000 0.00000 0.00024 0.00031 -2.38688 Z5 -0.13282 -0.00000 0.00000 -0.00020 -0.00039 -0.13320 X6 -6.15967 0.00000 0.00000 -0.00022 -0.00035 -6.16002 Y6 -3.00397 0.00000 0.00000 0.00049 0.00061 -3.00336 Z6 -2.00890 -0.00000 0.00000 -0.00020 -0.00040 -2.00930 X7 -5.75297 -0.00000 0.00000 0.00026 0.00009 -5.75288 Y7 -3.97971 0.00000 0.00000 0.00004 0.00010 -3.97961 Z7 1.17249 -0.00000 0.00000 -0.00042 -0.00063 1.17187 X8 -6.80685 0.00000 0.00000 0.00010 0.00004 -6.80681 Y8 -0.85752 -0.00000 0.00000 0.00013 0.00023 -0.85730 Z8 0.48688 -0.00000 0.00000 0.00020 0.00003 0.48691 X9 4.46608 -0.00008 0.00000 -0.00007 -0.00015 4.46593 Y9 -1.15727 -0.00011 0.00000 -0.00130 -0.00157 -1.15885 Z9 0.24764 0.00002 0.00000 0.00002 -0.00011 0.24753 X10 -1.82724 0.00000 0.00000 0.00037 0.00030 -1.82694 Y10 -0.62638 0.00000 0.00000 -0.00007 -0.00015 -0.62653 Z10 1.93915 -0.00000 0.00000 -0.00054 -0.00069 1.93846 X11 0.07085 -0.00001 0.00000 0.00028 0.00023 0.07108 Y11 -0.25921 -0.00000 0.00000 0.00027 0.00012 -0.25909 Z11 1.85280 0.00000 0.00000 -0.00096 -0.00109 1.85171 X12 -3.25377 -0.00000 0.00000 0.00048 0.00047 -3.25330 Y12 1.09366 0.00000 0.00000 -0.00067 -0.00074 1.09292 Z12 3.52756 -0.00000 0.00000 0.00020 0.00008 3.52764 X13 -1.98286 -0.00000 0.00000 0.00067 0.00067 -1.98219 Y13 1.83858 -0.00000 0.00000 -0.00095 -0.00108 1.83750 Z13 4.96704 -0.00000 0.00000 0.00018 0.00008 4.96712 X14 -4.04249 0.00000 0.00000 0.00012 0.00016 -4.04233 Y14 2.67572 -0.00000 0.00000 -0.00046 -0.00049 2.67523 Z14 2.44768 -0.00000 0.00000 0.00079 0.00069 2.44837 X15 -4.79749 0.00000 0.00000 0.00077 0.00072 -4.79678 Y15 0.11912 -0.00000 0.00000 -0.00113 -0.00116 0.11796 Z15 4.49141 -0.00000 0.00000 0.00020 0.00006 4.49147 X16 -1.42969 0.00000 0.00000 -0.00022 -0.00035 -1.43004 Y16 -3.06336 0.00000 0.00000 0.00066 0.00062 -3.06274 Z16 -1.60986 0.00000 0.00000 -0.00109 -0.00127 -1.61113 X17 0.46042 -0.00001 0.00000 -0.00011 -0.00023 0.46019 Y17 -2.72413 0.00000 0.00000 -0.00038 -0.00049 -2.72461 Z17 -1.41641 -0.00000 0.00000 -0.00037 -0.00054 -1.41695 X18 7.23023 0.00169 0.00000 -0.00000 -0.00010 7.23014 Y18 -1.74415 -0.00104 0.00000 0.00003 -0.00035 -1.74450 Z18 0.74032 0.00045 0.00000 0.00114 0.00102 0.74134 X19 8.19838 -0.00077 0.00000 0.00017 0.00012 8.19851 Y19 -0.11238 -0.00178 0.00000 -0.00230 -0.00272 -0.11511 Z19 1.55489 -0.00085 0.00000 -0.00954 -0.00963 1.54525 X20 7.33132 0.00005 0.00000 0.00257 0.00242 7.33374 Y20 -3.31656 0.00213 0.00000 0.01312 0.01272 -3.30384 Z20 2.09072 -0.00177 0.00000 0.00353 0.00339 2.09410 X21 8.15762 -0.00092 0.00000 -0.00195 -0.00206 8.15556 Y21 -2.35343 0.00075 0.00000 -0.00520 -0.00557 -2.35900 Z21 -1.00471 0.00219 0.00000 0.01048 0.01035 -0.99436 X22 3.32375 -0.00000 0.00000 0.00005 -0.00006 3.32369 Y22 -2.53786 0.00003 0.00000 -0.00276 -0.00297 -2.54083 Z22 -1.30610 -0.00002 0.00000 0.00133 0.00118 -1.30493 X23 3.47404 0.00004 0.00000 0.00004 0.00002 3.47406 Y23 0.64887 0.00002 0.00000 0.00037 0.00011 0.64898 Z23 1.44907 -0.00001 0.00000 -0.00228 -0.00238 1.44669 X24 1.65663 -0.00000 0.00000 -0.00133 -0.00122 1.65540 Y24 3.89056 0.00000 0.00000 0.00184 0.00172 3.89228 Z24 -3.54234 0.00000 0.00000 -0.00132 -0.00138 -3.54372 X25 0.72825 0.00000 0.00000 -0.00034 -0.00024 0.72801 Y25 3.69066 0.00000 0.00000 0.00056 0.00044 3.69110 Z25 -1.87601 0.00000 0.00000 -0.00094 -0.00100 -1.87701 X26 1.87956 0.00000 0.00000 0.00035 0.00041 1.87996 Y26 2.65393 0.00000 0.00000 -0.00018 -0.00035 2.65358 Z26 -0.67421 -0.00000 0.00000 -0.00218 -0.00225 -0.67646 X27 0.12690 -0.00000 0.00000 0.00011 0.00028 0.12718 Y27 6.16381 -0.00000 0.00000 -0.00031 -0.00042 6.16340 Z27 -0.75973 0.00000 0.00000 0.00117 0.00115 -0.75858 X28 -1.15503 0.00000 0.00000 -0.00089 -0.00067 -1.15570 Y28 7.19191 -0.00000 0.00000 0.00039 0.00034 7.19225 Z28 -2.00190 0.00000 0.00000 0.00279 0.00278 -1.99912 X29 -0.81552 0.00000 0.00000 0.00141 0.00157 -0.81395 Y29 5.85495 0.00000 0.00000 -0.00170 -0.00181 5.85314 Z29 1.04555 -0.00000 0.00000 0.00160 0.00157 1.04713 X30 1.82631 0.00000 0.00000 0.00018 0.00039 1.82671 Y30 7.28674 -0.00000 0.00000 -0.00031 -0.00048 7.28625 Z30 -0.44219 0.00000 0.00000 0.00080 0.00081 -0.44138 Item Value Threshold Converged? Maximum Force 0.002192 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.012717 0.001800 NO RMS Displacement 0.002334 0.001200 NO Predicted change in Energy=-2.768695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511748 -0.840056 -0.111156 2 8 0 -1.729558 0.660543 -1.189611 3 1 0 -0.642555 1.300756 -1.150729 4 1 0 -1.847434 0.293587 -2.068985 5 6 0 -2.954205 -1.263085 -0.070488 6 1 0 -3.259744 -1.589310 -1.063275 7 1 0 -3.044293 -2.105921 0.620126 8 1 0 -3.602010 -0.453661 0.257661 9 6 0 2.363268 -0.613235 0.130988 10 7 0 -0.966773 -0.331546 1.025791 11 1 0 0.037613 -0.137107 0.979885 12 6 0 -1.721573 0.578347 1.866749 13 1 0 -1.048930 0.972363 2.628487 14 1 0 -2.139110 1.415672 1.295623 15 1 0 -2.538344 0.062423 2.376784 16 8 0 -0.756743 -1.620734 -0.852572 17 1 0 0.243523 -1.441803 -0.749816 18 6 0 3.826023 -0.923148 0.392299 19 1 0 4.338463 -0.060912 0.817712 20 1 0 3.880849 -1.748318 1.108153 21 1 0 4.315736 -1.248329 -0.526191 22 8 0 1.758821 -1.344548 -0.690537 23 8 0 1.838392 0.343428 0.765555 24 1 0 0.876003 2.059704 -1.875254 25 7 0 0.385244 1.953248 -0.993271 26 1 0 0.994834 1.404212 -0.357965 27 6 0 0.067302 3.261529 -0.401423 28 1 0 -0.611573 3.805977 -1.057889 29 1 0 -0.430723 3.097347 0.554116 30 1 0 0.966651 3.855719 -0.233569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.860727 0.000000 3 H 2.533630 1.262125 0.000000 4 H 2.287122 0.960130 1.819153 0.000000 5 C 1.503759 2.540186 3.617171 2.764445 0.000000 6 H 2.126829 2.723834 3.899976 2.559566 1.088762 7 H 2.117991 3.557668 4.528766 3.797556 1.093360 8 H 2.157434 2.615746 3.717515 3.008355 1.087428 9 C 3.889194 4.485277 3.786968 4.836550 5.360822 10 N 1.359496 2.544423 2.739847 3.277803 2.453463 11 H 2.021145 2.909613 2.658870 3.610333 3.364830 12 C 2.442950 3.057476 3.285016 3.948029 2.943321 13 H 3.317335 3.890805 3.815162 4.812961 3.988956 14 H 2.731469 2.629513 2.870108 3.558755 3.115506 15 H 2.838699 3.705544 4.191758 4.505070 2.814081 16 O 1.314986 2.502836 2.938883 2.516722 2.359747 17 H 1.962387 2.916561 2.909896 3.020577 3.273972 18 C 5.362105 5.989574 5.224449 6.302895 6.804500 19 H 5.974514 6.432007 5.526249 6.835496 7.444267 20 H 5.602834 6.523725 5.904284 6.861253 6.952884 21 H 5.856492 6.374127 5.610037 6.537765 7.284224 22 O 3.359585 4.054411 3.602223 4.193886 4.754335 23 O 3.659603 4.080871 3.277761 4.649991 5.123362 24 H 4.149940 3.035902 1.845794 3.251739 5.382249 25 N 3.489878 2.486367 1.227562 2.982698 4.727393 26 H 3.373515 2.943975 1.822147 3.498509 4.774099 27 C 4.404617 3.258077 2.215849 3.905849 5.450793 28 H 4.826203 3.340807 2.507132 3.858309 5.670826 29 H 4.136949 3.265818 2.485782 4.092530 5.076560 30 H 5.311097 4.288672 3.155719 4.896592 6.449950 6 7 8 9 10 6 H 0.000000 7 H 1.774019 0.000000 8 H 1.775307 1.781121 0.000000 9 C 5.830716 5.631082 5.968756 0.000000 10 N 3.347220 2.762076 2.747619 3.459652 0.000000 11 H 4.141975 3.674752 3.724066 2.521110 1.024063 12 C 3.955976 3.241752 2.681464 4.595504 1.450806 13 H 5.007891 4.182204 3.764649 4.516051 2.067744 14 H 3.981223 3.698280 2.590724 5.073878 2.121310 15 H 3.883638 2.836115 2.426604 5.433775 2.109557 16 O 2.512051 2.763536 3.269590 3.422998 2.287873 17 H 3.520355 3.623193 4.096286 2.440422 2.418732 18 C 7.264335 6.975106 7.444073 1.517888 4.870544 19 H 7.975391 7.663301 7.969881 2.162879 5.316207 20 H 7.465149 6.951521 7.641508 2.132209 5.051085 21 H 7.602146 7.497969 7.996037 2.155774 5.581580 22 O 5.038337 5.036609 5.516454 1.255022 3.376509 23 O 5.750747 5.464529 5.521891 1.262289 2.896940 24 H 5.574856 6.240840 5.560479 3.658083 4.186880 25 N 5.083361 5.553524 4.822472 3.429777 3.335392 26 H 5.249769 5.439876 4.996165 2.486318 2.962353 27 C 5.919284 6.287695 5.263162 4.535274 4.002054 28 H 6.010155 6.609418 5.368231 5.458254 4.646179 29 H 5.708246 5.823153 4.770179 4.664101 3.502447 30 H 6.942562 7.235857 6.299581 4.696274 4.780931 11 12 13 14 15 11 H 0.000000 12 C 2.095981 0.000000 13 H 2.264815 1.089928 0.000000 14 H 2.692385 1.096192 1.778073 0.000000 15 H 2.937124 1.092441 1.763434 1.777521 0.000000 16 O 2.487981 3.627886 4.350551 3.968052 4.054116 17 H 2.176349 3.845650 4.348743 4.245695 4.447146 18 C 3.913460 5.933322 5.688468 6.470617 6.739043 19 H 4.304580 6.183297 5.776726 6.660904 7.052403 20 H 4.169282 6.113589 5.832344 6.803372 6.789274 21 H 4.669627 6.746259 6.607806 7.216712 7.558025 22 O 2.685289 4.727619 4.926202 5.172766 5.463849 23 O 1.876075 3.733787 3.493237 4.153457 4.672349 24 H 3.698742 4.790033 5.017107 4.422685 5.807472 25 N 2.895474 3.809035 4.016979 3.449693 4.845602 26 H 2.254280 3.606976 3.644498 3.543457 4.665040 27 C 3.668734 3.942606 3.958107 3.339970 4.974143 28 H 4.485741 4.494798 4.670120 3.685911 5.433564 29 H 3.295802 3.120043 3.033275 2.509273 4.120067 30 H 4.275306 4.730651 4.535160 4.235328 5.786884 16 17 18 19 20 16 O 0.000000 17 H 1.021326 0.000000 18 C 4.799800 3.795752 0.000000 19 H 5.584265 4.597013 1.089505 0.000000 20 H 5.036663 4.095868 1.093781 1.772316 0.000000 21 H 5.096592 4.082934 1.090498 1.793475 1.763575 22 O 2.535862 1.519572 2.371379 3.252244 2.810928 23 O 3.634693 2.833197 2.386255 2.533093 2.943535 24 H 4.154198 3.731916 4.768840 4.872136 5.694809 25 N 3.754633 3.406718 4.693870 4.792122 5.507887 26 H 3.530291 2.969481 3.741007 3.835187 4.518520 27 C 4.971828 4.719509 5.680625 5.546865 6.474606 28 H 5.432533 5.325908 6.645294 6.555422 7.464836 29 H 4.934100 4.770611 5.857513 5.726186 6.509768 30 H 5.774494 5.371514 5.604042 5.273926 6.457398 21 22 23 24 25 21 H 0.000000 22 O 2.563997 0.000000 23 O 3.215514 2.230650 0.000000 24 H 4.959316 3.711046 3.293277 0.000000 25 N 5.090876 3.585222 2.792244 1.014924 0.000000 26 H 4.253547 2.872275 1.760441 1.657093 1.037619 27 C 6.197062 4.915360 3.607480 2.066533 1.470704 28 H 7.078635 5.681692 4.616982 2.435248 2.104857 29 H 6.525399 5.106241 3.574586 2.947215 2.090257 30 H 6.111734 5.280069 3.754247 2.434957 2.129455 26 27 28 29 30 26 H 0.000000 27 C 2.076494 0.000000 28 H 2.973030 1.090065 0.000000 29 H 2.393911 1.089972 1.770147 0.000000 30 H 2.454823 1.090902 1.781227 1.774325 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464826 -0.998893 -0.130080 2 8 0 -1.802863 0.559267 -1.089337 3 1 0 -0.761606 1.268643 -1.014977 4 1 0 -1.910320 0.251665 -1.992489 5 6 0 -2.874134 -1.522808 -0.104508 6 1 0 -3.173496 -1.794444 -1.115448 7 1 0 -2.894728 -2.419042 0.521411 8 1 0 -3.570030 -0.787016 0.291522 9 6 0 2.389210 -0.522543 0.082808 10 7 0 -0.936621 -0.540070 1.035556 11 1 0 0.051220 -0.273551 0.992643 12 6 0 -1.737401 0.249979 1.951751 13 1 0 -1.080396 0.631759 2.733117 14 1 0 -2.220770 1.096606 1.450538 15 1 0 -2.508263 -0.357973 2.430911 16 8 0 -0.670975 -1.667814 -0.937256 17 1 0 0.316340 -1.428102 -0.833068 18 6 0 3.873937 -0.748883 0.302669 19 1 0 4.333456 0.112665 0.785989 20 1 0 3.997121 -1.619375 0.953381 21 1 0 4.369047 -0.969865 -0.643492 22 8 0 1.822248 -1.230672 -0.784478 23 8 0 1.811088 0.345383 0.794042 24 1 0 0.689068 2.183039 -1.697898 25 7 0 0.221767 1.977281 -0.820764 26 1 0 0.878118 1.425976 -0.236025 27 6 0 -0.174668 3.212536 -0.127976 28 1 0 -0.900178 3.756050 -0.733343 29 1 0 -0.644027 2.943360 0.818219 30 1 0 0.684732 3.853490 0.073709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9588330 0.5959207 0.4743129 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.8090361466 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 836.7879171730 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= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000004 -0.000056 -0.000064 Ang= 0.01 deg. 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= 13777347. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2138 1486. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1908 370. Error on total polarization charges = 0.00565 SCF Done: E(RwB97XD) = -649.903048493 A.U. after 13 cycles NFock= 13 Conv=0.58D-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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.68D+01 1.56D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 3.75D+00 3.70D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 7.35D-02 2.74D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.63D-04 2.62D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.89D-06 1.58D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.43D-08 1.32D-05. 81 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.63D-11 1.42D-06. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.75D-13 8.85D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.83D-15 4.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.35D-15 Solved reduced A of dimension 640 with 93 vectors. Isotropic polarizability for W= 0.000000 119.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24866 -19.21503 -19.19070 -19.18963 -14.46883 Alpha occ. eigenvalues -- -14.43364 -10.42521 -10.37596 -10.32444 -10.31009 Alpha occ. eigenvalues -- -10.28132 -10.26233 -1.17482 -1.14123 -1.07194 Alpha occ. eigenvalues -- -1.04759 -1.03095 -1.02064 -0.85234 -0.81282 Alpha occ. eigenvalues -- -0.79742 -0.79307 -0.69533 -0.65463 -0.63519 Alpha occ. eigenvalues -- -0.62309 -0.59512 -0.57814 -0.57448 -0.55733 Alpha occ. eigenvalues -- -0.52911 -0.52390 -0.52189 -0.51742 -0.51182 Alpha occ. eigenvalues -- -0.50628 -0.48600 -0.48309 -0.48073 -0.46815 Alpha occ. eigenvalues -- -0.46607 -0.46291 -0.44384 -0.43237 -0.37068 Alpha occ. eigenvalues -- -0.36433 -0.34628 -0.33871 -0.33052 -0.32453 Alpha virt. eigenvalues -- 0.10238 0.11567 0.11929 0.13390 0.13893 Alpha virt. eigenvalues -- 0.15130 0.16694 0.17153 0.17907 0.18586 Alpha virt. eigenvalues -- 0.19727 0.20685 0.20842 0.21375 0.22047 Alpha virt. eigenvalues -- 0.23205 0.23987 0.24559 0.26295 0.27395 Alpha virt. eigenvalues -- 0.29087 0.30718 0.31474 0.33927 0.35491 Alpha virt. eigenvalues -- 0.36578 0.37741 0.38241 0.39323 0.40374 Alpha virt. eigenvalues -- 0.40575 0.41066 0.41814 0.42101 0.43864 Alpha virt. eigenvalues -- 0.45439 0.46810 0.48019 0.48572 0.51092 Alpha virt. eigenvalues -- 0.51457 0.52416 0.54555 0.55804 0.57073 Alpha virt. eigenvalues -- 0.58372 0.59670 0.60833 0.62374 0.62698 Alpha virt. eigenvalues -- 0.63440 0.64837 0.65546 0.66323 0.67170 Alpha virt. eigenvalues -- 0.67294 0.67739 0.67792 0.68471 0.69399 Alpha virt. eigenvalues -- 0.69826 0.71146 0.72217 0.75319 0.75810 Alpha virt. eigenvalues -- 0.77651 0.78270 0.80073 0.83655 0.84707 Alpha virt. eigenvalues -- 0.86738 0.87343 0.87893 0.89806 0.93365 Alpha virt. eigenvalues -- 0.93756 0.94529 0.96949 1.00868 1.02257 Alpha virt. eigenvalues -- 1.04411 1.06906 1.07977 1.11276 1.12342 Alpha virt. eigenvalues -- 1.13493 1.15503 1.17439 1.21413 1.22889 Alpha virt. eigenvalues -- 1.23378 1.25072 1.26969 1.27624 1.32104 Alpha virt. eigenvalues -- 1.32623 1.33701 1.39308 1.39595 1.43461 Alpha virt. eigenvalues -- 1.44941 1.46079 1.48147 1.50047 1.51034 Alpha virt. eigenvalues -- 1.51339 1.52183 1.52552 1.53712 1.54823 Alpha virt. eigenvalues -- 1.56008 1.56822 1.57869 1.58438 1.59331 Alpha virt. eigenvalues -- 1.59480 1.60110 1.61574 1.61657 1.62889 Alpha virt. eigenvalues -- 1.63761 1.65353 1.66223 1.66609 1.67348 Alpha virt. eigenvalues -- 1.69381 1.71661 1.73340 1.74315 1.76345 Alpha virt. eigenvalues -- 1.77810 1.79575 1.81953 1.82030 1.84924 Alpha virt. eigenvalues -- 1.86956 1.87698 1.89500 1.90208 1.92382 Alpha virt. eigenvalues -- 1.92993 1.93388 1.95023 1.96294 1.98189 Alpha virt. eigenvalues -- 2.00943 2.01582 2.01884 2.05682 2.08483 Alpha virt. eigenvalues -- 2.09601 2.13239 2.14359 2.15951 2.17839 Alpha virt. eigenvalues -- 2.19455 2.21784 2.22690 2.23772 2.25743 Alpha virt. eigenvalues -- 2.27279 2.30582 2.34047 2.38798 2.40586 Alpha virt. eigenvalues -- 2.42462 2.44586 2.45718 2.47399 2.47993 Alpha virt. eigenvalues -- 2.49241 2.49928 2.51264 2.53480 2.53823 Alpha virt. eigenvalues -- 2.55135 2.55436 2.55835 2.57016 2.58176 Alpha virt. eigenvalues -- 2.60317 2.62329 2.63358 2.63754 2.64412 Alpha virt. eigenvalues -- 2.65028 2.66356 2.67779 2.68802 2.71562 Alpha virt. eigenvalues -- 2.73338 2.73850 2.76638 2.79435 2.79873 Alpha virt. eigenvalues -- 2.82410 2.84499 2.85400 2.88371 2.90358 Alpha virt. eigenvalues -- 2.92075 2.96545 2.96951 3.00011 3.01756 Alpha virt. eigenvalues -- 3.02977 3.04319 3.07382 3.10748 3.14951 Alpha virt. eigenvalues -- 3.16190 3.16821 3.19668 3.22148 3.24698 Alpha virt. eigenvalues -- 3.26831 3.27404 3.29535 3.35211 3.39554 Alpha virt. eigenvalues -- 3.40046 3.42461 3.46293 3.46892 3.49365 Alpha virt. eigenvalues -- 3.57363 3.62706 3.65786 3.73273 3.74595 Alpha virt. eigenvalues -- 3.84230 3.87233 3.88319 3.88427 3.89170 Alpha virt. eigenvalues -- 3.89373 3.91507 3.95657 3.96171 3.99292 Alpha virt. eigenvalues -- 4.03100 4.10719 4.15085 4.24655 4.28800 Alpha virt. eigenvalues -- 4.64268 4.81146 4.91021 4.95748 4.98298 Alpha virt. eigenvalues -- 5.02710 5.05552 5.11924 5.15098 5.18963 Alpha virt. eigenvalues -- 5.25655 5.45615 5.49891 5.68666 5.77877 Alpha virt. eigenvalues -- 5.93922 5.99775 23.84972 23.93393 23.99714 Alpha virt. eigenvalues -- 24.02913 24.06589 24.07059 35.66919 35.73581 Alpha virt. eigenvalues -- 50.05525 50.08529 50.11637 50.16430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.706245 0.089838 -0.008803 -0.011242 0.342380 -0.023632 2 O 0.089838 8.276199 0.170057 0.295421 -0.039367 0.000105 3 H -0.008803 0.170057 0.349462 -0.013348 0.002766 -0.000228 4 H -0.011242 0.295421 -0.013348 0.442948 -0.002423 0.001114 5 C 0.342380 -0.039367 0.002766 -0.002423 4.916474 0.394953 6 H -0.023632 0.000105 -0.000228 0.001114 0.394953 0.519184 7 H -0.040753 0.004809 -0.000330 -0.000199 0.395611 -0.016023 8 H -0.022557 0.001676 -0.000083 -0.000182 0.398037 -0.019882 9 C 0.004244 -0.000343 0.000876 -0.000026 0.000081 -0.000003 10 N 0.384403 -0.053087 0.000737 0.004362 -0.072543 0.005531 11 H -0.031581 0.003525 0.000403 -0.000405 0.004059 -0.000125 12 C -0.057454 -0.003945 -0.000473 0.000103 -0.005333 0.000108 13 H 0.006070 -0.000096 -0.000105 0.000025 0.000086 0.000006 14 H -0.013012 0.015214 -0.001954 -0.000653 -0.003531 0.000189 15 H -0.005838 -0.000762 0.000132 0.000008 0.003970 -0.000047 16 O 0.384211 -0.050516 0.004675 0.007426 -0.057778 0.003287 17 H -0.035134 0.005375 0.000736 0.000077 0.002354 0.000198 18 C 0.000101 -0.000002 0.000042 -0.000000 0.000001 0.000000 19 H -0.000008 0.000000 -0.000011 0.000000 -0.000000 -0.000000 20 H 0.000002 0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 H -0.000014 0.000000 0.000001 0.000000 -0.000000 -0.000000 22 O 0.002429 -0.000081 0.000573 -0.000050 0.000019 0.000012 23 O 0.001167 -0.000027 -0.000437 -0.000018 0.000003 0.000004 24 H -0.000042 0.002788 -0.007118 -0.000209 -0.000007 -0.000000 25 N 0.001125 -0.113724 0.192900 0.007792 0.000041 0.000028 26 H 0.002091 0.001204 -0.010259 0.000165 0.000023 -0.000005 27 C 0.000039 0.006432 -0.022207 -0.000403 -0.000010 -0.000001 28 H 0.000014 0.001984 -0.004449 0.000130 0.000004 -0.000001 29 H 0.000175 0.000173 -0.003266 -0.000018 -0.000005 -0.000001 30 H -0.000022 -0.000200 0.003486 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040753 -0.022557 0.004244 0.384403 -0.031581 -0.057454 2 O 0.004809 0.001676 -0.000343 -0.053087 0.003525 -0.003945 3 H -0.000330 -0.000083 0.000876 0.000737 0.000403 -0.000473 4 H -0.000199 -0.000182 -0.000026 0.004362 -0.000405 0.000103 5 C 0.395611 0.398037 0.000081 -0.072543 0.004059 -0.005333 6 H -0.016023 -0.019882 -0.000003 0.005531 -0.000125 0.000108 7 H 0.530578 -0.021040 -0.000002 0.002338 0.000021 -0.000801 8 H -0.021040 0.524012 0.000001 -0.003249 -0.000268 0.001687 9 C -0.000002 0.000001 4.537521 -0.001372 -0.008452 0.000382 10 N 0.002338 -0.003249 -0.001372 6.663171 0.342985 0.296622 11 H 0.000021 -0.000268 -0.008452 0.342985 0.420234 -0.032530 12 C -0.000801 0.001687 0.000382 0.296622 -0.032530 4.812553 13 H -0.000079 0.000492 0.000010 -0.020120 -0.011007 0.405783 14 H 0.000670 -0.000296 0.000014 -0.045908 0.003596 0.405027 15 H -0.000255 -0.001894 -0.000013 -0.035407 0.002877 0.413496 16 O 0.000667 0.003521 0.001719 -0.059136 -0.002873 0.003031 17 H -0.000281 -0.000173 -0.015353 0.000391 0.004890 -0.000433 18 C -0.000000 0.000000 0.327011 -0.000298 0.002545 0.000004 19 H -0.000000 -0.000000 -0.032946 0.000024 -0.000070 -0.000001 20 H 0.000000 -0.000000 -0.022529 0.000051 -0.000510 0.000001 21 H -0.000000 -0.000000 -0.032160 0.000007 -0.000025 -0.000000 22 O 0.000009 0.000011 0.489410 0.000417 -0.002117 0.000044 23 O -0.000001 0.000002 0.454274 -0.027870 0.066769 -0.000379 24 H -0.000001 -0.000001 0.000583 -0.000008 0.000133 0.000009 25 N 0.000035 0.000004 0.001061 -0.000246 -0.000117 0.000328 26 H -0.000005 -0.000001 -0.011918 0.001711 -0.002323 -0.000412 27 C -0.000001 0.000018 0.000253 -0.000387 -0.000300 -0.000525 28 H -0.000001 0.000010 -0.000024 0.000074 -0.000064 -0.000073 29 H -0.000002 -0.000023 -0.000010 0.000449 0.000095 0.001247 30 H 0.000000 0.000001 0.000060 -0.000007 -0.000047 0.000017 13 14 15 16 17 18 1 C 0.006070 -0.013012 -0.005838 0.384211 -0.035134 0.000101 2 O -0.000096 0.015214 -0.000762 -0.050516 0.005375 -0.000002 3 H -0.000105 -0.001954 0.000132 0.004675 0.000736 0.000042 4 H 0.000025 -0.000653 0.000008 0.007426 0.000077 -0.000000 5 C 0.000086 -0.003531 0.003970 -0.057778 0.002354 0.000001 6 H 0.000006 0.000189 -0.000047 0.003287 0.000198 0.000000 7 H -0.000079 0.000670 -0.000255 0.000667 -0.000281 -0.000000 8 H 0.000492 -0.000296 -0.001894 0.003521 -0.000173 0.000000 9 C 0.000010 0.000014 -0.000013 0.001719 -0.015353 0.327011 10 N -0.020120 -0.045908 -0.035407 -0.059136 0.000391 -0.000298 11 H -0.011007 0.003596 0.002877 -0.002873 0.004890 0.002545 12 C 0.405783 0.405027 0.413496 0.003031 -0.000433 0.000004 13 H 0.525750 -0.026889 -0.021276 -0.000175 0.000009 0.000004 14 H -0.026889 0.579937 -0.039776 0.000121 0.000059 -0.000002 15 H -0.021276 -0.039776 0.545438 0.000001 -0.000057 -0.000001 16 O -0.000175 0.000121 0.000001 7.877361 0.297293 -0.000151 17 H 0.000009 0.000059 -0.000057 0.297293 0.335179 0.002375 18 C 0.000004 -0.000002 -0.000001 -0.000151 0.002375 5.008458 19 H -0.000001 0.000000 0.000000 0.000010 -0.000186 0.382594 20 H -0.000001 0.000000 0.000000 0.000015 -0.000122 0.391137 21 H -0.000000 -0.000000 0.000000 0.000015 0.000012 0.389176 22 O 0.000015 -0.000011 -0.000001 -0.045514 0.104777 -0.090714 23 O 0.001172 -0.000171 -0.000083 -0.000142 0.001368 -0.085332 24 H 0.000001 -0.000037 0.000001 -0.000080 0.000134 0.000030 25 N 0.000004 0.000586 0.000001 -0.000477 -0.000195 -0.000303 26 H 0.000099 -0.000709 0.000067 -0.000404 0.001109 0.001329 27 C 0.000053 0.000876 0.000032 0.000012 -0.000035 0.000019 28 H 0.000006 0.000027 -0.000002 0.000006 -0.000012 -0.000001 29 H 0.000499 -0.000723 0.000125 -0.000013 0.000026 0.000007 30 H -0.000012 0.000160 -0.000003 0.000001 -0.000010 -0.000011 19 20 21 22 23 24 1 C -0.000008 0.000002 -0.000014 0.002429 0.001167 -0.000042 2 O 0.000000 0.000000 0.000000 -0.000081 -0.000027 0.002788 3 H -0.000011 -0.000000 0.000001 0.000573 -0.000437 -0.007118 4 H 0.000000 -0.000000 0.000000 -0.000050 -0.000018 -0.000209 5 C -0.000000 0.000000 -0.000000 0.000019 0.000003 -0.000007 6 H -0.000000 -0.000000 -0.000000 0.000012 0.000004 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000011 0.000002 -0.000001 9 C -0.032946 -0.022529 -0.032160 0.489410 0.454274 0.000583 10 N 0.000024 0.000051 0.000007 0.000417 -0.027870 -0.000008 11 H -0.000070 -0.000510 -0.000025 -0.002117 0.066769 0.000133 12 C -0.000001 0.000001 -0.000000 0.000044 -0.000379 0.000009 13 H -0.000001 -0.000001 -0.000000 0.000015 0.001172 0.000001 14 H 0.000000 0.000000 -0.000000 -0.000011 -0.000171 -0.000037 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000083 0.000001 16 O 0.000010 0.000015 0.000015 -0.045514 -0.000142 -0.000080 17 H -0.000186 -0.000122 0.000012 0.104777 0.001368 0.000134 18 C 0.382594 0.391137 0.389176 -0.090714 -0.085332 0.000030 19 H 0.551651 -0.018225 -0.020864 0.004716 0.010596 -0.000022 20 H -0.018225 0.528696 -0.018403 0.001140 0.000750 -0.000001 21 H -0.020864 -0.018403 0.542131 0.007893 0.003302 0.000001 22 O 0.004716 0.001140 0.007893 8.132922 -0.098139 0.000291 23 O 0.010596 0.000750 0.003302 -0.098139 8.174937 -0.000008 24 H -0.000022 -0.000001 0.000001 0.000291 -0.000008 0.437200 25 N -0.000002 -0.000004 0.000069 0.001014 -0.035448 0.360783 26 H 0.000152 0.000098 -0.000522 0.001077 0.070597 -0.018343 27 C -0.000002 -0.000000 -0.000002 0.000013 0.001132 -0.029154 28 H 0.000000 -0.000000 0.000000 -0.000002 -0.000055 -0.004842 29 H -0.000002 -0.000000 -0.000000 -0.000005 0.000569 0.006790 30 H 0.000014 0.000000 -0.000000 -0.000003 0.000292 -0.005261 25 26 27 28 29 30 1 C 0.001125 0.002091 0.000039 0.000014 0.000175 -0.000022 2 O -0.113724 0.001204 0.006432 0.001984 0.000173 -0.000200 3 H 0.192900 -0.010259 -0.022207 -0.004449 -0.003266 0.003486 4 H 0.007792 0.000165 -0.000403 0.000130 -0.000018 -0.000000 5 C 0.000041 0.000023 -0.000010 0.000004 -0.000005 0.000000 6 H 0.000028 -0.000005 -0.000001 -0.000001 -0.000001 0.000000 7 H 0.000035 -0.000005 -0.000001 -0.000001 -0.000002 0.000000 8 H 0.000004 -0.000001 0.000018 0.000010 -0.000023 0.000001 9 C 0.001061 -0.011918 0.000253 -0.000024 -0.000010 0.000060 10 N -0.000246 0.001711 -0.000387 0.000074 0.000449 -0.000007 11 H -0.000117 -0.002323 -0.000300 -0.000064 0.000095 -0.000047 12 C 0.000328 -0.000412 -0.000525 -0.000073 0.001247 0.000017 13 H 0.000004 0.000099 0.000053 0.000006 0.000499 -0.000012 14 H 0.000586 -0.000709 0.000876 0.000027 -0.000723 0.000160 15 H 0.000001 0.000067 0.000032 -0.000002 0.000125 -0.000003 16 O -0.000477 -0.000404 0.000012 0.000006 -0.000013 0.000001 17 H -0.000195 0.001109 -0.000035 -0.000012 0.000026 -0.000010 18 C -0.000303 0.001329 0.000019 -0.000001 0.000007 -0.000011 19 H -0.000002 0.000152 -0.000002 0.000000 -0.000002 0.000014 20 H -0.000004 0.000098 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000069 -0.000522 -0.000002 0.000000 -0.000000 -0.000000 22 O 0.001014 0.001077 0.000013 -0.000002 -0.000005 -0.000003 23 O -0.035448 0.070597 0.001132 -0.000055 0.000569 0.000292 24 H 0.360783 -0.018343 -0.029154 -0.004842 0.006790 -0.005261 25 N 6.564348 0.316661 0.267224 -0.027652 -0.030301 -0.024580 26 H 0.316661 0.409207 -0.031974 0.006788 -0.005482 -0.006119 27 C 0.267224 -0.031974 4.811451 0.410113 0.408759 0.411771 28 H -0.027652 0.006788 0.410113 0.522792 -0.022936 -0.025111 29 H -0.030301 -0.005482 0.408759 -0.022936 0.519273 -0.025033 30 H -0.024580 -0.006119 0.411771 -0.025111 -0.025033 0.526335 Mulliken charges: 1 1 C 0.325556 2 O -0.612654 3 H 0.346227 4 H 0.269603 5 C -0.279866 6 H 0.135229 7 H 0.145036 8 H 0.140178 9 C 0.307650 10 N -0.383634 11 H 0.240682 12 C -0.238082 13 H 0.139677 14 H 0.127194 15 H 0.139267 16 O -0.366110 17 H 0.295628 18 C -0.328017 19 H 0.122582 20 H 0.137906 21 H 0.129384 22 O -0.510145 23 O -0.538825 24 H 0.256391 25 N -0.480955 26 H 0.276098 27 C -0.233196 28 H 0.143276 29 H 0.149636 30 H 0.144283 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.325556 2 O -0.343051 5 C 0.140577 9 C 0.307650 10 N -0.142951 12 C 0.168056 16 O -0.070483 18 C 0.061855 22 O -0.510145 23 O -0.538825 25 N 0.397760 27 C 0.203998 APT charges: 1 1 C 1.723236 2 O -1.259045 3 H 0.807772 4 H 0.244677 5 C -0.075472 6 H 0.026154 7 H 0.002471 8 H 0.025922 9 C 1.408062 10 N -0.952998 11 H 0.387604 12 C 0.373664 13 H 0.013716 14 H -0.035334 15 H -0.024542 16 O -1.132934 17 H 0.762983 18 C -0.098434 19 H -0.002921 20 H 0.008300 21 H 0.003905 22 O -1.160988 23 O -1.226460 24 H 0.182622 25 N -0.725908 26 H 0.424784 27 C 0.300148 28 H -0.000511 29 H 0.016089 30 H -0.016561 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723236 2 O -1.014368 5 C -0.020925 9 C 1.408062 10 N -0.565394 12 C 0.327504 16 O -0.369952 18 C -0.089150 22 O -1.160988 23 O -1.226460 25 N 0.689271 27 C 0.299165 Electronic spatial extent (au): = 2688.5064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8404 Y= 5.1171 Z= -0.4841 Tot= 5.8725 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.4075 YY= -68.5794 ZZ= -70.8768 XY= 4.5147 XZ= -2.1690 YZ= -7.0878 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4529 YY= 2.3751 ZZ= 0.0778 XY= 4.5147 XZ= -2.1690 YZ= -7.0878 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4340 YYY= 44.4992 ZZZ= -18.8055 XYY= -2.1007 XXY= -10.5305 XXZ= -0.5533 XZZ= -13.4811 YZZ= 12.5371 YYZ= -3.5971 XYZ= -10.8374 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1885.7331 YYYY= -965.9340 ZZZZ= -431.2370 XXXY= 21.1169 XXXZ= 2.8632 YYYX= 11.1770 YYYZ= -36.5504 ZZZX= 13.0751 ZZZY= -14.2606 XXYY= -490.2594 XXZZ= -386.7705 YYZZ= -247.6008 XXYZ= -12.8267 YYXZ= 2.7753 ZZXY= 3.4908 N-N= 8.367879171730D+02 E-N=-3.197932351848D+03 KE= 6.476728720765D+02 Exact polarizability: 129.562 1.590 116.925 1.839 4.924 110.767 Approx polarizability: 110.396 -0.255 108.676 2.449 7.789 109.890 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000156 0.000000412 -0.000000982 2 8 0.000000828 0.000000786 -0.000001003 3 1 0.000000504 0.000000495 -0.000000398 4 1 0.000000382 0.000000505 -0.000000305 5 6 -0.000000283 0.000000835 -0.000001986 6 1 0.000000065 0.000000499 -0.000000942 7 1 -0.000000410 0.000000277 -0.000000957 8 1 -0.000000067 0.000000435 -0.000000911 9 6 -0.000000427 -0.000001140 0.000001376 10 7 -0.000000723 -0.000000100 -0.000000735 11 1 -0.000000355 -0.000000234 0.000000074 12 6 -0.000000885 -0.000000124 -0.000000808 13 1 -0.000000496 -0.000000231 -0.000000154 14 1 -0.000000121 0.000000076 -0.000000261 15 1 -0.000000505 -0.000000093 -0.000000625 16 8 0.000000225 0.000000546 -0.000001053 17 1 -0.000000222 0.000000018 -0.000000168 18 6 -0.000022087 0.000012760 -0.000005786 19 1 0.000007395 0.000011539 -0.000003932 20 1 0.000003421 -0.000009693 0.000027116 21 1 0.000009514 -0.000016352 -0.000012780 22 8 0.000000254 0.000000200 0.000001164 23 8 -0.000000005 -0.000001588 0.000000387 24 1 0.000000368 0.000000210 0.000000634 25 7 0.000000980 0.000000320 0.000000835 26 1 0.000000170 0.000000019 0.000000123 27 6 0.000000886 -0.000000167 0.000000818 28 1 0.000000796 -0.000000011 0.000000616 29 1 0.000000490 -0.000000105 -0.000000000 30 1 0.000000466 -0.000000093 0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027116 RMS 0.000005034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07312 -0.00002 0.00017 0.00025 0.00060 Eigenvalues --- 0.00082 0.00098 0.00135 0.00159 0.00208 Eigenvalues --- 0.00242 0.00290 0.00426 0.00586 0.00782 Eigenvalues --- 0.00862 0.01141 0.01367 0.01437 0.01745 Eigenvalues --- 0.02357 0.02887 0.03170 0.03400 0.03848 Eigenvalues --- 0.04295 0.04487 0.04759 0.04928 0.05279 Eigenvalues --- 0.05684 0.06477 0.07142 0.07845 0.08153 Eigenvalues --- 0.08295 0.08878 0.09543 0.09564 0.09804 Eigenvalues --- 0.09961 0.10201 0.10408 0.10646 0.11406 Eigenvalues --- 0.11911 0.12704 0.13461 0.14573 0.15367 Eigenvalues --- 0.15753 0.17348 0.17666 0.19273 0.21487 Eigenvalues --- 0.23139 0.23755 0.24298 0.29005 0.32665 Eigenvalues --- 0.39764 0.40740 0.44284 0.53193 0.62338 Eigenvalues --- 0.64768 0.65597 0.72733 0.76924 0.78222 Eigenvalues --- 0.81190 0.83171 0.83984 0.85661 0.86215 Eigenvalues --- 0.87074 0.89770 0.94247 1.05902 1.07644 Eigenvalues --- 1.10018 1.11225 1.16558 1.37599 Eigenvectors required to have negative eigenvalues: X3 Y2 Y1 Y3 Z1 1 0.59303 -0.40963 0.33776 0.30365 -0.29072 Z2 Z3 Y4 Z4 X17 1 0.22821 0.14325 -0.13306 0.10648 -0.09529 RFO step: Lambda0=4.995309721D-14 Lambda=-3.14071759D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.188 B after Tr= 0.000036 -0.000351 -0.001878 Rot= 1.000000 -0.000336 -0.000048 0.000038 Ang= -0.04 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.85679 -0.00000 0.00000 0.00063 0.00053 -2.85626 Y1 -1.58748 0.00000 0.00000 0.00087 0.00088 -1.58660 Z1 -0.21005 -0.00000 0.00000 -0.00463 -0.00730 -0.21736 X2 -3.26839 0.00000 0.00000 -0.00143 -0.00152 -3.26991 Y2 1.24825 0.00000 0.00000 0.00461 0.00601 1.25426 Z2 -2.24804 -0.00000 0.00000 0.00024 -0.00048 -2.24852 X3 -1.21425 0.00000 0.00000 -0.00189 -0.00188 -1.21613 Y3 2.45807 0.00000 0.00000 0.00595 0.00715 2.46522 Z3 -2.17456 -0.00000 0.00000 0.00034 0.00023 -2.17433 X4 -3.49114 0.00000 0.00000 -0.00251 -0.00280 -3.49395 Y4 0.55480 0.00000 0.00000 0.00728 0.00982 0.56461 Z4 -3.90981 -0.00000 0.00000 -0.00072 -0.00189 -3.91171 X5 -5.58264 -0.00000 0.00000 0.00064 0.00049 -5.58215 Y5 -2.38688 0.00000 0.00000 0.00089 0.00106 -2.38583 Z5 -0.13320 -0.00000 0.00000 -0.00404 -0.00699 -0.14019 X6 -6.16002 0.00000 0.00000 -0.00058 -0.00096 -6.16099 Y6 -3.00336 0.00000 0.00000 0.00379 0.00525 -2.99811 Z6 -2.00930 -0.00000 0.00000 -0.00461 -0.00792 -2.01722 X7 -5.75288 -0.00000 0.00000 0.00145 0.00130 -5.75158 Y7 -3.97961 0.00000 0.00000 -0.00115 -0.00185 -3.98146 Z7 1.17187 -0.00000 0.00000 -0.00641 -0.01042 1.16145 X8 -6.80681 -0.00000 0.00000 0.00109 0.00110 -6.80571 Y8 -0.85730 0.00000 0.00000 -0.00002 -0.00019 -0.85748 Z8 0.48691 -0.00000 0.00000 -0.00091 -0.00272 0.48419 X9 4.46593 -0.00000 0.00000 0.00082 0.00079 4.46672 Y9 -1.15885 -0.00000 0.00000 -0.00420 -0.00506 -1.16390 Z9 0.24753 0.00000 0.00000 -0.00733 -0.01041 0.23712 X10 -1.82694 -0.00000 0.00000 0.00234 0.00252 -1.82442 Y10 -0.62653 -0.00000 0.00000 -0.00272 -0.00423 -0.63076 Z10 1.93846 -0.00000 0.00000 -0.00394 -0.00606 1.93240 X11 0.07108 -0.00000 0.00000 0.00213 0.00232 0.07340 Y11 -0.25909 -0.00000 0.00000 -0.00142 -0.00302 -0.26211 Z11 1.85171 0.00000 0.00000 -0.00546 -0.00752 1.84420 X12 -3.25330 -0.00000 0.00000 0.00287 0.00333 -3.24998 Y12 1.09292 -0.00000 0.00000 -0.00686 -0.00933 1.08359 Z12 3.52764 -0.00000 0.00000 0.00099 0.00015 3.52780 X13 -1.98219 -0.00000 0.00000 0.00387 0.00451 -1.97768 Y13 1.83750 -0.00000 0.00000 -0.00889 -0.01242 1.82508 Z13 4.96712 -0.00000 0.00000 0.00117 0.00071 4.96783 X14 -4.04233 -0.00000 0.00000 0.00065 0.00112 -4.04121 Y14 2.67523 0.00000 0.00000 -0.00520 -0.00689 2.66834 Z14 2.44837 -0.00000 0.00000 0.00504 0.00534 2.45371 X15 -4.79678 -0.00000 0.00000 0.00453 0.00500 -4.79177 Y15 0.11796 -0.00000 0.00000 -0.00982 -0.01282 0.10514 Z15 4.49147 -0.00000 0.00000 0.00066 -0.00069 4.49078 X16 -1.43004 0.00000 0.00000 -0.00052 -0.00087 -1.43091 Y16 -3.06274 0.00000 0.00000 0.00334 0.00419 -3.05855 Z16 -1.61113 -0.00000 0.00000 -0.00840 -0.01219 -1.62332 X17 0.46019 -0.00000 0.00000 -0.00004 -0.00035 0.45985 Y17 -2.72461 0.00000 0.00000 -0.00095 -0.00038 -2.72500 Z17 -1.41695 -0.00000 0.00000 -0.00577 -0.00952 -1.42647 X18 7.23014 -0.00002 0.00000 -0.00012 -0.00015 7.22999 Y18 -1.74450 0.00001 0.00000 0.00017 -0.00123 -1.74573 Z18 0.74134 -0.00001 0.00000 0.00244 -0.00130 0.74004 X19 8.19851 0.00001 0.00000 0.02859 0.02875 8.22726 Y19 -0.11511 0.00001 0.00000 0.05589 0.05397 -0.06113 Z19 1.54525 -0.00000 0.00000 -0.14394 -0.14664 1.39861 X20 7.33374 0.00000 0.00000 -0.00541 -0.00541 7.32833 Y20 -3.30384 -0.00001 0.00000 0.11997 0.11756 -3.18628 Z20 2.09410 0.00003 0.00000 0.14149 0.13678 2.23089 X21 8.15556 0.00001 0.00000 -0.02684 -0.02708 8.12847 Y21 -2.35900 -0.00002 0.00000 -0.15994 -0.16027 -2.51927 Z21 -0.99436 -0.00001 0.00000 0.04575 0.04141 -0.95295 X22 3.32369 0.00000 0.00000 0.00085 0.00057 3.32426 Y22 -2.54083 0.00000 0.00000 -0.00987 -0.00960 -2.55043 Z22 -1.30493 0.00000 0.00000 -0.00167 -0.00558 -1.31050 X23 3.47406 -0.00000 0.00000 0.00010 0.00032 3.47438 Y23 0.64898 -0.00000 0.00000 -0.00115 -0.00273 0.64625 Z23 1.44669 0.00000 0.00000 -0.01163 -0.01340 1.43329 X24 1.65540 0.00000 0.00000 -0.00645 -0.00645 1.64895 Y24 3.89228 0.00000 0.00000 0.01424 0.01615 3.90842 Z24 -3.54372 0.00000 0.00000 -0.00050 0.00008 -3.54363 X25 0.72801 0.00000 0.00000 -0.00237 -0.00224 0.72577 Y25 3.69110 0.00000 0.00000 0.00617 0.00702 3.69812 Z25 -1.87701 0.00000 0.00000 0.00078 0.00131 -1.87570 X26 1.87996 0.00000 0.00000 0.00102 0.00119 1.88116 Y26 2.65358 0.00000 0.00000 0.00189 0.00185 2.65543 Z26 -0.67646 0.00000 0.00000 -0.00592 -0.00619 -0.68265 X27 0.12718 0.00000 0.00000 -0.00170 -0.00127 0.12591 Y27 6.16340 -0.00000 0.00000 0.00084 0.00098 6.16438 Z27 -0.75858 0.00000 0.00000 0.01289 0.01514 -0.74344 X28 -1.15570 0.00000 0.00000 -0.00601 -0.00561 -1.16132 Y28 7.19225 -0.00000 0.00000 0.00499 0.00605 7.19831 Z28 -1.99912 0.00000 0.00000 0.02078 0.02384 -1.97528 X29 -0.81395 0.00000 0.00000 0.00350 0.00408 -0.80987 Y29 5.85314 -0.00000 0.00000 -0.00775 -0.00876 5.84438 Z29 1.04713 -0.00000 0.00000 0.01412 0.01624 1.06337 X30 1.82671 0.00000 0.00000 -0.00188 -0.00133 1.82537 Y30 7.28625 -0.00000 0.00000 0.00104 0.00084 7.28709 Z30 -0.44138 0.00000 0.00000 0.01315 0.01599 -0.42539 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.160273 0.001800 NO RMS Displacement 0.031574 0.001200 NO Predicted change in Energy=-6.713082D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511467 -0.839591 -0.115020 2 8 0 -1.730361 0.663725 -1.189868 3 1 0 -0.643548 1.304539 -1.150605 4 1 0 -1.848918 0.298781 -2.069986 5 6 0 -2.953948 -1.262525 -0.074187 6 1 0 -3.260253 -1.586529 -1.067465 7 1 0 -3.043607 -2.106899 0.614612 8 1 0 -3.601425 -0.453760 0.256222 9 6 0 2.363684 -0.615910 0.125477 10 7 0 -0.965441 -0.333784 1.022581 11 1 0 0.038839 -0.138702 0.975907 12 6 0 -1.719814 0.573409 1.866829 13 1 0 -1.046541 0.965789 2.628862 14 1 0 -2.138516 1.412025 1.298448 15 1 0 -2.535697 0.055637 2.376420 16 8 0 -0.757204 -1.618517 -0.859023 17 1 0 0.243340 -1.442006 -0.754856 18 6 0 3.825946 -0.923799 0.391612 19 1 0 4.353678 -0.032351 0.740114 20 1 0 3.877987 -1.686106 1.180535 21 1 0 4.301403 -1.333142 -0.504281 22 8 0 1.759121 -1.349628 -0.693487 23 8 0 1.838563 0.341983 0.758464 24 1 0 0.872589 2.068248 -1.875210 25 7 0 0.384061 1.956962 -0.992577 26 1 0 0.995466 1.405191 -0.361243 27 6 0 0.066629 3.262047 -0.393412 28 1 0 -0.614543 3.809180 -1.045274 29 1 0 -0.428563 3.092714 0.562711 30 1 0 0.965945 3.856162 -0.225105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.860960 0.000000 3 H 2.534367 1.262278 0.000000 4 H 2.287281 0.960129 1.819265 0.000000 5 C 1.503759 2.540148 3.617519 2.764414 0.000000 6 H 2.126809 2.723821 3.900299 2.559553 1.088763 7 H 2.117990 3.557685 4.529259 3.797584 1.093366 8 H 2.157455 2.615498 3.717501 3.008129 1.087427 9 C 3.889045 4.486513 3.789453 4.837637 5.360521 10 N 1.359457 2.544613 2.740522 3.277902 2.453491 11 H 2.021093 2.909388 2.659070 3.610053 3.364885 12 C 2.442889 3.058049 3.286003 3.948494 2.943006 13 H 3.317295 3.891214 3.815957 4.813302 3.988741 14 H 2.731457 2.630258 2.871297 3.559427 3.114847 15 H 2.838618 3.706311 4.192838 4.505697 2.813886 16 O 1.314983 2.503023 2.939761 2.516804 2.359742 17 H 1.962560 2.918704 2.913194 3.022822 3.273862 18 C 5.362066 5.991148 5.226883 6.305414 6.804312 19 H 5.981875 6.420661 5.507664 6.817515 7.455053 20 H 5.607252 6.526414 5.901055 6.877725 6.959101 21 H 5.846758 6.390593 5.641599 6.552942 7.268431 22 O 3.360284 4.059121 3.609207 4.198803 4.754380 23 O 3.658114 4.078815 3.275964 4.647527 5.122101 24 H 4.151810 3.036071 1.845799 3.252007 5.383319 25 N 3.490536 2.486396 1.227440 2.982712 4.727667 26 H 3.374076 2.943895 1.821974 3.497780 4.774618 27 C 4.403559 3.258035 2.215746 3.906554 5.449545 28 H 4.825031 3.340635 2.507023 3.859614 5.669041 29 H 4.134613 3.265914 2.485808 4.093233 5.074575 30 H 5.310348 4.288646 3.155598 4.897142 6.448976 6 7 8 9 10 6 H 0.000000 7 H 1.774008 0.000000 8 H 1.775306 1.781144 0.000000 9 C 5.830427 5.630373 5.968745 0.000000 10 N 3.347212 2.762091 2.747747 3.459403 0.000000 11 H 4.141930 3.675025 3.724075 2.521084 1.024117 12 C 3.955802 3.241069 2.681342 4.595840 1.450803 13 H 5.007762 4.181732 3.764568 4.516452 2.067753 14 H 3.980849 3.697248 2.589882 5.075252 2.121333 15 H 3.883559 2.835225 2.427035 5.433383 2.109557 16 O 2.511917 2.763649 3.269561 3.422631 2.287868 17 H 3.520480 3.622368 4.096478 2.439935 2.418387 18 C 7.265145 6.974253 7.443461 1.517838 4.868637 19 H 7.978394 7.683705 7.980941 2.162960 5.335137 20 H 7.484510 6.957427 7.636402 2.133443 5.031155 21 H 7.586832 7.469926 7.987889 2.160040 5.574018 22 O 5.038858 5.034955 5.517244 1.254807 3.376399 23 O 5.749009 5.463817 5.520773 1.262530 2.896353 24 H 5.575862 6.242408 5.560605 3.664808 4.188712 25 N 5.083598 5.554001 4.822362 3.433456 3.336096 26 H 5.249789 5.440696 4.996836 2.488728 2.963808 27 C 5.918715 6.286117 5.261546 4.536988 4.000026 28 H 6.009489 6.607236 5.365447 5.460945 4.643631 29 H 5.707124 5.820406 4.768487 4.662800 3.498658 30 H 6.942133 7.234620 6.298252 4.698511 4.779396 11 12 13 14 15 11 H 0.000000 12 C 2.096117 0.000000 13 H 2.264997 1.089932 0.000000 14 H 2.692520 1.096196 1.778072 0.000000 15 H 2.937251 1.092445 1.763431 1.777516 0.000000 16 O 2.488072 3.627868 4.350597 3.968235 4.053877 17 H 2.176227 3.845661 4.348657 4.246739 4.446445 18 C 3.911516 5.930712 5.684801 6.469407 6.735671 19 H 4.322586 6.206749 5.807411 6.674320 7.081577 20 H 4.144320 6.075507 5.777644 6.768355 6.752715 21 H 4.667664 6.746269 6.610762 7.228992 7.548051 22 O 2.685626 4.728242 4.926550 5.175529 5.463017 23 O 1.875459 3.734177 3.494474 4.153761 4.672679 24 H 3.700626 4.791446 5.018480 4.423741 5.808904 25 N 2.895844 3.810080 4.017943 3.450963 4.846665 26 H 2.255373 3.609558 3.647409 3.546331 4.667462 27 C 3.666183 3.940666 3.955514 3.338808 4.972437 28 H 4.483063 4.491346 4.665916 3.682646 5.430277 29 H 3.291086 3.116882 3.028975 2.507980 4.117449 30 H 4.273277 4.729266 4.533154 4.234702 5.785622 16 17 18 19 20 16 O 0.000000 17 H 1.021320 0.000000 18 C 4.801248 3.797103 0.000000 19 H 5.585184 4.595318 1.092994 0.000000 20 H 5.064519 4.125043 1.098280 1.776277 0.000000 21 H 5.079053 4.067249 1.093729 1.800918 1.772701 22 O 2.536058 1.519832 2.372875 3.243788 2.848644 23 O 3.632882 2.831518 2.384633 2.542885 2.906981 24 H 4.157054 3.738052 4.776311 4.834296 5.697821 25 N 3.755579 3.410176 4.696950 4.766282 5.495624 26 H 3.530219 2.971053 3.742005 3.815378 4.499125 27 C 4.971459 4.721227 5.680672 5.524195 6.441116 28 H 5.432766 5.328721 6.647081 6.529027 7.438765 29 H 4.932041 4.769814 5.853418 5.715535 6.462600 30 H 5.774358 5.373396 5.604282 5.246801 6.416584 21 22 23 24 25 21 H 0.000000 22 O 2.549367 0.000000 23 O 3.235142 2.230700 0.000000 24 H 5.020524 3.723477 3.293833 0.000000 25 N 5.138948 3.593575 2.791035 1.014932 0.000000 26 H 4.295131 2.877948 1.759252 1.657359 1.037714 27 C 6.249909 4.921597 3.604628 2.066507 1.470717 28 H 7.134611 5.689582 4.614397 2.435406 2.104923 29 H 6.565002 5.108659 3.569972 2.947199 2.090265 30 H 6.175119 5.286659 3.752109 2.434789 2.129451 26 27 28 29 30 26 H 0.000000 27 C 2.076460 0.000000 28 H 2.973078 1.090080 0.000000 29 H 2.393592 1.089982 1.770177 0.000000 30 H 2.454927 1.090903 1.781243 1.774306 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463844 -0.999499 -0.129712 2 8 0 -1.804636 0.558545 -1.088636 3 1 0 -0.764209 1.269555 -1.015672 4 1 0 -1.912832 0.250802 -1.991651 5 6 0 -2.872716 -1.524502 -0.102496 6 1 0 -3.172965 -1.796509 -1.113074 7 1 0 -2.891901 -2.420695 0.523539 8 1 0 -3.568765 -0.789213 0.294196 9 6 0 2.390141 -0.522296 0.079455 10 7 0 -0.934565 -0.540224 1.035215 11 1 0 0.052872 -0.272254 0.990781 12 6 0 -1.735185 0.248316 1.952844 13 1 0 -1.077615 0.630841 2.733374 14 1 0 -2.220596 1.094380 1.452646 15 1 0 -2.504417 -0.360960 2.432949 16 8 0 -0.670472 -1.667684 -0.937962 17 1 0 0.317121 -1.429364 -0.833289 18 6 0 3.874558 -0.745210 0.304501 19 1 0 4.345329 0.153538 0.711028 20 1 0 3.992766 -1.557049 1.034682 21 1 0 4.361664 -1.054281 -0.624717 22 8 0 1.823721 -1.235479 -0.783726 23 8 0 1.811043 0.348062 0.787342 24 1 0 0.682788 2.188231 -1.700660 25 7 0 0.218408 1.979367 -0.822700 26 1 0 0.877287 1.427661 -0.241021 27 6 0 -0.178113 3.212176 -0.125593 28 1 0 -0.906614 3.755855 -0.727236 29 1 0 -0.643860 2.939777 0.821475 30 1 0 0.680746 3.854227 0.074910 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9584091 0.5959971 0.4741974 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.7262624047 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 836.7051420812 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= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000495 -0.000238 -0.000362 Ang= 0.08 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-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= 13738800. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2112. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2128 1633. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2112. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2139 1616. Error on total polarization charges = 0.00566 SCF Done: E(RwB97XD) = -649.903026699 A.U. after 14 cycles NFock= 14 Conv=0.67D-10 -V/T= 2.0035 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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.69D+01 1.55D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 3.78D+00 3.70D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 7.38D-02 2.73D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.68D-04 2.62D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.89D-06 1.62D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.43D-08 1.44D-05. 82 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.74D-11 1.57D-06. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.82D-13 1.02D-07. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.86D-15 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 641 with 93 vectors. Isotropic polarizability for W= 0.000000 119.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24867 -19.21494 -19.19095 -19.18942 -14.46878 Alpha occ. eigenvalues -- -14.43363 -10.42520 -10.37600 -10.32442 -10.31010 Alpha occ. eigenvalues -- -10.28131 -10.26356 -1.17481 -1.14124 -1.07186 Alpha occ. eigenvalues -- -1.04761 -1.03091 -1.02063 -0.85232 -0.81220 Alpha occ. eigenvalues -- -0.79741 -0.79304 -0.69532 -0.65462 -0.63518 Alpha occ. eigenvalues -- -0.62302 -0.59489 -0.57808 -0.57447 -0.55728 Alpha occ. eigenvalues -- -0.52904 -0.52372 -0.52173 -0.51736 -0.51180 Alpha occ. eigenvalues -- -0.50623 -0.48595 -0.48299 -0.48066 -0.46812 Alpha occ. eigenvalues -- -0.46598 -0.46264 -0.44363 -0.43232 -0.37062 Alpha occ. eigenvalues -- -0.36428 -0.34628 -0.33871 -0.33050 -0.32453 Alpha virt. eigenvalues -- 0.10241 0.11562 0.11914 0.13383 0.13895 Alpha virt. eigenvalues -- 0.15093 0.16688 0.17150 0.17905 0.18585 Alpha virt. eigenvalues -- 0.19727 0.20663 0.20836 0.21368 0.21991 Alpha virt. eigenvalues -- 0.23200 0.23980 0.24561 0.26290 0.27396 Alpha virt. eigenvalues -- 0.29094 0.30694 0.31481 0.33935 0.35494 Alpha virt. eigenvalues -- 0.36573 0.37743 0.38243 0.39357 0.40391 Alpha virt. eigenvalues -- 0.40448 0.41080 0.41867 0.42060 0.43857 Alpha virt. eigenvalues -- 0.45452 0.46903 0.48033 0.48500 0.51095 Alpha virt. eigenvalues -- 0.51394 0.52439 0.54555 0.55809 0.57056 Alpha virt. eigenvalues -- 0.58305 0.59670 0.60811 0.62375 0.62709 Alpha virt. eigenvalues -- 0.63442 0.64650 0.65527 0.66320 0.67118 Alpha virt. eigenvalues -- 0.67276 0.67650 0.67798 0.68421 0.69402 Alpha virt. eigenvalues -- 0.69833 0.71096 0.72187 0.75328 0.75751 Alpha virt. eigenvalues -- 0.77643 0.78290 0.80064 0.83680 0.84754 Alpha virt. eigenvalues -- 0.86766 0.87227 0.87954 0.89763 0.93348 Alpha virt. eigenvalues -- 0.93655 0.94504 0.96857 1.00881 1.02264 Alpha virt. eigenvalues -- 1.04428 1.06895 1.07975 1.11221 1.12371 Alpha virt. eigenvalues -- 1.13520 1.15476 1.17455 1.21440 1.22911 Alpha virt. eigenvalues -- 1.23408 1.25333 1.26277 1.27570 1.32359 Alpha virt. eigenvalues -- 1.32701 1.33737 1.39298 1.39597 1.43491 Alpha virt. eigenvalues -- 1.44993 1.46160 1.48063 1.50030 1.51047 Alpha virt. eigenvalues -- 1.51367 1.52117 1.52340 1.53598 1.54798 Alpha virt. eigenvalues -- 1.55966 1.56809 1.57883 1.58477 1.59192 Alpha virt. eigenvalues -- 1.59466 1.60115 1.61579 1.61769 1.62826 Alpha virt. eigenvalues -- 1.63741 1.65460 1.66220 1.66627 1.67368 Alpha virt. eigenvalues -- 1.69385 1.71640 1.73365 1.74301 1.76342 Alpha virt. eigenvalues -- 1.77786 1.79594 1.81957 1.82035 1.84832 Alpha virt. eigenvalues -- 1.86893 1.87679 1.89524 1.89826 1.92320 Alpha virt. eigenvalues -- 1.92975 1.93318 1.95062 1.96240 1.98220 Alpha virt. eigenvalues -- 2.00927 2.01645 2.01894 2.05763 2.08481 Alpha virt. eigenvalues -- 2.09507 2.12967 2.14040 2.15950 2.17726 Alpha virt. eigenvalues -- 2.19394 2.21620 2.22593 2.23699 2.25748 Alpha virt. eigenvalues -- 2.27275 2.30328 2.34037 2.38793 2.40569 Alpha virt. eigenvalues -- 2.42379 2.44547 2.45657 2.47274 2.47849 Alpha virt. eigenvalues -- 2.49231 2.49932 2.51250 2.53485 2.53825 Alpha virt. eigenvalues -- 2.55122 2.55438 2.56179 2.56906 2.57811 Alpha virt. eigenvalues -- 2.60321 2.62168 2.62736 2.63740 2.64229 Alpha virt. eigenvalues -- 2.64979 2.66363 2.67771 2.68812 2.71547 Alpha virt. eigenvalues -- 2.73361 2.73832 2.76634 2.79419 2.79824 Alpha virt. eigenvalues -- 2.82335 2.84471 2.85406 2.88345 2.90294 Alpha virt. eigenvalues -- 2.92032 2.96480 2.96955 3.00014 3.01738 Alpha virt. eigenvalues -- 3.02962 3.04318 3.07296 3.10619 3.14938 Alpha virt. eigenvalues -- 3.16070 3.16775 3.19961 3.22096 3.24731 Alpha virt. eigenvalues -- 3.26829 3.27402 3.29526 3.35181 3.39548 Alpha virt. eigenvalues -- 3.40057 3.42294 3.46211 3.46952 3.49342 Alpha virt. eigenvalues -- 3.57336 3.62669 3.65783 3.73281 3.74554 Alpha virt. eigenvalues -- 3.84225 3.86921 3.88027 3.88402 3.89174 Alpha virt. eigenvalues -- 3.89364 3.91098 3.95154 3.96159 3.99295 Alpha virt. eigenvalues -- 4.03181 4.10717 4.14975 4.24644 4.28597 Alpha virt. eigenvalues -- 4.64275 4.81142 4.91005 4.95750 4.98266 Alpha virt. eigenvalues -- 5.02662 5.05522 5.11914 5.15179 5.18867 Alpha virt. eigenvalues -- 5.25699 5.45529 5.49874 5.68633 5.77872 Alpha virt. eigenvalues -- 5.93889 5.99720 23.84972 23.93368 23.99717 Alpha virt. eigenvalues -- 24.02911 24.05677 24.07036 35.66919 35.73586 Alpha virt. eigenvalues -- 50.05507 50.08544 50.11642 50.16405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.705749 0.089900 -0.008783 -0.011241 0.342424 -0.023631 2 O 0.089900 8.276331 0.170045 0.295400 -0.039405 0.000105 3 H -0.008783 0.170045 0.349476 -0.013353 0.002767 -0.000227 4 H -0.011241 0.295400 -0.013353 0.443028 -0.002423 0.001113 5 C 0.342424 -0.039405 0.002767 -0.002423 4.916560 0.394963 6 H -0.023631 0.000105 -0.000227 0.001113 0.394963 0.519163 7 H -0.040762 0.004810 -0.000330 -0.000199 0.395598 -0.016024 8 H -0.022547 0.001685 -0.000083 -0.000184 0.398008 -0.019878 9 C 0.004247 -0.000342 0.000874 -0.000026 0.000081 -0.000003 10 N 0.384447 -0.053052 0.000738 0.004361 -0.072533 0.005529 11 H -0.031572 0.003520 0.000383 -0.000402 0.004039 -0.000126 12 C -0.057446 -0.003933 -0.000469 0.000103 -0.005335 0.000108 13 H 0.006071 -0.000095 -0.000104 0.000025 0.000085 0.000006 14 H -0.012999 0.015194 -0.001953 -0.000653 -0.003535 0.000189 15 H -0.005855 -0.000760 0.000131 0.000008 0.003976 -0.000047 16 O 0.384377 -0.050511 0.004675 0.007422 -0.057774 0.003288 17 H -0.035113 0.005347 0.000739 0.000074 0.002368 0.000201 18 C 0.000101 -0.000002 0.000043 -0.000000 0.000001 0.000000 19 H -0.000008 0.000000 -0.000012 0.000000 -0.000000 -0.000000 20 H 0.000004 0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H -0.000015 0.000000 0.000000 0.000000 -0.000000 -0.000000 22 O 0.002311 -0.000078 0.000559 -0.000049 0.000017 0.000012 23 O 0.001218 -0.000027 -0.000419 -0.000019 0.000004 0.000004 24 H -0.000041 0.002787 -0.007123 -0.000208 -0.000007 -0.000000 25 N 0.001129 -0.113717 0.192939 0.007793 0.000041 0.000028 26 H 0.002073 0.001208 -0.010218 0.000161 0.000024 -0.000005 27 C 0.000037 0.006426 -0.022225 -0.000403 -0.000010 -0.000001 28 H 0.000015 0.001987 -0.004451 0.000130 0.000004 -0.000001 29 H 0.000177 0.000170 -0.003261 -0.000018 -0.000005 -0.000001 30 H -0.000022 -0.000200 0.003486 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040762 -0.022547 0.004247 0.384447 -0.031572 -0.057446 2 O 0.004810 0.001685 -0.000342 -0.053052 0.003520 -0.003933 3 H -0.000330 -0.000083 0.000874 0.000738 0.000383 -0.000469 4 H -0.000199 -0.000184 -0.000026 0.004361 -0.000402 0.000103 5 C 0.395598 0.398008 0.000081 -0.072533 0.004039 -0.005335 6 H -0.016024 -0.019878 -0.000003 0.005529 -0.000126 0.000108 7 H 0.530617 -0.021044 -0.000002 0.002335 0.000021 -0.000805 8 H -0.021044 0.524025 0.000001 -0.003248 -0.000270 0.001689 9 C -0.000002 0.000001 4.537008 -0.001441 -0.008477 0.000385 10 N 0.002335 -0.003248 -0.001441 6.663039 0.343310 0.296581 11 H 0.000021 -0.000270 -0.008477 0.343310 0.419647 -0.032491 12 C -0.000805 0.001689 0.000385 0.296581 -0.032491 4.812594 13 H -0.000079 0.000493 0.000011 -0.020130 -0.011002 0.405774 14 H 0.000671 -0.000298 0.000014 -0.045926 0.003595 0.405043 15 H -0.000254 -0.001896 -0.000013 -0.035392 0.002888 0.413490 16 O 0.000668 0.003523 0.001774 -0.059157 -0.002861 0.003031 17 H -0.000282 -0.000172 -0.015367 0.000368 0.004886 -0.000429 18 C -0.000000 0.000000 0.327024 -0.000291 0.002458 0.000004 19 H -0.000000 -0.000000 -0.032278 0.000022 -0.000064 -0.000001 20 H 0.000000 -0.000000 -0.022353 0.000048 -0.000478 0.000000 21 H -0.000000 -0.000000 -0.033375 0.000009 -0.000043 -0.000000 22 O 0.000009 0.000011 0.491981 0.000455 -0.002127 0.000045 23 O -0.000001 0.000002 0.451859 -0.027860 0.066546 -0.000371 24 H -0.000001 -0.000001 0.000570 -0.000006 0.000128 0.000009 25 N 0.000035 0.000004 0.000963 -0.000241 -0.000130 0.000328 26 H -0.000005 -0.000001 -0.011643 0.001678 -0.002239 -0.000422 27 C -0.000001 0.000018 0.000253 -0.000385 -0.000314 -0.000525 28 H -0.000001 0.000010 -0.000024 0.000074 -0.000063 -0.000074 29 H -0.000002 -0.000023 -0.000008 0.000454 0.000095 0.001252 30 H 0.000000 0.000001 0.000060 -0.000007 -0.000046 0.000017 13 14 15 16 17 18 1 C 0.006071 -0.012999 -0.005855 0.384377 -0.035113 0.000101 2 O -0.000095 0.015194 -0.000760 -0.050511 0.005347 -0.000002 3 H -0.000104 -0.001953 0.000131 0.004675 0.000739 0.000043 4 H 0.000025 -0.000653 0.000008 0.007422 0.000074 -0.000000 5 C 0.000085 -0.003535 0.003976 -0.057774 0.002368 0.000001 6 H 0.000006 0.000189 -0.000047 0.003288 0.000201 0.000000 7 H -0.000079 0.000671 -0.000254 0.000668 -0.000282 -0.000000 8 H 0.000493 -0.000298 -0.001896 0.003523 -0.000172 0.000000 9 C 0.000011 0.000014 -0.000013 0.001774 -0.015367 0.327024 10 N -0.020130 -0.045926 -0.035392 -0.059157 0.000368 -0.000291 11 H -0.011002 0.003595 0.002888 -0.002861 0.004886 0.002458 12 C 0.405774 0.405043 0.413490 0.003031 -0.000429 0.000004 13 H 0.525795 -0.026899 -0.021280 -0.000175 0.000008 0.000004 14 H -0.026899 0.579943 -0.039774 0.000119 0.000060 -0.000002 15 H -0.021280 -0.039774 0.545410 0.000001 -0.000058 -0.000001 16 O -0.000175 0.000119 0.000001 7.877354 0.297040 -0.000156 17 H 0.000008 0.000060 -0.000058 0.297040 0.335574 0.002442 18 C 0.000004 -0.000002 -0.000001 -0.000156 0.002442 5.010775 19 H -0.000001 0.000000 0.000000 0.000009 -0.000182 0.382607 20 H -0.000001 0.000000 0.000000 0.000016 -0.000151 0.390547 21 H -0.000000 0.000000 0.000000 0.000017 0.000015 0.388302 22 O 0.000015 -0.000011 -0.000001 -0.045536 0.104965 -0.090631 23 O 0.001175 -0.000171 -0.000083 -0.000143 0.001374 -0.085487 24 H 0.000001 -0.000037 0.000001 -0.000081 0.000134 0.000032 25 N 0.000006 0.000581 0.000001 -0.000480 -0.000198 -0.000283 26 H 0.000098 -0.000701 0.000066 -0.000380 0.001104 0.001221 27 C 0.000050 0.000879 0.000032 0.000012 -0.000034 0.000019 28 H 0.000006 0.000028 -0.000002 0.000006 -0.000012 -0.000001 29 H 0.000505 -0.000748 0.000127 -0.000014 0.000026 0.000006 30 H -0.000012 0.000160 -0.000003 0.000001 -0.000010 -0.000012 19 20 21 22 23 24 1 C -0.000008 0.000004 -0.000015 0.002311 0.001218 -0.000041 2 O 0.000000 0.000000 0.000000 -0.000078 -0.000027 0.002787 3 H -0.000012 0.000000 0.000000 0.000559 -0.000419 -0.007123 4 H 0.000000 -0.000000 0.000000 -0.000049 -0.000019 -0.000208 5 C -0.000000 0.000000 -0.000000 0.000017 0.000004 -0.000007 6 H -0.000000 -0.000000 -0.000000 0.000012 0.000004 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000011 0.000002 -0.000001 9 C -0.032278 -0.022353 -0.033375 0.491981 0.451859 0.000570 10 N 0.000022 0.000048 0.000009 0.000455 -0.027860 -0.000006 11 H -0.000064 -0.000478 -0.000043 -0.002127 0.066546 0.000128 12 C -0.000001 0.000000 -0.000000 0.000045 -0.000371 0.000009 13 H -0.000001 -0.000001 -0.000000 0.000015 0.001175 0.000001 14 H 0.000000 0.000000 0.000000 -0.000011 -0.000171 -0.000037 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000083 0.000001 16 O 0.000009 0.000016 0.000017 -0.045536 -0.000143 -0.000081 17 H -0.000182 -0.000151 0.000015 0.104965 0.001374 0.000134 18 C 0.382607 0.390547 0.388302 -0.090631 -0.085487 0.000032 19 H 0.551757 -0.018358 -0.020831 0.004454 0.009918 -0.000022 20 H -0.018358 0.529256 -0.018095 0.000796 0.000778 -0.000001 21 H -0.020831 -0.018095 0.542951 0.008693 0.003651 -0.000001 22 O 0.004454 0.000796 0.008693 8.129050 -0.098163 0.000265 23 O 0.009918 0.000778 0.003651 -0.098163 8.179404 0.000021 24 H -0.000022 -0.000001 -0.000001 0.000265 0.000021 0.437279 25 N -0.000004 -0.000004 0.000059 0.000957 -0.035416 0.360745 26 H 0.000140 0.000092 -0.000461 0.001223 0.070074 -0.018298 27 C -0.000001 -0.000000 -0.000002 0.000011 0.001173 -0.029159 28 H 0.000000 -0.000000 0.000000 -0.000002 -0.000055 -0.004841 29 H -0.000002 -0.000000 -0.000000 -0.000005 0.000580 0.006795 30 H 0.000015 0.000000 0.000000 -0.000003 0.000296 -0.005265 25 26 27 28 29 30 1 C 0.001129 0.002073 0.000037 0.000015 0.000177 -0.000022 2 O -0.113717 0.001208 0.006426 0.001987 0.000170 -0.000200 3 H 0.192939 -0.010218 -0.022225 -0.004451 -0.003261 0.003486 4 H 0.007793 0.000161 -0.000403 0.000130 -0.000018 -0.000000 5 C 0.000041 0.000024 -0.000010 0.000004 -0.000005 0.000000 6 H 0.000028 -0.000005 -0.000001 -0.000001 -0.000001 0.000000 7 H 0.000035 -0.000005 -0.000001 -0.000001 -0.000002 0.000000 8 H 0.000004 -0.000001 0.000018 0.000010 -0.000023 0.000001 9 C 0.000963 -0.011643 0.000253 -0.000024 -0.000008 0.000060 10 N -0.000241 0.001678 -0.000385 0.000074 0.000454 -0.000007 11 H -0.000130 -0.002239 -0.000314 -0.000063 0.000095 -0.000046 12 C 0.000328 -0.000422 -0.000525 -0.000074 0.001252 0.000017 13 H 0.000006 0.000098 0.000050 0.000006 0.000505 -0.000012 14 H 0.000581 -0.000701 0.000879 0.000028 -0.000748 0.000160 15 H 0.000001 0.000066 0.000032 -0.000002 0.000127 -0.000003 16 O -0.000480 -0.000380 0.000012 0.000006 -0.000014 0.000001 17 H -0.000198 0.001104 -0.000034 -0.000012 0.000026 -0.000010 18 C -0.000283 0.001221 0.000019 -0.000001 0.000006 -0.000012 19 H -0.000004 0.000140 -0.000001 0.000000 -0.000002 0.000015 20 H -0.000004 0.000092 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000059 -0.000461 -0.000002 0.000000 -0.000000 0.000000 22 O 0.000957 0.001223 0.000011 -0.000002 -0.000005 -0.000003 23 O -0.035416 0.070074 0.001173 -0.000055 0.000580 0.000296 24 H 0.360745 -0.018298 -0.029159 -0.004841 0.006795 -0.005265 25 N 6.564251 0.317029 0.267188 -0.027655 -0.030307 -0.024585 26 H 0.317029 0.408244 -0.031887 0.006793 -0.005488 -0.006128 27 C 0.267188 -0.031887 4.811431 0.410107 0.408751 0.411782 28 H -0.027655 0.006793 0.410107 0.522810 -0.022946 -0.025111 29 H -0.030307 -0.005488 0.408751 -0.022946 0.519307 -0.025041 30 H -0.024585 -0.006128 0.411782 -0.025111 -0.025041 0.526371 Mulliken charges: 1 1 C 0.325760 2 O -0.612792 3 H 0.346157 4 H 0.269560 5 C -0.279934 6 H 0.135237 7 H 0.145027 8 H 0.140176 9 C 0.308248 10 N -0.383779 11 H 0.241191 12 C -0.238153 13 H 0.139650 14 H 0.127232 15 H 0.139287 16 O -0.366066 17 H 0.295282 18 C -0.328719 19 H 0.122840 20 H 0.137904 21 H 0.129125 22 O -0.509222 23 O -0.539862 24 H 0.256328 25 N -0.481056 26 H 0.276647 27 C -0.233220 28 H 0.143268 29 H 0.149626 30 H 0.144257 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.325760 2 O -0.343232 5 C 0.140506 9 C 0.308248 10 N -0.142588 12 C 0.168017 16 O -0.070784 18 C 0.061150 22 O -0.509222 23 O -0.539862 25 N 0.398077 27 C 0.203931 APT charges: 1 1 C 1.723257 2 O -1.258980 3 H 0.807674 4 H 0.244594 5 C -0.075501 6 H 0.026179 7 H 0.002436 8 H 0.025917 9 C 1.407978 10 N -0.953213 11 H 0.388035 12 C 0.373647 13 H 0.013684 14 H -0.035199 15 H -0.024554 16 O -1.133187 17 H 0.763304 18 C -0.095874 19 H -0.002248 20 H 0.007429 21 H 0.001687 22 O -1.158950 23 O -1.229027 24 H 0.182493 25 N -0.726423 26 H 0.425900 27 C 0.300083 28 H -0.000525 29 H 0.015941 30 H -0.016557 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723257 2 O -1.014386 5 C -0.020968 9 C 1.407978 10 N -0.565178 12 C 0.327578 16 O -0.369883 18 C -0.089006 22 O -1.158950 23 O -1.229027 25 N 0.689644 27 C 0.298942 Electronic spatial extent (au): = 2688.9274 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8493 Y= 5.1269 Z= -0.4627 Tot= 5.8837 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.4847 YY= -68.6098 ZZ= -70.8257 XY= 4.5510 XZ= -2.0930 YZ= -7.1126 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5113 YY= 2.3636 ZZ= 0.1477 XY= 4.5510 XZ= -2.0930 YZ= -7.1126 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.8138 YYY= 44.7787 ZZZ= -18.6797 XYY= -2.2813 XXY= -10.3542 XXZ= -0.3110 XZZ= -13.4349 YZZ= 12.4092 YYZ= -3.6863 XYZ= -10.8357 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1888.4079 YYYY= -967.1747 ZZZZ= -431.0058 XXXY= 21.9505 XXXZ= 3.7868 YYYX= 11.9760 YYYZ= -36.4133 ZZZX= 13.5419 ZZZY= -14.6372 XXYY= -490.5574 XXZZ= -386.8201 YYZZ= -247.4152 XXYZ= -12.8312 YYXZ= 2.4961 ZZXY= 2.8680 N-N= 8.367051420812D+02 E-N=-3.197757099247D+03 KE= 6.476581152124D+02 Exact polarizability: 129.633 1.650 117.064 1.940 4.899 110.859 Approx polarizability: 110.444 -0.192 108.824 2.531 7.775 109.946 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000677 0.000001690 -0.000000521 2 8 0.000001373 -0.000000836 -0.000001187 3 1 0.000001148 0.000002949 -0.000002927 4 1 -0.000000096 0.000001272 0.000001026 5 6 -0.000000135 0.000000903 -0.000001429 6 1 0.000000505 0.000000872 -0.000000351 7 1 -0.000000611 0.000001249 -0.000001607 8 1 0.000000976 0.000000022 -0.000000881 9 6 -0.000087270 -0.000099036 0.000052698 10 7 0.000001893 0.000000669 -0.000001084 11 1 -0.000006543 -0.000003049 0.000001479 12 6 -0.000000664 0.000001004 -0.000000906 13 1 -0.000000485 -0.000000716 -0.000000916 14 1 0.000001079 -0.000001740 0.000000088 15 1 0.000000419 -0.000000297 -0.000002005 16 8 0.000008767 0.000001982 0.000002400 17 1 -0.000011424 0.000001659 -0.000005334 18 6 0.001648550 -0.000946741 0.000638991 19 1 -0.000825807 -0.001858145 -0.000694228 20 1 0.000051787 0.001945320 -0.001976833 21 1 -0.000829800 0.000907097 0.002037519 22 8 0.000008010 0.000028544 -0.000018810 23 8 0.000033730 0.000016039 -0.000029337 24 1 -0.000004657 0.000000062 0.000008965 25 7 0.000004396 0.000005191 0.000000834 26 1 -0.000001503 0.000004345 -0.000003142 27 6 -0.000003853 -0.000004579 -0.000000465 28 1 0.000005819 -0.000005516 0.000005294 29 1 0.000004557 0.000000157 -0.000007872 30 1 0.000000518 -0.000000371 0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.002037519 RMS 0.000494650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07310 0.00019 0.00031 0.00070 0.00082 Eigenvalues --- 0.00100 0.00128 0.00139 0.00159 0.00210 Eigenvalues --- 0.00243 0.00292 0.00427 0.00616 0.00785 Eigenvalues --- 0.00866 0.01142 0.01375 0.01439 0.01748 Eigenvalues --- 0.02361 0.02887 0.03178 0.03405 0.03907 Eigenvalues --- 0.04335 0.04494 0.04771 0.04955 0.05280 Eigenvalues --- 0.05687 0.06478 0.07146 0.07845 0.08157 Eigenvalues --- 0.08305 0.08905 0.09550 0.09611 0.09802 Eigenvalues --- 0.09964 0.10212 0.10453 0.10647 0.11407 Eigenvalues --- 0.11911 0.12705 0.13462 0.14572 0.15368 Eigenvalues --- 0.15745 0.17341 0.17664 0.19268 0.21484 Eigenvalues --- 0.23087 0.23752 0.24295 0.28993 0.32596 Eigenvalues --- 0.39555 0.40732 0.44277 0.53192 0.62298 Eigenvalues --- 0.64744 0.65108 0.72679 0.76444 0.77484 Eigenvalues --- 0.80831 0.82945 0.83610 0.85108 0.86186 Eigenvalues --- 0.87005 0.89738 0.94244 1.05919 1.07626 Eigenvalues --- 1.10012 1.11152 1.16545 1.37643 Eigenvectors required to have negative eigenvalues: X3 Y2 Y1 Y3 Z1 1 0.59282 -0.41040 0.33858 0.30346 -0.28992 Z2 Z3 Y4 Z4 X17 1 0.22735 0.14340 -0.13338 0.10622 -0.09533 RFO step: Lambda0=7.467746976D-10 Lambda=-5.40367659D-05. Linear search not attempted -- option 19 set. B after Tr= -0.000075 -0.000276 -0.000020 Rot= 1.000000 0.000020 0.000013 0.000030 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.85626 -0.00000 0.00000 -0.00009 -0.00026 -2.85652 Y1 -1.58660 0.00000 0.00000 0.00042 0.00031 -1.58629 Z1 -0.21736 -0.00000 0.00000 -0.00059 -0.00062 -0.21797 X2 -3.26991 0.00000 0.00000 -0.00029 -0.00023 -3.27014 Y2 1.25426 -0.00000 0.00000 0.00070 0.00054 1.25480 Z2 -2.24852 -0.00000 0.00000 -0.00035 -0.00050 -2.24902 X3 -1.21613 0.00000 0.00000 -0.00025 -0.00012 -1.21625 Y3 2.46522 0.00000 0.00000 0.00115 0.00086 2.46608 Z3 -2.17433 -0.00000 0.00000 -0.00107 -0.00122 -2.17555 X4 -3.49395 -0.00000 0.00000 -0.00091 -0.00085 -3.49480 Y4 0.56461 0.00000 0.00000 0.00083 0.00061 0.56523 Z4 -3.91171 0.00000 0.00000 -0.00031 -0.00044 -3.91215 X5 -5.58215 -0.00000 0.00000 -0.00018 -0.00039 -5.58254 Y5 -2.38583 0.00000 0.00000 0.00072 0.00078 -2.38505 Z5 -0.14019 -0.00000 0.00000 -0.00041 -0.00047 -0.14067 X6 -6.16099 0.00000 0.00000 -0.00034 -0.00055 -6.16154 Y6 -2.99811 0.00000 0.00000 0.00079 0.00080 -2.99730 Z6 -2.01722 -0.00000 0.00000 -0.00038 -0.00043 -2.01765 X7 -5.75158 -0.00000 0.00000 -0.00026 -0.00060 -5.75218 Y7 -3.98146 0.00000 0.00000 0.00071 0.00083 -3.98063 Z7 1.16145 -0.00000 0.00000 -0.00043 -0.00044 1.16101 X8 -6.80571 0.00000 0.00000 0.00002 -0.00012 -6.80583 Y8 -0.85748 0.00000 0.00000 0.00084 0.00099 -0.85649 Z8 0.48419 -0.00000 0.00000 -0.00033 -0.00048 0.48371 X9 4.46672 -0.00009 0.00000 -0.00012 -0.00027 4.46645 Y9 -1.16390 -0.00010 0.00000 -0.00234 -0.00287 -1.16678 Z9 0.23712 0.00005 0.00000 0.00057 0.00071 0.23782 X10 -1.82442 0.00000 0.00000 0.00022 0.00006 -1.82436 Y10 -0.63076 0.00000 0.00000 0.00018 0.00009 -0.63067 Z10 1.93240 -0.00000 0.00000 -0.00064 -0.00068 1.93172 X11 0.07340 -0.00001 0.00000 0.00011 -0.00003 0.07337 Y11 -0.26211 -0.00000 0.00000 0.00062 0.00041 -0.26170 Z11 1.84420 0.00000 0.00000 -0.00122 -0.00123 1.84297 X12 -3.24998 -0.00000 0.00000 0.00028 0.00018 -3.24979 Y12 1.08359 0.00000 0.00000 -0.00031 -0.00025 1.08334 Z12 3.52780 -0.00000 0.00000 -0.00008 -0.00022 3.52758 X13 -1.97768 -0.00000 0.00000 0.00042 0.00033 -1.97734 Y13 1.82508 -0.00000 0.00000 -0.00045 -0.00041 1.82466 Z13 4.96783 -0.00000 0.00000 -0.00013 -0.00027 4.96756 X14 -4.04121 0.00000 0.00000 -0.00010 -0.00008 -4.04129 Y14 2.66834 -0.00000 0.00000 -0.00019 -0.00013 2.66821 Z14 2.45371 0.00000 0.00000 0.00039 0.00016 2.45387 X15 -4.79177 0.00000 0.00000 0.00057 0.00039 -4.79139 Y15 0.10514 -0.00000 0.00000 -0.00071 -0.00051 0.10462 Z15 4.49078 -0.00000 0.00000 -0.00003 -0.00017 4.49061 X16 -1.43091 0.00001 0.00000 -0.00037 -0.00059 -1.43149 Y16 -3.05855 0.00000 0.00000 0.00044 0.00019 -3.05837 Z16 -1.62332 0.00000 0.00000 -0.00085 -0.00078 -1.62410 X17 0.45985 -0.00001 0.00000 -0.00011 -0.00032 0.45953 Y17 -2.72500 0.00000 0.00000 -0.00187 -0.00223 -2.72723 Z17 -1.42647 -0.00001 0.00000 0.00095 0.00105 -1.42542 X18 7.22999 0.00165 0.00000 0.00057 0.00037 7.23036 Y18 -1.74573 -0.00095 0.00000 0.00108 0.00039 -1.74534 Z18 0.74004 0.00064 0.00000 0.00076 0.00099 0.74103 X19 8.22726 -0.00083 0.00000 -0.00114 -0.00125 8.22601 Y19 -0.06113 -0.00186 0.00000 -0.00214 -0.00286 -0.06399 Z19 1.39861 -0.00069 0.00000 -0.00756 -0.00737 1.39125 X20 7.32833 0.00005 0.00000 0.00493 0.00461 7.33294 Y20 -3.18628 0.00195 0.00000 0.01187 0.01124 -3.17504 Z20 2.23089 -0.00198 0.00000 -0.00061 -0.00032 2.23057 X21 8.12847 -0.00083 0.00000 -0.00052 -0.00073 8.12775 Y21 -2.51927 0.00091 0.00000 -0.00003 -0.00084 -2.52011 Z21 -0.95295 0.00204 0.00000 0.00903 0.00931 -0.94364 X22 3.32426 0.00001 0.00000 0.00006 -0.00013 3.32412 Y22 -2.55043 0.00003 0.00000 -0.00642 -0.00695 -2.55737 Z22 -1.31050 -0.00002 0.00000 0.00423 0.00439 -1.30611 X23 3.47438 0.00003 0.00000 -0.00034 -0.00041 3.47397 Y23 0.64625 0.00002 0.00000 0.00047 0.00004 0.64630 Z23 1.43329 -0.00003 0.00000 -0.00377 -0.00373 1.42956 X24 1.64895 -0.00000 0.00000 -0.00203 -0.00178 1.64717 Y24 3.90842 0.00000 0.00000 0.00351 0.00299 3.91141 Z24 -3.54363 0.00001 0.00000 -0.00209 -0.00222 -3.54586 X25 0.72577 0.00000 0.00000 -0.00043 -0.00023 0.72554 Y25 3.69812 0.00001 0.00000 0.00115 0.00075 3.69887 Z25 -1.87570 0.00000 0.00000 -0.00153 -0.00168 -1.87738 X26 1.88116 -0.00000 0.00000 0.00072 0.00083 1.88198 Y26 2.65543 0.00000 0.00000 -0.00005 -0.00047 2.65496 Z26 -0.68265 -0.00000 0.00000 -0.00365 -0.00373 -0.68638 X27 0.12591 -0.00000 0.00000 0.00008 0.00040 0.12631 Y27 6.16438 -0.00000 0.00000 -0.00045 -0.00077 6.16361 Z27 -0.74344 -0.00000 0.00000 0.00216 0.00190 -0.74154 X28 -1.16132 0.00001 0.00000 -0.00165 -0.00124 -1.16256 Y28 7.19831 -0.00001 0.00000 0.00064 0.00036 7.19866 Z28 -1.97528 0.00001 0.00000 0.00493 0.00460 -1.97069 X29 -0.80987 0.00000 0.00000 0.00230 0.00255 -0.80731 Y29 5.84438 0.00000 0.00000 -0.00300 -0.00318 5.84120 Z29 1.06337 -0.00001 0.00000 0.00282 0.00255 1.06592 X30 1.82537 0.00000 0.00000 0.00010 0.00048 1.82585 Y30 7.28709 -0.00000 0.00000 -0.00033 -0.00073 7.28636 Z30 -0.42539 0.00000 0.00000 0.00161 0.00135 -0.42404 Item Value Threshold Converged? Maximum Force 0.002038 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.011242 0.001800 NO RMS Displacement 0.002355 0.001200 NO Predicted change in Energy=-2.703798D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511603 -0.839426 -0.115346 2 8 0 -1.730485 0.664009 -1.190131 3 1 0 -0.643613 1.304993 -1.151251 4 1 0 -1.849370 0.299106 -2.070219 5 6 0 -2.954156 -1.262112 -0.074437 6 1 0 -3.260544 -1.586105 -1.067694 7 1 0 -3.043924 -2.106459 0.614382 8 1 0 -3.601490 -0.453233 0.255966 9 6 0 2.363542 -0.617431 0.125851 10 7 0 -0.965411 -0.333734 1.022220 11 1 0 0.038824 -0.138486 0.975256 12 6 0 -1.719716 0.573278 1.866713 13 1 0 -1.046364 0.965571 2.628721 14 1 0 -2.138557 1.411958 1.298533 15 1 0 -2.535493 0.055365 2.376327 16 8 0 -0.757513 -1.618419 -0.859437 17 1 0 0.243171 -1.443186 -0.754302 18 6 0 3.826142 -0.923593 0.392137 19 1 0 4.353016 -0.033862 0.736215 20 1 0 3.880426 -1.680157 1.180366 21 1 0 4.301018 -1.333586 -0.499354 22 8 0 1.759050 -1.353305 -0.691163 23 8 0 1.838347 0.342006 0.756489 24 1 0 0.871646 2.069832 -1.876386 25 7 0 0.383938 1.957360 -0.993464 26 1 0 0.995903 1.404944 -0.363214 27 6 0 0.066840 3.261641 -0.392408 28 1 0 -0.615201 3.809369 -1.042842 29 1 0 -0.427212 3.091029 0.564061 30 1 0 0.966197 3.855775 -0.224392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.861019 0.000000 3 H 2.534766 1.262403 0.000000 4 H 2.287328 0.960126 1.819384 0.000000 5 C 1.503760 2.540096 3.617756 2.764254 0.000000 6 H 2.126803 2.723800 3.900481 2.559392 1.088762 7 H 2.117990 3.557651 4.529564 3.797471 1.093367 8 H 2.157463 2.615357 3.717614 3.007836 1.087425 9 C 3.888985 4.487199 3.790737 4.838532 5.360376 10 N 1.359451 2.544667 2.740977 3.277964 2.453497 11 H 2.021028 2.909184 2.659207 3.609942 3.364865 12 C 2.442867 3.058209 3.286565 3.948596 2.942883 13 H 3.317283 3.891348 3.816491 4.813422 3.988647 14 H 2.731457 2.630475 2.871888 3.559572 3.114627 15 H 2.838562 3.706496 4.193398 4.505768 2.813765 16 O 1.314972 2.503101 2.940147 2.516952 2.359749 17 H 1.962657 2.919852 2.914866 3.024227 3.273821 18 C 5.362475 5.991673 5.227557 6.306316 6.804757 19 H 5.980623 6.419254 5.506484 6.815903 7.453892 20 H 5.608893 6.526614 5.900381 6.878543 6.961379 21 H 5.846214 6.391134 5.642380 6.554432 7.267958 22 O 3.360477 4.061450 3.612619 4.201542 4.754259 23 O 3.657600 4.077937 3.275201 4.646651 5.121690 24 H 4.152700 3.036176 1.845755 3.252225 5.383830 25 N 3.490871 2.486406 1.227331 2.982762 4.727841 26 H 3.374347 2.943801 1.821814 3.497473 4.774886 27 C 4.403067 3.257979 2.215640 3.906856 5.449024 28 H 4.824425 3.340485 2.506883 3.860132 5.668195 29 H 4.133518 3.265905 2.485770 4.093506 5.073752 30 H 5.310018 4.288602 3.155479 4.897385 6.448598 6 7 8 9 10 6 H 0.000000 7 H 1.773998 0.000000 8 H 1.775307 1.781150 0.000000 9 C 5.830370 5.629969 5.968710 0.000000 10 N 3.347209 2.762083 2.747788 3.459175 0.000000 11 H 4.141868 3.675117 3.724021 2.520950 1.024117 12 C 3.955733 3.240810 2.681288 4.595800 1.450797 13 H 5.007706 4.181528 3.764524 4.516382 2.067750 14 H 3.980736 3.696892 2.589606 5.075677 2.121334 15 H 3.883478 2.834861 2.427129 5.433032 2.109540 16 O 2.511887 2.763693 3.269554 3.422536 2.287853 17 H 3.520605 3.621908 4.096592 2.439777 2.418179 18 C 7.265751 6.974695 7.443755 1.517841 4.868667 19 H 7.976831 7.682788 7.980017 2.161274 5.334547 20 H 7.487060 6.960510 7.637992 2.131274 5.031899 21 H 7.587094 7.468997 7.987188 2.158142 5.572268 22 O 5.039077 5.033910 5.517479 1.254764 3.376078 23 O 5.748386 5.463675 5.520394 1.262559 2.896256 24 H 5.576276 6.243157 5.560731 3.668254 4.189729 25 N 5.083690 5.554280 4.822414 3.435295 3.336591 26 H 5.249762 5.441125 4.997222 2.489904 2.964655 27 C 5.918457 6.285457 5.260924 4.537690 3.999179 28 H 6.009126 6.606217 5.364196 5.462171 4.642459 29 H 5.706660 5.819243 4.767888 4.661868 3.496937 30 H 6.941941 7.234144 6.297782 4.699448 4.778821 11 12 13 14 15 11 H 0.000000 12 C 2.096131 0.000000 13 H 2.265065 1.089932 0.000000 14 H 2.692466 1.096194 1.778074 0.000000 15 H 2.937292 1.092443 1.763429 1.777510 0.000000 16 O 2.488062 3.627845 4.350596 3.968287 4.053755 17 H 2.176091 3.845617 4.348546 4.247188 4.446062 18 C 3.911546 5.930559 5.684413 6.469465 6.735411 19 H 4.322076 6.206828 5.808076 6.674363 7.081630 20 H 4.144482 6.075412 5.776753 6.767814 6.753249 21 H 4.665730 6.744156 6.607985 7.227624 7.545635 22 O 2.685501 4.728241 4.926374 5.176573 5.462321 23 O 1.875370 3.734420 3.495088 4.153838 4.672955 24 H 3.701638 4.792246 5.019376 4.424277 5.809668 25 N 2.896124 3.810729 4.018661 3.451622 4.847283 26 H 2.256031 3.610931 3.649051 3.547716 4.668747 27 C 3.664990 3.939886 3.954539 3.338321 4.971744 28 H 4.481743 4.489738 4.664060 3.681063 5.428699 29 H 3.288774 3.115532 3.027167 2.507475 4.116359 30 H 4.272387 4.728809 4.532541 4.234506 5.785212 16 17 18 19 20 16 O 0.000000 17 H 1.021337 0.000000 18 C 4.801991 3.797628 0.000000 19 H 5.583407 4.593328 1.089774 0.000000 20 H 5.067059 4.126587 1.093911 1.769434 0.000000 21 H 5.079324 4.067325 1.090119 1.794051 1.765918 22 O 2.536078 1.519853 2.372985 3.241450 2.847752 23 O 3.632213 2.830898 2.384496 2.542686 2.904980 24 H 4.158310 3.741036 4.778685 4.834372 5.697272 25 N 3.755938 3.411851 4.697717 4.765537 5.493861 26 H 3.530075 2.971767 3.742043 3.814331 4.496772 27 C 4.971183 4.722018 5.680144 5.523173 6.437269 28 H 5.432750 5.330046 6.647226 6.528296 7.435605 29 H 4.930958 4.769340 5.851304 5.713595 6.457538 30 H 5.774189 5.374249 5.603726 5.246197 6.411912 21 22 23 24 25 21 H 0.000000 22 O 2.549271 0.000000 23 O 3.232569 2.230709 0.000000 24 H 5.023949 3.729625 3.294225 0.000000 25 N 5.139844 3.597613 2.790521 1.014918 0.000000 26 H 4.294399 2.880604 1.758773 1.657469 1.037729 27 C 6.249465 4.924485 3.603119 2.066473 1.470703 28 H 7.135445 5.693325 4.613035 2.435467 2.104912 29 H 6.562334 5.109543 3.567479 2.947144 2.090228 30 H 6.174634 5.289707 3.750912 2.434669 2.129431 26 27 28 29 30 26 H 0.000000 27 C 2.076375 0.000000 28 H 2.973014 1.090069 0.000000 29 H 2.393320 1.089968 1.770166 0.000000 30 H 2.454939 1.090902 1.781245 1.774284 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463616 -0.999594 -0.129677 2 8 0 -1.805109 0.558368 -1.088596 3 1 0 -0.764889 1.269961 -1.016208 4 1 0 -1.913657 0.250534 -1.991534 5 6 0 -2.872382 -1.524870 -0.102120 6 1 0 -3.172764 -1.797057 -1.112609 7 1 0 -2.891262 -2.421005 0.524007 8 1 0 -3.568504 -0.789681 0.294621 9 6 0 2.390349 -0.522709 0.079461 10 7 0 -0.934160 -0.540142 1.035092 11 1 0 0.053112 -0.271634 0.990217 12 6 0 -1.734845 0.247983 1.953010 13 1 0 -1.077214 0.630726 2.733383 14 1 0 -2.220776 1.093874 1.453028 15 1 0 -2.503669 -0.361670 2.433286 16 8 0 -0.670292 -1.667626 -0.938085 17 1 0 0.317477 -1.430271 -0.832704 18 6 0 3.875100 -0.743337 0.304579 19 1 0 4.344791 0.154162 0.706442 20 1 0 3.995536 -1.549157 1.034504 21 1 0 4.361724 -1.053308 -0.620340 22 8 0 1.824316 -1.238442 -0.781798 23 8 0 1.810818 0.349193 0.785140 24 1 0 0.680711 2.190210 -1.701913 25 7 0 0.217441 1.980101 -0.823679 26 1 0 0.877190 1.428153 -0.243191 27 6 0 -0.179002 3.211906 -0.124781 28 1 0 -0.908672 3.755703 -0.724879 29 1 0 -0.643279 2.938192 0.822613 30 1 0 0.679689 3.854326 0.075257 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9583685 0.5960146 0.4741229 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.7483322885 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 836.7272182506 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= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000082 -0.000050 -0.000119 Ang= 0.02 deg. 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= 13751643. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2103. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2138 413. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 2103. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2128 1509. Error on total polarization charges = 0.00565 SCF Done: E(RwB97XD) = -649.903053591 A.U. after 13 cycles NFock= 13 Conv=0.56D-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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.69D+01 1.56D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 3.78D+00 3.73D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 7.39D-02 2.74D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.68D-04 2.62D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.89D-06 1.62D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.43D-08 1.42D-05. 82 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.72D-11 1.55D-06. 16 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.80D-13 1.01D-07. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.85D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.36D-15 Solved reduced A of dimension 641 with 93 vectors. Isotropic polarizability for W= 0.000000 119.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24864 -19.21489 -19.19094 -19.18937 -14.46877 Alpha occ. eigenvalues -- -14.43361 -10.42518 -10.37596 -10.32442 -10.31009 Alpha occ. eigenvalues -- -10.28130 -10.26234 -1.17479 -1.14121 -1.07182 Alpha occ. eigenvalues -- -1.04759 -1.03091 -1.02061 -0.85230 -0.81284 Alpha occ. eigenvalues -- -0.79741 -0.79304 -0.69534 -0.65460 -0.63523 Alpha occ. eigenvalues -- -0.62306 -0.59506 -0.57808 -0.57446 -0.55727 Alpha occ. eigenvalues -- -0.52910 -0.52391 -0.52188 -0.51739 -0.51180 Alpha occ. eigenvalues -- -0.50625 -0.48596 -0.48306 -0.48066 -0.46811 Alpha occ. eigenvalues -- -0.46600 -0.46287 -0.44384 -0.43249 -0.37057 Alpha occ. eigenvalues -- -0.36425 -0.34625 -0.33868 -0.33051 -0.32452 Alpha virt. eigenvalues -- 0.10243 0.11568 0.11934 0.13388 0.13897 Alpha virt. eigenvalues -- 0.15128 0.16693 0.17152 0.17908 0.18587 Alpha virt. eigenvalues -- 0.19730 0.20679 0.20876 0.21375 0.22028 Alpha virt. eigenvalues -- 0.23201 0.23978 0.24562 0.26290 0.27400 Alpha virt. eigenvalues -- 0.29097 0.30708 0.31485 0.33941 0.35498 Alpha virt. eigenvalues -- 0.36576 0.37746 0.38246 0.39362 0.40428 Alpha virt. eigenvalues -- 0.40459 0.41088 0.41878 0.42088 0.43859 Alpha virt. eigenvalues -- 0.45453 0.46904 0.48040 0.48521 0.51101 Alpha virt. eigenvalues -- 0.51402 0.52452 0.54559 0.55822 0.57057 Alpha virt. eigenvalues -- 0.58363 0.59687 0.60850 0.62378 0.62716 Alpha virt. eigenvalues -- 0.63448 0.64852 0.65528 0.66322 0.67156 Alpha virt. eigenvalues -- 0.67306 0.67753 0.67834 0.68458 0.69407 Alpha virt. eigenvalues -- 0.69838 0.71118 0.72228 0.75333 0.75773 Alpha virt. eigenvalues -- 0.77646 0.78299 0.80068 0.83682 0.84760 Alpha virt. eigenvalues -- 0.86772 0.87199 0.87962 0.89748 0.93305 Alpha virt. eigenvalues -- 0.93658 0.94521 0.96845 1.00889 1.02266 Alpha virt. eigenvalues -- 1.04432 1.06886 1.07958 1.11227 1.12386 Alpha virt. eigenvalues -- 1.13515 1.15465 1.17457 1.21439 1.22908 Alpha virt. eigenvalues -- 1.23399 1.25358 1.26272 1.27575 1.32386 Alpha virt. eigenvalues -- 1.32691 1.33744 1.39305 1.39597 1.43497 Alpha virt. eigenvalues -- 1.45019 1.46168 1.48069 1.50042 1.51056 Alpha virt. eigenvalues -- 1.51392 1.52143 1.52375 1.53638 1.54816 Alpha virt. eigenvalues -- 1.56081 1.56860 1.57942 1.58492 1.59301 Alpha virt. eigenvalues -- 1.59490 1.60124 1.61581 1.61800 1.62816 Alpha virt. eigenvalues -- 1.63740 1.65477 1.66219 1.66639 1.67377 Alpha virt. eigenvalues -- 1.69397 1.71653 1.73369 1.74300 1.76346 Alpha virt. eigenvalues -- 1.77784 1.79625 1.81959 1.82061 1.84878 Alpha virt. eigenvalues -- 1.86902 1.87687 1.89550 1.89942 1.92352 Alpha virt. eigenvalues -- 1.92987 1.93335 1.95097 1.96246 1.98241 Alpha virt. eigenvalues -- 2.00924 2.01651 2.01909 2.05836 2.08483 Alpha virt. eigenvalues -- 2.09546 2.13077 2.14233 2.15952 2.17755 Alpha virt. eigenvalues -- 2.19412 2.21659 2.22624 2.23717 2.25755 Alpha virt. eigenvalues -- 2.27278 2.30662 2.34053 2.38814 2.40584 Alpha virt. eigenvalues -- 2.42611 2.44598 2.45809 2.47395 2.48033 Alpha virt. eigenvalues -- 2.49255 2.49943 2.51268 2.53500 2.53840 Alpha virt. eigenvalues -- 2.55103 2.55435 2.56160 2.56926 2.57918 Alpha virt. eigenvalues -- 2.60325 2.62661 2.63130 2.63772 2.64275 Alpha virt. eigenvalues -- 2.64993 2.66370 2.67779 2.68821 2.71544 Alpha virt. eigenvalues -- 2.73366 2.73840 2.76639 2.79433 2.79860 Alpha virt. eigenvalues -- 2.82376 2.84478 2.85423 2.88332 2.90352 Alpha virt. eigenvalues -- 2.92060 2.96464 2.96963 3.00015 3.01761 Alpha virt. eigenvalues -- 3.02965 3.04320 3.07306 3.10635 3.14944 Alpha virt. eigenvalues -- 3.16084 3.16794 3.20008 3.22088 3.24760 Alpha virt. eigenvalues -- 3.26830 3.27408 3.29534 3.35192 3.39550 Alpha virt. eigenvalues -- 3.40062 3.42357 3.46289 3.46961 3.49337 Alpha virt. eigenvalues -- 3.57331 3.62700 3.65781 3.73289 3.74615 Alpha virt. eigenvalues -- 3.84225 3.87154 3.88280 3.88422 3.89185 Alpha virt. eigenvalues -- 3.89368 3.91415 3.95609 3.96165 3.99311 Alpha virt. eigenvalues -- 4.03266 4.10728 4.14972 4.24644 4.28869 Alpha virt. eigenvalues -- 4.64281 4.81146 4.91001 4.95750 4.98266 Alpha virt. eigenvalues -- 5.02664 5.05526 5.11913 5.15190 5.18873 Alpha virt. eigenvalues -- 5.25710 5.45534 5.49871 5.68679 5.77870 Alpha virt. eigenvalues -- 5.93891 5.99719 23.84976 23.93383 23.99722 Alpha virt. eigenvalues -- 24.02913 24.06574 24.07063 35.66921 35.73591 Alpha virt. eigenvalues -- 50.05504 50.08552 50.11643 50.16407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.705519 0.089918 -0.008775 -0.011240 0.342458 -0.023632 2 O 0.089918 8.276425 0.170026 0.295387 -0.039426 0.000103 3 H -0.008775 0.170026 0.349492 -0.013354 0.002767 -0.000227 4 H -0.011240 0.295387 -0.013354 0.443072 -0.002423 0.001113 5 C 0.342458 -0.039426 0.002767 -0.002423 4.916601 0.394967 6 H -0.023632 0.000103 -0.000227 0.001113 0.394967 0.519169 7 H -0.040765 0.004811 -0.000330 -0.000199 0.395591 -0.016026 8 H -0.022547 0.001690 -0.000083 -0.000184 0.397997 -0.019879 9 C 0.004250 -0.000341 0.000874 -0.000026 0.000081 -0.000003 10 N 0.384481 -0.053034 0.000738 0.004360 -0.072529 0.005528 11 H -0.031583 0.003520 0.000385 -0.000402 0.004035 -0.000126 12 C -0.057447 -0.003931 -0.000469 0.000103 -0.005337 0.000109 13 H 0.006071 -0.000095 -0.000103 0.000025 0.000085 0.000006 14 H -0.012992 0.015189 -0.001952 -0.000653 -0.003536 0.000189 15 H -0.005860 -0.000760 0.000131 0.000008 0.003978 -0.000047 16 O 0.384459 -0.050511 0.004678 0.007418 -0.057773 0.003288 17 H -0.035113 0.005332 0.000737 0.000072 0.002367 0.000202 18 C 0.000101 -0.000002 0.000043 -0.000000 0.000001 0.000000 19 H -0.000008 0.000000 -0.000012 0.000000 -0.000000 -0.000000 20 H 0.000004 0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H -0.000015 0.000000 0.000000 0.000000 -0.000000 -0.000000 22 O 0.002264 -0.000078 0.000551 -0.000049 0.000016 0.000012 23 O 0.001233 -0.000028 -0.000415 -0.000019 0.000004 0.000004 24 H -0.000041 0.002786 -0.007126 -0.000207 -0.000007 -0.000000 25 N 0.001128 -0.113711 0.192980 0.007793 0.000041 0.000028 26 H 0.002075 0.001208 -0.010220 0.000160 0.000024 -0.000005 27 C 0.000036 0.006424 -0.022234 -0.000403 -0.000010 -0.000001 28 H 0.000015 0.001989 -0.004452 0.000130 0.000004 -0.000001 29 H 0.000177 0.000169 -0.003258 -0.000018 -0.000005 -0.000001 30 H -0.000022 -0.000200 0.003486 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040765 -0.022547 0.004250 0.384481 -0.031583 -0.057447 2 O 0.004811 0.001690 -0.000341 -0.053034 0.003520 -0.003931 3 H -0.000330 -0.000083 0.000874 0.000738 0.000385 -0.000469 4 H -0.000199 -0.000184 -0.000026 0.004360 -0.000402 0.000103 5 C 0.395591 0.397997 0.000081 -0.072529 0.004035 -0.005337 6 H -0.016026 -0.019879 -0.000003 0.005528 -0.000126 0.000109 7 H 0.530639 -0.021046 -0.000002 0.002334 0.000021 -0.000806 8 H -0.021046 0.524042 0.000001 -0.003247 -0.000269 0.001689 9 C -0.000002 0.000001 4.536683 -0.001444 -0.008486 0.000385 10 N 0.002334 -0.003247 -0.001444 6.663031 0.343329 0.296588 11 H 0.000021 -0.000269 -0.008486 0.343329 0.419616 -0.032497 12 C -0.000806 0.001689 0.000385 0.296588 -0.032497 4.812617 13 H -0.000079 0.000493 0.000012 -0.020132 -0.011000 0.405774 14 H 0.000671 -0.000300 0.000014 -0.045939 0.003589 0.405049 15 H -0.000254 -0.001897 -0.000013 -0.035387 0.002891 0.413487 16 O 0.000669 0.003524 0.001772 -0.059168 -0.002881 0.003032 17 H -0.000282 -0.000172 -0.015346 0.000366 0.004898 -0.000429 18 C -0.000000 0.000000 0.327311 -0.000291 0.002461 0.000004 19 H -0.000000 -0.000000 -0.032150 0.000022 -0.000064 -0.000001 20 H 0.000000 -0.000000 -0.022230 0.000048 -0.000474 0.000000 21 H -0.000000 -0.000000 -0.033224 0.000009 -0.000043 -0.000000 22 O 0.000009 0.000011 0.492142 0.000472 -0.002126 0.000046 23 O -0.000001 0.000002 0.451842 -0.027878 0.066554 -0.000372 24 H -0.000001 -0.000001 0.000563 -0.000006 0.000127 0.000009 25 N 0.000035 0.000004 0.000963 -0.000235 -0.000136 0.000327 26 H -0.000005 -0.000001 -0.011578 0.001666 -0.002237 -0.000419 27 C -0.000001 0.000018 0.000250 -0.000385 -0.000316 -0.000525 28 H -0.000001 0.000010 -0.000024 0.000075 -0.000063 -0.000075 29 H -0.000002 -0.000023 -0.000008 0.000457 0.000097 0.001254 30 H 0.000000 0.000001 0.000060 -0.000007 -0.000046 0.000017 13 14 15 16 17 18 1 C 0.006071 -0.012992 -0.005860 0.384459 -0.035113 0.000101 2 O -0.000095 0.015189 -0.000760 -0.050511 0.005332 -0.000002 3 H -0.000103 -0.001952 0.000131 0.004678 0.000737 0.000043 4 H 0.000025 -0.000653 0.000008 0.007418 0.000072 -0.000000 5 C 0.000085 -0.003536 0.003978 -0.057773 0.002367 0.000001 6 H 0.000006 0.000189 -0.000047 0.003288 0.000202 0.000000 7 H -0.000079 0.000671 -0.000254 0.000669 -0.000282 -0.000000 8 H 0.000493 -0.000300 -0.001897 0.003524 -0.000172 0.000000 9 C 0.000012 0.000014 -0.000013 0.001772 -0.015346 0.327311 10 N -0.020132 -0.045939 -0.035387 -0.059168 0.000366 -0.000291 11 H -0.011000 0.003589 0.002891 -0.002881 0.004898 0.002461 12 C 0.405774 0.405049 0.413487 0.003032 -0.000429 0.000004 13 H 0.525812 -0.026905 -0.021281 -0.000175 0.000008 0.000004 14 H -0.026905 0.579963 -0.039776 0.000119 0.000060 -0.000002 15 H -0.021281 -0.039776 0.545408 0.000001 -0.000058 -0.000001 16 O -0.000175 0.000119 0.000001 7.877351 0.297009 -0.000156 17 H 0.000008 0.000060 -0.000058 0.297009 0.335576 0.002448 18 C 0.000004 -0.000002 -0.000001 -0.000156 0.002448 5.008215 19 H -0.000001 0.000000 0.000000 0.000009 -0.000182 0.383023 20 H -0.000001 0.000000 0.000000 0.000016 -0.000150 0.391214 21 H -0.000000 0.000000 0.000000 0.000017 0.000014 0.388712 22 O 0.000015 -0.000011 -0.000001 -0.045529 0.104989 -0.090627 23 O 0.001174 -0.000172 -0.000083 -0.000145 0.001383 -0.085568 24 H 0.000001 -0.000037 0.000001 -0.000081 0.000134 0.000032 25 N 0.000006 0.000578 0.000001 -0.000481 -0.000195 -0.000283 26 H 0.000096 -0.000696 0.000066 -0.000373 0.001101 0.001218 27 C 0.000048 0.000881 0.000033 0.000012 -0.000035 0.000019 28 H 0.000006 0.000028 -0.000002 0.000006 -0.000012 -0.000001 29 H 0.000508 -0.000761 0.000128 -0.000014 0.000026 0.000007 30 H -0.000012 0.000160 -0.000003 0.000001 -0.000010 -0.000012 19 20 21 22 23 24 1 C -0.000008 0.000004 -0.000015 0.002264 0.001233 -0.000041 2 O 0.000000 0.000000 0.000000 -0.000078 -0.000028 0.002786 3 H -0.000012 0.000000 0.000000 0.000551 -0.000415 -0.007126 4 H 0.000000 -0.000000 0.000000 -0.000049 -0.000019 -0.000207 5 C -0.000000 0.000000 -0.000000 0.000016 0.000004 -0.000007 6 H -0.000000 -0.000000 -0.000000 0.000012 0.000004 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000011 0.000002 -0.000001 9 C -0.032150 -0.022230 -0.033224 0.492142 0.451842 0.000563 10 N 0.000022 0.000048 0.000009 0.000472 -0.027878 -0.000006 11 H -0.000064 -0.000474 -0.000043 -0.002126 0.066554 0.000127 12 C -0.000001 0.000000 -0.000000 0.000046 -0.000372 0.000009 13 H -0.000001 -0.000001 -0.000000 0.000015 0.001174 0.000001 14 H 0.000000 0.000000 0.000000 -0.000011 -0.000172 -0.000037 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000083 0.000001 16 O 0.000009 0.000016 0.000017 -0.045529 -0.000145 -0.000081 17 H -0.000182 -0.000150 0.000014 0.104989 0.001383 0.000134 18 C 0.383023 0.391214 0.388712 -0.090627 -0.085568 0.000032 19 H 0.551492 -0.018411 -0.020960 0.004461 0.009926 -0.000022 20 H -0.018411 0.528517 -0.018121 0.000799 0.000780 -0.000001 21 H -0.020960 -0.018121 0.542584 0.008708 0.003665 -0.000001 22 O 0.004461 0.000799 0.008708 8.128728 -0.098154 0.000254 23 O 0.009926 0.000780 0.003665 -0.098154 8.179696 0.000030 24 H -0.000022 -0.000001 -0.000001 0.000254 0.000030 0.437299 25 N -0.000004 -0.000004 0.000059 0.000934 -0.035438 0.360736 26 H 0.000143 0.000092 -0.000460 0.001254 0.070008 -0.018280 27 C -0.000001 -0.000000 -0.000002 0.000011 0.001182 -0.029163 28 H 0.000000 -0.000000 0.000000 -0.000001 -0.000055 -0.004839 29 H -0.000002 -0.000000 -0.000000 -0.000005 0.000584 0.006797 30 H 0.000015 0.000000 0.000000 -0.000003 0.000296 -0.005267 25 26 27 28 29 30 1 C 0.001128 0.002075 0.000036 0.000015 0.000177 -0.000022 2 O -0.113711 0.001208 0.006424 0.001989 0.000169 -0.000200 3 H 0.192980 -0.010220 -0.022234 -0.004452 -0.003258 0.003486 4 H 0.007793 0.000160 -0.000403 0.000130 -0.000018 -0.000000 5 C 0.000041 0.000024 -0.000010 0.000004 -0.000005 0.000000 6 H 0.000028 -0.000005 -0.000001 -0.000001 -0.000001 0.000000 7 H 0.000035 -0.000005 -0.000001 -0.000001 -0.000002 0.000000 8 H 0.000004 -0.000001 0.000018 0.000010 -0.000023 0.000001 9 C 0.000963 -0.011578 0.000250 -0.000024 -0.000008 0.000060 10 N -0.000235 0.001666 -0.000385 0.000075 0.000457 -0.000007 11 H -0.000136 -0.002237 -0.000316 -0.000063 0.000097 -0.000046 12 C 0.000327 -0.000419 -0.000525 -0.000075 0.001254 0.000017 13 H 0.000006 0.000096 0.000048 0.000006 0.000508 -0.000012 14 H 0.000578 -0.000696 0.000881 0.000028 -0.000761 0.000160 15 H 0.000001 0.000066 0.000033 -0.000002 0.000128 -0.000003 16 O -0.000481 -0.000373 0.000012 0.000006 -0.000014 0.000001 17 H -0.000195 0.001101 -0.000035 -0.000012 0.000026 -0.000010 18 C -0.000283 0.001218 0.000019 -0.000001 0.000007 -0.000012 19 H -0.000004 0.000143 -0.000001 0.000000 -0.000002 0.000015 20 H -0.000004 0.000092 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000059 -0.000460 -0.000002 0.000000 -0.000000 0.000000 22 O 0.000934 0.001254 0.000011 -0.000001 -0.000005 -0.000003 23 O -0.035438 0.070008 0.001182 -0.000055 0.000584 0.000296 24 H 0.360736 -0.018280 -0.029163 -0.004839 0.006797 -0.005267 25 N 6.564182 0.317078 0.267192 -0.027661 -0.030307 -0.024585 26 H 0.317078 0.408048 -0.031871 0.006793 -0.005492 -0.006127 27 C 0.267192 -0.031871 4.811421 0.410108 0.408747 0.411785 28 H -0.027661 0.006793 0.410108 0.522816 -0.022950 -0.025110 29 H -0.030307 -0.005492 0.408747 -0.022950 0.519303 -0.025043 30 H -0.024585 -0.006127 0.411785 -0.025110 -0.025043 0.526371 Mulliken charges: 1 1 C 0.325855 2 O -0.612861 3 H 0.346123 4 H 0.269536 5 C -0.279970 6 H 0.135231 7 H 0.145018 8 H 0.140167 9 C 0.307673 10 N -0.383824 11 H 0.241227 12 C -0.238180 13 H 0.139639 14 H 0.127238 15 H 0.139290 16 O -0.366092 17 H 0.295261 18 C -0.327868 19 H 0.122726 20 H 0.137922 21 H 0.129056 22 O -0.509091 23 O -0.540036 24 H 0.256314 25 N -0.481027 26 H 0.276735 27 C -0.233218 28 H 0.143266 29 H 0.149635 30 H 0.144255 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.325855 2 O -0.343325 5 C 0.140447 9 C 0.307673 10 N -0.142597 12 C 0.167987 16 O -0.070832 18 C 0.061836 22 O -0.509091 23 O -0.540036 25 N 0.398144 27 C 0.203938 APT charges: 1 1 C 1.723296 2 O -1.258961 3 H 0.807659 4 H 0.244535 5 C -0.075519 6 H 0.026181 7 H 0.002415 8 H 0.025910 9 C 1.408870 10 N -0.953262 11 H 0.388075 12 C 0.373648 13 H 0.013664 14 H -0.035136 15 H -0.024553 16 O -1.133241 17 H 0.763271 18 C -0.098890 19 H -0.001607 20 H 0.008391 21 H 0.002340 22 O -1.158735 23 O -1.229301 24 H 0.182458 25 N -0.726528 26 H 0.426149 27 C 0.300038 28 H -0.000514 29 H 0.015892 30 H -0.016546 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723296 2 O -1.014426 5 C -0.021013 9 C 1.408870 10 N -0.565187 12 C 0.327623 16 O -0.369970 18 C -0.089765 22 O -1.158735 23 O -1.229301 25 N 0.689739 27 C 0.298870 Electronic spatial extent (au): = 2689.0016 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8447 Y= 5.1309 Z= -0.4619 Tot= 5.8849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.4426 YY= -68.6178 ZZ= -70.7992 XY= 4.5512 XZ= -2.0832 YZ= -7.1206 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4894 YY= 2.3354 ZZ= 0.1540 XY= 4.5512 XZ= -2.0832 YZ= -7.1206 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4317 YYY= 44.8162 ZZZ= -18.6678 XYY= -2.3140 XXY= -10.3931 XXZ= -0.2645 XZZ= -13.3753 YZZ= 12.4107 YYZ= -3.7036 XYZ= -10.8462 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1886.1323 YYYY= -967.2990 ZZZZ= -430.7099 XXXY= 21.5588 XXXZ= 4.0850 YYYX= 11.9664 YYYZ= -36.4527 ZZZX= 13.6289 ZZZY= -14.6884 XXYY= -490.5551 XXZZ= -386.6276 YYZZ= -247.3717 XXYZ= -12.9240 YYXZ= 2.4877 ZZXY= 2.8413 N-N= 8.367272182506D+02 E-N=-3.197814143379D+03 KE= 6.476729162326D+02 Exact polarizability: 129.552 1.667 116.993 1.942 4.903 110.740 Approx polarizability: 110.397 -0.190 108.769 2.536 7.775 109.816 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000140 0.000000461 -0.000000854 2 8 0.000000889 0.000000630 -0.000001096 3 1 0.000000695 0.000000762 -0.000000750 4 1 0.000000428 0.000000408 -0.000000403 5 6 -0.000000269 0.000000864 -0.000002088 6 1 0.000000081 0.000000515 -0.000001013 7 1 -0.000000462 0.000000311 -0.000000983 8 1 -0.000000028 0.000000508 -0.000000972 9 6 -0.000002110 -0.000001517 0.000001448 10 7 -0.000000844 -0.000000144 -0.000000662 11 1 -0.000000452 -0.000000312 0.000000179 12 6 -0.000001004 0.000000010 -0.000000900 13 1 -0.000000572 -0.000000151 -0.000000212 14 1 -0.000000163 0.000000126 -0.000000382 15 1 -0.000000590 -0.000000026 -0.000000707 16 8 0.000001194 0.000000509 -0.000000918 17 1 -0.000000802 -0.000000220 -0.000000131 18 6 -0.000025125 0.000010597 -0.000007883 19 1 0.000007283 0.000014743 -0.000001543 20 1 0.000005387 -0.000012933 0.000027835 21 1 0.000010213 -0.000013712 -0.000014013 22 8 0.000001765 0.000002721 0.000004305 23 8 0.000000445 -0.000004048 -0.000001536 24 1 0.000000034 0.000000196 0.000001187 25 7 0.000001110 0.000000596 0.000000785 26 1 0.000000017 0.000000315 -0.000000267 27 6 0.000000531 -0.000000513 0.000000619 28 1 0.000001191 -0.000000447 0.000000975 29 1 0.000000852 -0.000000143 -0.000000638 30 1 0.000000446 -0.000000105 0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027835 RMS 0.000005402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07309 0.00005 0.00019 0.00026 0.00064 Eigenvalues --- 0.00082 0.00099 0.00136 0.00158 0.00208 Eigenvalues --- 0.00243 0.00291 0.00424 0.00591 0.00783 Eigenvalues --- 0.00863 0.01139 0.01368 0.01437 0.01747 Eigenvalues --- 0.02360 0.02886 0.03172 0.03399 0.03860 Eigenvalues --- 0.04298 0.04490 0.04765 0.04931 0.05280 Eigenvalues --- 0.05686 0.06477 0.07144 0.07844 0.08153 Eigenvalues --- 0.08296 0.08881 0.09546 0.09567 0.09800 Eigenvalues --- 0.09961 0.10203 0.10411 0.10644 0.11407 Eigenvalues --- 0.11911 0.12704 0.13462 0.14572 0.15368 Eigenvalues --- 0.15741 0.17358 0.17663 0.19267 0.21483 Eigenvalues --- 0.23148 0.23762 0.24296 0.28989 0.32649 Eigenvalues --- 0.39768 0.40740 0.44280 0.53192 0.62324 Eigenvalues --- 0.64778 0.65582 0.72729 0.76920 0.78206 Eigenvalues --- 0.81174 0.83171 0.83988 0.85675 0.86209 Eigenvalues --- 0.87075 0.89745 0.94246 1.05926 1.07636 Eigenvalues --- 1.10013 1.11174 1.16548 1.37666 Eigenvectors required to have negative eigenvalues: X3 Y2 Y1 Y3 Z1 1 0.59269 -0.41051 0.33864 0.30345 -0.28994 Z2 Z3 Y4 Z4 X17 1 0.22739 0.14317 -0.13342 0.10626 -0.09539 RFO step: Lambda0=1.194322419D-13 Lambda=-3.36276295D-06. Linear search not attempted -- option 19 set. B after Tr= -0.000167 -0.000986 -0.001323 Rot= 1.000000 -0.000203 -0.000003 0.000097 Ang= -0.03 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.85652 -0.00000 0.00000 0.00001 -0.00047 -2.85699 Y1 -1.58629 0.00000 0.00000 0.00136 0.00102 -1.58526 Z1 -0.21797 -0.00000 0.00000 -0.00456 -0.00651 -0.22448 X2 -3.27014 0.00000 0.00000 -0.00030 -0.00024 -3.27038 Y2 1.25480 0.00000 0.00000 0.00387 0.00443 1.25923 Z2 -2.24902 -0.00000 0.00000 -0.00139 -0.00217 -2.25120 X3 -1.21625 0.00000 0.00000 -0.00099 -0.00069 -1.21694 Y3 2.46608 0.00000 0.00000 0.00634 0.00647 2.47255 Z3 -2.17555 -0.00000 0.00000 -0.00141 -0.00172 -2.17727 X4 -3.49480 0.00000 0.00000 -0.00073 -0.00081 -3.49561 Y4 0.56523 0.00000 0.00000 0.00554 0.00683 0.57206 Z4 -3.91215 -0.00000 0.00000 -0.00202 -0.00308 -3.91523 X5 -5.58254 -0.00000 0.00000 -0.00042 -0.00105 -5.58359 Y5 -2.38505 0.00000 0.00000 0.00277 0.00292 -2.38212 Z5 -0.14067 -0.00000 0.00000 -0.00427 -0.00653 -0.14719 X6 -6.16154 0.00000 0.00000 -0.00134 -0.00210 -6.16364 Y6 -2.99730 0.00000 0.00000 0.00471 0.00574 -2.99156 Z6 -2.01765 -0.00000 0.00000 -0.00462 -0.00712 -2.02477 X7 -5.75218 -0.00000 0.00000 -0.00076 -0.00169 -5.75387 Y7 -3.98063 0.00000 0.00000 0.00163 0.00129 -3.97934 Z7 1.16101 -0.00000 0.00000 -0.00570 -0.00860 1.15242 X8 -6.80583 -0.00000 0.00000 0.00054 0.00021 -6.80562 Y8 -0.85649 0.00000 0.00000 0.00282 0.00296 -0.85353 Z8 0.48371 -0.00000 0.00000 -0.00253 -0.00415 0.47956 X9 4.46645 -0.00000 0.00000 0.00036 -0.00003 4.46641 Y9 -1.16678 -0.00000 0.00000 -0.00832 -0.01027 -1.17705 Z9 0.23782 0.00000 0.00000 -0.00431 -0.00614 0.23168 X10 -1.82436 -0.00000 0.00000 0.00156 0.00129 -1.82308 Y10 -0.63067 -0.00000 0.00000 -0.00148 -0.00290 -0.63356 Z10 1.93172 -0.00000 0.00000 -0.00408 -0.00565 1.92606 X11 0.07337 -0.00000 0.00000 0.00132 0.00111 0.07448 Y11 -0.26170 -0.00000 0.00000 -0.00016 -0.00191 -0.26361 Z11 1.84297 0.00000 0.00000 -0.00603 -0.00746 1.83550 X12 -3.24979 -0.00000 0.00000 0.00205 0.00211 -3.24768 Y12 1.08334 0.00000 0.00000 -0.00478 -0.00657 1.07677 Z12 3.52758 -0.00000 0.00000 -0.00015 -0.00102 3.52656 X13 -1.97734 -0.00000 0.00000 0.00297 0.00320 -1.97415 Y13 1.82466 -0.00000 0.00000 -0.00603 -0.00866 1.81601 Z13 4.96756 -0.00000 0.00000 -0.00031 -0.00088 4.96668 X14 -4.04129 -0.00000 0.00000 -0.00021 0.00016 -4.04113 Y14 2.66821 0.00000 0.00000 -0.00369 -0.00489 2.66333 Z14 2.45387 -0.00000 0.00000 0.00310 0.00289 2.45676 X15 -4.79139 -0.00000 0.00000 0.00369 0.00357 -4.78782 Y15 0.10462 -0.00000 0.00000 -0.00724 -0.00913 0.09550 Z15 4.49061 -0.00000 0.00000 -0.00002 -0.00127 4.48934 X16 -1.43149 0.00000 0.00000 -0.00142 -0.00219 -1.43368 Y16 -3.05837 0.00000 0.00000 0.00223 0.00218 -3.05619 Z16 -1.62410 -0.00000 0.00000 -0.00688 -0.00944 -1.63354 X17 0.45953 -0.00000 0.00000 -0.00051 -0.00122 0.45831 Y17 -2.72723 -0.00000 0.00000 -0.00602 -0.00652 -2.73374 Z17 -1.42542 -0.00000 0.00000 -0.00094 -0.00337 -1.42880 X18 7.23036 -0.00003 0.00000 0.00186 0.00136 7.23172 Y18 -1.74534 0.00001 0.00000 0.00367 0.00098 -1.74436 Z18 0.74103 -0.00001 0.00000 0.00100 -0.00108 0.73995 X19 8.22601 0.00001 0.00000 0.01996 0.01979 8.24580 Y19 -0.06399 0.00001 0.00000 0.04281 0.03971 -0.02428 Z19 1.39125 -0.00000 0.00000 -0.12638 -0.12777 1.26348 X20 7.33294 0.00001 0.00000 0.00792 0.00717 7.34012 Y20 -3.17504 -0.00001 0.00000 0.11324 0.10988 -3.06516 Z20 2.23057 0.00003 0.00000 0.10603 0.10341 2.33398 X21 8.12775 0.00001 0.00000 -0.02103 -0.02171 8.10603 Y21 -2.52011 -0.00001 0.00000 -0.12068 -0.12288 -2.64299 Z21 -0.94364 -0.00001 0.00000 0.04652 0.04407 -0.89957 X22 3.32412 0.00000 0.00000 0.00041 -0.00027 3.32385 Y22 -2.55737 0.00000 0.00000 -0.02186 -0.02296 -2.58034 Z22 -1.30611 0.00000 0.00000 0.00858 0.00618 -1.29993 X23 3.47397 0.00000 0.00000 -0.00091 -0.00094 3.47303 Y23 0.64630 -0.00000 0.00000 -0.00111 -0.00335 0.64295 Z23 1.42956 -0.00000 0.00000 -0.01546 -0.01654 1.41301 X24 1.64717 0.00000 0.00000 -0.00792 -0.00735 1.63983 Y24 3.91141 0.00000 0.00000 0.01812 0.01826 3.92967 Z24 -3.54586 0.00000 0.00000 -0.00300 -0.00273 -3.54859 X25 0.72554 0.00000 0.00000 -0.00214 -0.00160 0.72394 Y25 3.69887 0.00000 0.00000 0.00710 0.00674 3.70561 Z25 -1.87738 0.00000 0.00000 -0.00123 -0.00105 -1.87842 X26 1.88198 0.00000 0.00000 0.00254 0.00289 1.88487 Y26 2.65496 0.00000 0.00000 0.00168 0.00061 2.65557 Z26 -0.68638 -0.00000 0.00000 -0.01024 -0.01050 -0.69687 X27 0.12631 0.00000 0.00000 -0.00147 -0.00045 0.12586 Y27 6.16361 -0.00000 0.00000 -0.00023 -0.00094 6.16266 Z27 -0.74154 0.00000 0.00000 0.01504 0.01622 -0.72532 X28 -1.16256 0.00000 0.00000 -0.00809 -0.00687 -1.16943 Y28 7.19866 -0.00000 0.00000 0.00473 0.00476 7.20342 Z28 -1.97069 0.00000 0.00000 0.02615 0.02777 -1.94292 X29 -0.80731 0.00000 0.00000 0.00650 0.00747 -0.79984 Y29 5.84120 -0.00000 0.00000 -0.01193 -0.01320 5.82799 Z29 1.06592 -0.00000 0.00000 0.01704 0.01810 1.08402 X30 1.82585 0.00000 0.00000 -0.00191 -0.00066 1.82518 Y30 7.28636 -0.00000 0.00000 0.00057 -0.00060 7.28576 Z30 -0.42404 0.00000 0.00000 0.01453 0.01616 -0.40788 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.127767 0.001800 NO RMS Displacement 0.026467 0.001200 NO Predicted change in Energy=-1.787955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511852 -0.838884 -0.118791 2 8 0 -1.730610 0.666354 -1.191282 3 1 0 -0.643978 1.308418 -1.152161 4 1 0 -1.849799 0.302719 -2.071850 5 6 0 -2.954711 -1.260565 -0.077890 6 1 0 -3.261658 -1.583067 -1.071461 7 1 0 -3.044819 -2.105777 0.609832 8 1 0 -3.601378 -0.451669 0.253770 9 6 0 2.363524 -0.622867 0.122600 10 7 0 -0.964730 -0.335266 1.019229 11 1 0 0.039414 -0.139497 0.971306 12 6 0 -1.718597 0.569803 1.866175 13 1 0 -1.044673 0.960990 2.628256 14 1 0 -2.138474 1.409371 1.300060 15 1 0 -2.533603 0.050536 2.375655 16 8 0 -0.758671 -1.617265 -0.864432 17 1 0 0.242527 -1.446635 -0.756087 18 6 0 3.826863 -0.923077 0.391564 19 1 0 4.363491 -0.012849 0.668604 20 1 0 3.884222 -1.622011 1.235088 21 1 0 4.289528 -1.398611 -0.476034 22 8 0 1.758907 -1.365457 -0.687892 23 8 0 1.837850 0.340236 0.747734 24 1 0 0.867758 2.079494 -1.877833 25 7 0 0.383091 1.960925 -0.994020 26 1 0 0.997430 1.405267 -0.368770 27 6 0 0.066604 3.261141 -0.383825 28 1 0 -0.618838 3.811887 -1.028148 29 1 0 -0.423258 3.084041 0.573637 30 1 0 0.965846 3.855457 -0.215842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.861138 0.000000 3 H 2.536132 1.262753 0.000000 4 H 2.287337 0.960123 1.819687 0.000000 5 C 1.503772 2.539898 3.618455 2.764157 0.000000 6 H 2.126784 2.723667 3.901211 2.559358 1.088764 7 H 2.117994 3.557509 4.530495 3.797413 1.093373 8 H 2.157512 2.614943 3.717629 3.007597 1.087424 9 C 3.888891 4.488909 3.794726 4.839877 5.360082 10 N 1.359435 2.544833 2.742173 3.277978 2.453543 11 H 2.020861 2.908465 2.659435 3.609083 3.364876 12 C 2.442792 3.059004 3.287964 3.949251 2.942382 13 H 3.317238 3.891811 3.817435 4.813787 3.988330 14 H 2.731382 2.631580 2.873516 3.560588 3.113446 15 H 2.838539 3.707704 4.195049 4.506827 2.813575 16 O 1.314967 2.503280 2.942034 2.516895 2.359762 17 H 1.962996 2.923591 2.921144 3.028085 3.273668 18 C 5.363714 5.993096 5.229825 6.308366 6.806176 19 H 5.985146 6.407695 5.489597 6.798135 7.461241 20 H 5.618175 6.530714 5.898387 6.893433 6.973203 21 H 5.839257 6.404508 5.667859 6.567533 7.256484 22 O 3.361401 4.069199 3.624777 4.209621 4.754082 23 O 3.655364 4.074314 3.272070 4.642221 5.119849 24 H 4.156165 3.036418 1.845672 3.252643 5.385820 25 N 3.492243 2.486474 1.227047 2.982811 4.728447 26 H 3.375678 2.943590 1.821346 3.496113 4.776054 27 C 4.401360 3.258049 2.215490 3.908233 5.446812 28 H 4.822248 3.340214 2.506665 3.862491 5.664721 29 H 4.129629 3.266392 2.485947 4.095042 5.070340 30 H 5.308978 4.288675 3.155255 4.898425 6.446974 6 7 8 9 10 6 H 0.000000 7 H 1.773976 0.000000 8 H 1.775306 1.781182 0.000000 9 C 5.830132 5.629085 5.968800 0.000000 10 N 3.347218 2.762080 2.747979 3.458892 0.000000 11 H 4.141723 3.675515 3.723932 2.520999 1.024171 12 C 3.955451 3.239752 2.681066 4.596327 1.450786 13 H 5.007510 4.180871 3.764376 4.516937 2.067761 14 H 3.979993 3.695151 2.588103 5.077833 2.121391 15 H 3.883469 2.833577 2.427910 5.432456 2.109525 16 O 2.511767 2.763797 3.269553 3.422157 2.287829 17 H 3.520992 3.620338 4.096996 2.439122 2.417511 18 C 7.267954 6.976134 7.444460 1.517837 4.868147 19 H 7.977236 7.698497 7.987727 2.161043 5.349470 20 H 7.509013 6.973994 7.639823 2.132707 5.021419 21 H 7.576870 7.447942 7.980959 2.160933 5.565406 22 O 5.039895 5.030700 5.518549 1.254552 3.375463 23 O 5.745741 5.462825 5.518724 1.262811 2.895594 24 H 5.578231 6.246057 5.560908 3.679918 4.193095 25 N 5.084296 5.555265 4.822196 3.441647 3.338006 26 H 5.250118 5.442874 4.998480 2.494190 2.967502 27 C 5.917476 6.282684 5.257906 4.540685 3.995792 28 H 6.007654 6.602053 5.358803 5.466785 4.637916 29 H 5.704801 5.814474 4.764872 4.659480 3.490473 30 H 6.941283 7.232115 6.295348 4.703555 4.776472 11 12 13 14 15 11 H 0.000000 12 C 2.096305 0.000000 13 H 2.265347 1.089940 0.000000 14 H 2.692632 1.096202 1.778075 0.000000 15 H 2.937469 1.092448 1.763419 1.777489 0.000000 16 O 2.488106 3.627801 4.350640 3.968553 4.053407 17 H 2.175719 3.845554 4.348255 4.248963 4.444798 18 C 3.910866 5.929190 5.681933 6.469230 6.733504 19 H 4.336509 6.226191 5.834110 6.685581 7.105487 20 H 4.129162 6.049289 5.736446 6.742876 6.729546 21 H 4.663007 6.742266 6.607422 7.235916 7.535733 22 O 2.685623 4.728796 4.926383 5.180849 5.460402 23 O 1.874700 3.735227 3.497233 4.154428 4.673719 24 H 3.705087 4.794371 5.021283 4.425551 5.811892 25 N 2.896962 3.812220 4.019858 3.453303 4.848855 26 H 2.258295 3.615215 3.653729 3.552310 4.672832 27 C 3.660800 3.936082 3.949463 3.335699 4.968278 28 H 4.477114 4.483044 4.655989 3.674497 5.422173 29 H 3.280763 3.109654 3.019099 2.504831 4.111323 30 H 4.269339 4.726156 4.528688 4.232977 5.782683 16 17 18 19 20 16 O 0.000000 17 H 1.021396 0.000000 18 C 4.804846 3.799827 0.000000 19 H 5.582194 4.589971 1.092352 0.000000 20 H 5.095533 4.154212 1.096965 1.772006 0.000000 21 H 5.067837 4.056964 1.092207 1.798889 1.772602 22 O 2.536291 1.520082 2.374314 3.233185 2.877609 23 O 3.629436 2.828329 2.383063 2.551430 2.876729 24 H 4.163926 3.752707 4.787681 4.804413 5.700041 25 N 3.758172 3.418748 4.700731 4.743805 5.483089 26 H 3.530619 2.975439 3.742323 3.797046 4.479993 27 C 4.971006 4.725747 5.678773 5.503622 6.406267 28 H 5.433419 5.335543 6.648287 6.506241 7.411277 29 H 4.927761 4.768487 5.844115 5.701992 6.413956 30 H 5.774540 5.378405 5.602566 5.223986 6.373757 21 22 23 24 25 21 H 0.000000 22 O 2.539690 0.000000 23 O 3.245292 2.230838 0.000000 24 H 5.076491 3.752038 3.295405 0.000000 25 N 5.178324 3.612672 2.788666 1.014932 0.000000 26 H 4.325638 2.891123 1.757036 1.657911 1.037837 27 C 6.289267 4.935763 3.598531 2.066446 1.470736 28 H 7.179566 5.707393 4.608842 2.435800 2.105014 29 H 6.588348 5.113837 3.559689 2.947125 2.090248 30 H 6.222523 5.301860 3.747752 2.434313 2.129417 26 27 28 29 30 26 H 0.000000 27 C 2.076279 0.000000 28 H 2.973032 1.090093 0.000000 29 H 2.392649 1.089983 1.770233 0.000000 30 H 2.455161 1.090901 1.781280 1.774252 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462585 -1.000241 -0.129135 2 8 0 -1.806495 0.556778 -1.088955 3 1 0 -0.767534 1.270987 -1.018177 4 1 0 -1.915335 0.248078 -1.991560 5 6 0 -2.871000 -1.526396 -0.099865 6 1 0 -3.172026 -1.799756 -1.109848 7 1 0 -2.888739 -2.421981 0.527093 8 1 0 -3.567302 -0.791306 0.296742 9 6 0 2.391455 -0.523585 0.077380 10 7 0 -0.932273 -0.539527 1.034727 11 1 0 0.054471 -0.269194 0.988000 12 6 0 -1.733100 0.247455 1.953485 13 1 0 -1.075073 0.631751 2.732771 14 1 0 -2.221415 1.092242 1.453943 15 1 0 -2.500064 -0.363467 2.435131 16 8 0 -0.669605 -1.668319 -0.937834 17 1 0 0.318770 -1.434154 -0.830452 18 6 0 3.876947 -0.735904 0.305554 19 1 0 4.352630 0.188908 0.639744 20 1 0 3.998704 -1.486259 1.096424 21 1 0 4.356563 -1.115012 -0.599521 22 8 0 1.826570 -1.249136 -0.776072 23 8 0 1.810142 0.353079 0.776113 24 1 0 0.672609 2.197681 -1.706457 25 7 0 0.213408 1.982968 -0.827184 26 1 0 0.876617 1.430498 -0.250958 27 6 0 -0.183414 3.211130 -0.122051 28 1 0 -0.917528 3.754936 -0.716740 29 1 0 -0.642336 2.932651 0.826581 30 1 0 0.674339 3.855335 0.076255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9579067 0.5960893 0.4738362 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.6404011883 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 836.6192904321 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= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000726 -0.000214 -0.000484 Ang= 0.10 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-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= 13777347. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2117. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1812 863. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2117. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2123 1994. Error on total polarization charges = 0.00565 SCF Done: E(RwB97XD) = -649.903043030 A.U. after 14 cycles NFock= 14 Conv=0.59D-10 -V/T= 2.0035 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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.70D+01 1.55D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 3.82D+00 3.75D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 7.45D-02 2.78D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.73D-04 2.62D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.91D-06 1.64D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.44D-08 1.48D-05. 81 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.85D-11 1.62D-06. 15 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.85D-13 1.08D-07. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.87D-15 5.40D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 639 with 93 vectors. Isotropic polarizability for W= 0.000000 119.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24860 -19.21476 -19.19116 -19.18918 -14.46876 Alpha occ. eigenvalues -- -14.43356 -10.42513 -10.37599 -10.32442 -10.31009 Alpha occ. eigenvalues -- -10.28126 -10.26319 -1.17472 -1.14119 -1.07172 Alpha occ. eigenvalues -- -1.04760 -1.03088 -1.02056 -0.85225 -0.81239 Alpha occ. eigenvalues -- -0.79740 -0.79302 -0.69530 -0.65454 -0.63529 Alpha occ. eigenvalues -- -0.62303 -0.59487 -0.57801 -0.57442 -0.55724 Alpha occ. eigenvalues -- -0.52905 -0.52375 -0.52175 -0.51735 -0.51175 Alpha occ. eigenvalues -- -0.50622 -0.48591 -0.48298 -0.48057 -0.46808 Alpha occ. eigenvalues -- -0.46589 -0.46267 -0.44365 -0.43252 -0.37046 Alpha occ. eigenvalues -- -0.36419 -0.34623 -0.33865 -0.33050 -0.32452 Alpha virt. eigenvalues -- 0.10246 0.11567 0.11926 0.13382 0.13898 Alpha virt. eigenvalues -- 0.15099 0.16689 0.17150 0.17906 0.18588 Alpha virt. eigenvalues -- 0.19732 0.20668 0.20877 0.21372 0.21988 Alpha virt. eigenvalues -- 0.23197 0.23965 0.24562 0.26286 0.27399 Alpha virt. eigenvalues -- 0.29103 0.30687 0.31491 0.33957 0.35504 Alpha virt. eigenvalues -- 0.36575 0.37749 0.38249 0.39382 0.40370 Alpha virt. eigenvalues -- 0.40470 0.41110 0.41899 0.42077 0.43840 Alpha virt. eigenvalues -- 0.45450 0.46955 0.48071 0.48480 0.51109 Alpha virt. eigenvalues -- 0.51353 0.52460 0.54563 0.55834 0.57042 Alpha virt. eigenvalues -- 0.58322 0.59693 0.60832 0.62380 0.62728 Alpha virt. eigenvalues -- 0.63453 0.64727 0.65501 0.66316 0.67120 Alpha virt. eigenvalues -- 0.67298 0.67703 0.67844 0.68431 0.69414 Alpha virt. eigenvalues -- 0.69849 0.71073 0.72207 0.75350 0.75724 Alpha virt. eigenvalues -- 0.77642 0.78317 0.80064 0.83707 0.84800 Alpha virt. eigenvalues -- 0.86804 0.87087 0.88030 0.89703 0.93115 Alpha virt. eigenvalues -- 0.93711 0.94538 0.96767 1.00915 1.02269 Alpha virt. eigenvalues -- 1.04455 1.06862 1.07929 1.11185 1.12434 Alpha virt. eigenvalues -- 1.13542 1.15450 1.17463 1.21457 1.22745 Alpha virt. eigenvalues -- 1.23466 1.25610 1.25752 1.27593 1.32453 Alpha virt. eigenvalues -- 1.32904 1.33819 1.39304 1.39610 1.43535 Alpha virt. eigenvalues -- 1.45045 1.46224 1.47972 1.50036 1.51066 Alpha virt. eigenvalues -- 1.51433 1.52118 1.52303 1.53592 1.54803 Alpha virt. eigenvalues -- 1.56016 1.56851 1.57915 1.58520 1.59233 Alpha virt. eigenvalues -- 1.59510 1.60125 1.61552 1.61839 1.62715 Alpha virt. eigenvalues -- 1.63694 1.65559 1.66209 1.66643 1.67404 Alpha virt. eigenvalues -- 1.69416 1.71647 1.73392 1.74281 1.76346 Alpha virt. eigenvalues -- 1.77752 1.79656 1.81962 1.82061 1.84735 Alpha virt. eigenvalues -- 1.86857 1.87670 1.89599 1.89752 1.92314 Alpha virt. eigenvalues -- 1.92978 1.93290 1.95072 1.96167 1.98274 Alpha virt. eigenvalues -- 2.00883 2.01683 2.01920 2.05963 2.08484 Alpha virt. eigenvalues -- 2.09487 2.12865 2.14085 2.15952 2.17671 Alpha virt. eigenvalues -- 2.19372 2.21533 2.22587 2.23686 2.25768 Alpha virt. eigenvalues -- 2.27279 2.30428 2.34048 2.38823 2.40573 Alpha virt. eigenvalues -- 2.42570 2.44577 2.45813 2.47319 2.47950 Alpha virt. eigenvalues -- 2.49234 2.49950 2.51268 2.53518 2.53845 Alpha virt. eigenvalues -- 2.55054 2.55404 2.56361 2.56726 2.57911 Alpha virt. eigenvalues -- 2.60335 2.62515 2.62680 2.63766 2.64190 Alpha virt. eigenvalues -- 2.64973 2.66387 2.67779 2.68841 2.71524 Alpha virt. eigenvalues -- 2.73392 2.73825 2.76632 2.79406 2.79815 Alpha virt. eigenvalues -- 2.82300 2.84461 2.85437 2.88281 2.90388 Alpha virt. eigenvalues -- 2.92065 2.96356 2.96983 3.00004 3.01715 Alpha virt. eigenvalues -- 3.02950 3.04319 3.07206 3.10554 3.14938 Alpha virt. eigenvalues -- 3.15965 3.16792 3.20314 3.22006 3.24805 Alpha virt. eigenvalues -- 3.26824 3.27410 3.29528 3.35178 3.39544 Alpha virt. eigenvalues -- 3.40061 3.42256 3.46220 3.47004 3.49304 Alpha virt. eigenvalues -- 3.57274 3.62655 3.65768 3.73303 3.74604 Alpha virt. eigenvalues -- 3.84218 3.86977 3.88125 3.88408 3.89193 Alpha virt. eigenvalues -- 3.89360 3.91062 3.95251 3.96161 3.99319 Alpha virt. eigenvalues -- 4.03322 4.10735 4.14899 4.24629 4.28715 Alpha virt. eigenvalues -- 4.64292 4.81134 4.90967 4.95748 4.98237 Alpha virt. eigenvalues -- 5.02623 5.05503 5.11896 5.15233 5.18802 Alpha virt. eigenvalues -- 5.25872 5.45497 5.49857 5.68663 5.77857 Alpha virt. eigenvalues -- 5.93859 5.99672 23.84978 23.93356 23.99723 Alpha virt. eigenvalues -- 24.02913 24.05957 24.07047 35.66916 35.73602 Alpha virt. eigenvalues -- 50.05479 50.08565 50.11642 50.16392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.704696 0.090007 -0.008737 -0.011235 0.342547 -0.023633 2 O 0.090007 8.276693 0.169971 0.295352 -0.039520 0.000102 3 H -0.008737 0.169971 0.349495 -0.013360 0.002772 -0.000227 4 H -0.011235 0.295352 -0.013360 0.443179 -0.002424 0.001112 5 C 0.342547 -0.039520 0.002772 -0.002424 4.916736 0.394981 6 H -0.023633 0.000102 -0.000227 0.001112 0.394981 0.519167 7 H -0.040778 0.004815 -0.000330 -0.000199 0.395568 -0.016030 8 H -0.022536 0.001703 -0.000083 -0.000187 0.397947 -0.019876 9 C 0.004255 -0.000340 0.000877 -0.000025 0.000082 -0.000003 10 N 0.384582 -0.052983 0.000738 0.004359 -0.072514 0.005526 11 H -0.031598 0.003517 0.000375 -0.000401 0.004014 -0.000127 12 C -0.057431 -0.003914 -0.000469 0.000102 -0.005350 0.000109 13 H 0.006069 -0.000095 -0.000102 0.000025 0.000085 0.000006 14 H -0.012974 0.015156 -0.001953 -0.000652 -0.003543 0.000189 15 H -0.005876 -0.000756 0.000131 0.000008 0.003982 -0.000046 16 O 0.384738 -0.050517 0.004680 0.007414 -0.057768 0.003289 17 H -0.035105 0.005287 0.000738 0.000066 0.002376 0.000205 18 C 0.000100 -0.000002 0.000044 -0.000000 0.000001 0.000000 19 H -0.000008 0.000000 -0.000012 0.000000 -0.000000 -0.000000 20 H 0.000004 0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H -0.000016 0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 O 0.002081 -0.000075 0.000530 -0.000048 0.000013 0.000012 23 O 0.001304 -0.000029 -0.000394 -0.000020 0.000005 0.000004 24 H -0.000041 0.002784 -0.007133 -0.000205 -0.000007 -0.000000 25 N 0.001126 -0.113680 0.193101 0.007791 0.000039 0.000028 26 H 0.002059 0.001214 -0.010203 0.000157 0.000025 -0.000005 27 C 0.000032 0.006409 -0.022252 -0.000403 -0.000011 -0.000001 28 H 0.000015 0.001995 -0.004453 0.000129 0.000004 -0.000001 29 H 0.000181 0.000162 -0.003248 -0.000017 -0.000005 -0.000001 30 H -0.000022 -0.000200 0.003484 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040778 -0.022536 0.004255 0.384582 -0.031598 -0.057431 2 O 0.004815 0.001703 -0.000340 -0.052983 0.003517 -0.003914 3 H -0.000330 -0.000083 0.000877 0.000738 0.000375 -0.000469 4 H -0.000199 -0.000187 -0.000025 0.004359 -0.000401 0.000102 5 C 0.395568 0.397947 0.000082 -0.072514 0.004014 -0.005350 6 H -0.016030 -0.019876 -0.000003 0.005526 -0.000127 0.000109 7 H 0.530708 -0.021055 -0.000002 0.002332 0.000022 -0.000811 8 H -0.021055 0.524102 0.000001 -0.003243 -0.000268 0.001693 9 C -0.000002 0.000001 4.535805 -0.001504 -0.008478 0.000387 10 N 0.002332 -0.003243 -0.001504 6.662946 0.343623 0.296560 11 H 0.000022 -0.000268 -0.008478 0.343623 0.419067 -0.032463 12 C -0.000811 0.001693 0.000387 0.296560 -0.032463 4.812718 13 H -0.000079 0.000494 0.000014 -0.020141 -0.010992 0.405764 14 H 0.000674 -0.000306 0.000014 -0.045977 0.003580 0.405077 15 H -0.000252 -0.001899 -0.000014 -0.035369 0.002903 0.413477 16 O 0.000672 0.003527 0.001811 -0.059195 -0.002924 0.003034 17 H -0.000283 -0.000171 -0.015313 0.000328 0.004941 -0.000427 18 C -0.000000 0.000000 0.327341 -0.000285 0.002397 0.000004 19 H -0.000000 -0.000000 -0.031563 0.000021 -0.000058 -0.000001 20 H 0.000000 -0.000000 -0.022305 0.000045 -0.000444 0.000000 21 H -0.000000 -0.000000 -0.034016 0.000010 -0.000059 -0.000000 22 O 0.000009 0.000011 0.494444 0.000527 -0.002094 0.000047 23 O -0.000001 0.000002 0.449872 -0.027898 0.066346 -0.000367 24 H -0.000001 -0.000001 0.000543 -0.000002 0.000121 0.000009 25 N 0.000035 0.000004 0.000902 -0.000219 -0.000161 0.000327 26 H -0.000005 -0.000002 -0.011313 0.001636 -0.002185 -0.000423 27 C -0.000001 0.000018 0.000246 -0.000383 -0.000329 -0.000528 28 H -0.000001 0.000010 -0.000024 0.000075 -0.000063 -0.000076 29 H -0.000002 -0.000023 -0.000008 0.000465 0.000102 0.001263 30 H 0.000000 0.000001 0.000059 -0.000006 -0.000046 0.000017 13 14 15 16 17 18 1 C 0.006069 -0.012974 -0.005876 0.384738 -0.035105 0.000100 2 O -0.000095 0.015156 -0.000756 -0.050517 0.005287 -0.000002 3 H -0.000102 -0.001953 0.000131 0.004680 0.000738 0.000044 4 H 0.000025 -0.000652 0.000008 0.007414 0.000066 -0.000000 5 C 0.000085 -0.003543 0.003982 -0.057768 0.002376 0.000001 6 H 0.000006 0.000189 -0.000046 0.003289 0.000205 0.000000 7 H -0.000079 0.000674 -0.000252 0.000672 -0.000283 -0.000000 8 H 0.000494 -0.000306 -0.001899 0.003527 -0.000171 0.000000 9 C 0.000014 0.000014 -0.000014 0.001811 -0.015313 0.327341 10 N -0.020141 -0.045977 -0.035369 -0.059195 0.000328 -0.000285 11 H -0.010992 0.003580 0.002903 -0.002924 0.004941 0.002397 12 C 0.405764 0.405077 0.413477 0.003034 -0.000427 0.000004 13 H 0.525872 -0.026927 -0.021284 -0.000174 0.000009 0.000004 14 H -0.026927 0.580042 -0.039782 0.000117 0.000061 -0.000002 15 H -0.021284 -0.039782 0.545370 0.000002 -0.000059 -0.000000 16 O -0.000174 0.000117 0.000002 7.877380 0.296763 -0.000159 17 H 0.000009 0.000061 -0.000059 0.296763 0.335872 0.002512 18 C 0.000004 -0.000002 -0.000000 -0.000159 0.002512 5.009969 19 H -0.000001 0.000000 0.000000 0.000009 -0.000181 0.383138 20 H -0.000001 0.000000 0.000000 0.000016 -0.000169 0.390832 21 H -0.000000 0.000000 0.000000 0.000018 0.000015 0.387975 22 O 0.000014 -0.000011 -0.000001 -0.045526 0.105150 -0.090543 23 O 0.001172 -0.000173 -0.000082 -0.000151 0.001409 -0.085798 24 H 0.000001 -0.000038 0.000001 -0.000081 0.000132 0.000032 25 N 0.000009 0.000570 0.000001 -0.000485 -0.000188 -0.000267 26 H 0.000092 -0.000680 0.000064 -0.000337 0.001077 0.001117 27 C 0.000043 0.000885 0.000034 0.000012 -0.000034 0.000018 28 H 0.000007 0.000029 -0.000002 0.000006 -0.000012 -0.000001 29 H 0.000521 -0.000805 0.000131 -0.000014 0.000026 0.000007 30 H -0.000013 0.000161 -0.000003 0.000001 -0.000010 -0.000012 19 20 21 22 23 24 1 C -0.000008 0.000004 -0.000016 0.002081 0.001304 -0.000041 2 O 0.000000 0.000000 0.000000 -0.000075 -0.000029 0.002784 3 H -0.000012 0.000000 -0.000000 0.000530 -0.000394 -0.007133 4 H 0.000000 -0.000000 0.000000 -0.000048 -0.000020 -0.000205 5 C -0.000000 0.000000 -0.000000 0.000013 0.000005 -0.000007 6 H -0.000000 -0.000000 -0.000000 0.000012 0.000004 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000011 0.000002 -0.000001 9 C -0.031563 -0.022305 -0.034016 0.494444 0.449872 0.000543 10 N 0.000021 0.000045 0.000010 0.000527 -0.027898 -0.000002 11 H -0.000058 -0.000444 -0.000059 -0.002094 0.066346 0.000121 12 C -0.000001 0.000000 -0.000000 0.000047 -0.000367 0.000009 13 H -0.000001 -0.000001 -0.000000 0.000014 0.001172 0.000001 14 H 0.000000 0.000000 0.000000 -0.000011 -0.000173 -0.000038 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000082 0.000001 16 O 0.000009 0.000016 0.000018 -0.045526 -0.000151 -0.000081 17 H -0.000181 -0.000169 0.000015 0.105150 0.001409 0.000132 18 C 0.383138 0.390832 0.387975 -0.090543 -0.085798 0.000032 19 H 0.551467 -0.018588 -0.020860 0.004222 0.009345 -0.000021 20 H -0.018588 0.529109 -0.017903 0.000628 0.000894 -0.000001 21 H -0.020860 -0.017903 0.543135 0.009289 0.003915 -0.000002 22 O 0.004222 0.000628 0.009289 8.125103 -0.098133 0.000213 23 O 0.009345 0.000894 0.003915 -0.098133 8.183663 0.000069 24 H -0.000021 -0.000001 -0.000002 0.000213 0.000069 0.437395 25 N -0.000004 -0.000003 0.000053 0.000852 -0.035446 0.360686 26 H 0.000128 0.000089 -0.000411 0.001382 0.069527 -0.018221 27 C -0.000001 -0.000000 -0.000002 0.000009 0.001227 -0.029170 28 H 0.000000 -0.000000 0.000000 -0.000001 -0.000056 -0.004832 29 H -0.000002 -0.000000 -0.000000 -0.000005 0.000602 0.006803 30 H 0.000016 0.000000 0.000000 -0.000003 0.000298 -0.005275 25 26 27 28 29 30 1 C 0.001126 0.002059 0.000032 0.000015 0.000181 -0.000022 2 O -0.113680 0.001214 0.006409 0.001995 0.000162 -0.000200 3 H 0.193101 -0.010203 -0.022252 -0.004453 -0.003248 0.003484 4 H 0.007791 0.000157 -0.000403 0.000129 -0.000017 -0.000000 5 C 0.000039 0.000025 -0.000011 0.000004 -0.000005 0.000000 6 H 0.000028 -0.000005 -0.000001 -0.000001 -0.000001 0.000000 7 H 0.000035 -0.000005 -0.000001 -0.000001 -0.000002 0.000000 8 H 0.000004 -0.000002 0.000018 0.000010 -0.000023 0.000001 9 C 0.000902 -0.011313 0.000246 -0.000024 -0.000008 0.000059 10 N -0.000219 0.001636 -0.000383 0.000075 0.000465 -0.000006 11 H -0.000161 -0.002185 -0.000329 -0.000063 0.000102 -0.000046 12 C 0.000327 -0.000423 -0.000528 -0.000076 0.001263 0.000017 13 H 0.000009 0.000092 0.000043 0.000007 0.000521 -0.000013 14 H 0.000570 -0.000680 0.000885 0.000029 -0.000805 0.000161 15 H 0.000001 0.000064 0.000034 -0.000002 0.000131 -0.000003 16 O -0.000485 -0.000337 0.000012 0.000006 -0.000014 0.000001 17 H -0.000188 0.001077 -0.000034 -0.000012 0.000026 -0.000010 18 C -0.000267 0.001117 0.000018 -0.000001 0.000007 -0.000012 19 H -0.000004 0.000128 -0.000001 0.000000 -0.000002 0.000016 20 H -0.000003 0.000089 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000053 -0.000411 -0.000002 0.000000 -0.000000 0.000000 22 O 0.000852 0.001382 0.000009 -0.000001 -0.000005 -0.000003 23 O -0.035446 0.069527 0.001227 -0.000056 0.000602 0.000298 24 H 0.360686 -0.018221 -0.029170 -0.004832 0.006803 -0.005275 25 N 6.563958 0.317453 0.267162 -0.027670 -0.030310 -0.024587 26 H 0.317453 0.407016 -0.031784 0.006796 -0.005504 -0.006125 27 C 0.267162 -0.031784 4.811406 0.410099 0.408730 0.411793 28 H -0.027670 0.006796 0.410099 0.522824 -0.022962 -0.025106 29 H -0.030310 -0.005504 0.408730 -0.022962 0.519316 -0.025052 30 H -0.024587 -0.006125 0.411793 -0.025106 -0.025052 0.526386 Mulliken charges: 1 1 C 0.326193 2 O -0.613056 3 H 0.346021 4 H 0.269484 5 C -0.280037 6 H 0.135220 7 H 0.144995 8 H 0.140136 9 C 0.308256 10 N -0.384054 11 H 0.241682 12 C -0.238328 13 H 0.139607 14 H 0.127269 15 H 0.139323 16 O -0.366157 17 H 0.294984 18 C -0.328422 19 H 0.122953 20 H 0.137796 21 H 0.128861 22 O -0.508097 23 O -0.541105 24 H 0.256245 25 N -0.481074 26 H 0.277365 27 C -0.233223 28 H 0.143271 29 H 0.149651 30 H 0.144243 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.326193 2 O -0.343573 5 C 0.140314 9 C 0.308256 10 N -0.142372 12 C 0.167871 16 O -0.071173 18 C 0.061188 22 O -0.508097 23 O -0.541105 25 N 0.398556 27 C 0.203942 APT charges: 1 1 C 1.723355 2 O -1.258886 3 H 0.807637 4 H 0.244410 5 C -0.075562 6 H 0.026202 7 H 0.002351 8 H 0.025876 9 C 1.409306 10 N -0.953555 11 H 0.388610 12 C 0.373647 13 H 0.013603 14 H -0.034865 15 H -0.024605 16 O -1.133736 17 H 0.763798 18 C -0.096960 19 H -0.001180 20 H 0.007742 21 H 0.000687 22 O -1.157073 23 O -1.231973 24 H 0.182301 25 N -0.727164 26 H 0.427484 27 C 0.299882 28 H -0.000498 29 H 0.015691 30 H -0.016525 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723355 2 O -1.014476 5 C -0.021134 9 C 1.409306 10 N -0.564944 12 C 0.327781 16 O -0.369938 18 C -0.089712 22 O -1.157073 23 O -1.231973 25 N 0.690258 27 C 0.298551 Electronic spatial extent (au): = 2689.8008 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8498 Y= 5.1561 Z= -0.4519 Tot= 5.9085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.5016 YY= -68.6784 ZZ= -70.7154 XY= 4.6064 XZ= -2.0339 YZ= -7.1408 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5365 YY= 2.2868 ZZ= 0.2497 XY= 4.6064 XZ= -2.0339 YZ= -7.1408 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6383 YYY= 45.1525 ZZZ= -18.5778 XYY= -2.5879 XXY= -10.1726 XXZ= -0.0741 XZZ= -13.2487 YZZ= 12.3230 YYZ= -3.8308 XYZ= -10.8457 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1888.4880 YYYY= -968.7556 ZZZZ= -429.9077 XXXY= 22.2987 XXXZ= 4.7803 YYYX= 12.6757 YYYZ= -36.3855 ZZZX= 14.1353 ZZZY= -15.0185 XXYY= -491.1802 XXZZ= -386.5610 YYZZ= -247.2227 XXYZ= -12.9657 YYXZ= 2.1431 ZZXY= 2.4170 N-N= 8.366192904321D+02 E-N=-3.197593267641D+03 KE= 6.476624606682D+02 Exact polarizability: 129.611 1.743 117.158 2.011 4.888 110.754 Approx polarizability: 110.431 -0.127 108.956 2.594 7.770 109.767 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000924 0.000002404 0.000000549 2 8 0.000000975 -0.000001455 -0.000000736 3 1 0.000002267 0.000004018 -0.000003280 4 1 0.000000083 0.000000488 0.000000087 5 6 0.000000538 0.000000237 -0.000001801 6 1 0.000000666 0.000000402 -0.000000977 7 1 -0.000000499 0.000000437 -0.000001268 8 1 0.000000728 0.000000070 -0.000000735 9 6 -0.000077824 -0.000054318 0.000055111 10 7 0.000000633 -0.000000633 -0.000000477 11 1 -0.000005138 -0.000002452 0.000001484 12 6 -0.000001150 0.000000607 -0.000000976 13 1 -0.000000810 -0.000000388 -0.000000680 14 1 0.000000730 -0.000001117 -0.000000632 15 1 -0.000000218 -0.000000346 -0.000001877 16 8 0.000018703 0.000002164 0.000001601 17 1 -0.000015413 -0.000001476 -0.000004213 18 6 0.001135156 -0.000529909 0.000562056 19 1 -0.000624393 -0.001358497 -0.000403679 20 1 0.000010777 0.001219607 -0.001478061 21 1 -0.000499516 0.000684221 0.001295875 22 8 0.000031092 0.000049542 0.000018331 23 8 0.000021779 -0.000012116 -0.000039018 24 1 -0.000008246 -0.000001114 0.000017215 25 7 0.000006793 0.000009769 0.000000238 26 1 -0.000005374 0.000008265 -0.000006731 27 6 -0.000009052 -0.000007954 -0.000000922 28 1 0.000010332 -0.000010664 0.000008717 29 1 0.000007326 0.000000598 -0.000015644 30 1 -0.000000020 -0.000000390 0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001478061 RMS 0.000339491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07307 0.00018 0.00029 0.00068 0.00082 Eigenvalues --- 0.00093 0.00103 0.00138 0.00158 0.00208 Eigenvalues --- 0.00239 0.00292 0.00423 0.00609 0.00785 Eigenvalues --- 0.00865 0.01139 0.01377 0.01436 0.01747 Eigenvalues --- 0.02364 0.02884 0.03177 0.03400 0.03902 Eigenvalues --- 0.04323 0.04496 0.04775 0.04949 0.05282 Eigenvalues --- 0.05688 0.06478 0.07146 0.07843 0.08156 Eigenvalues --- 0.08300 0.08896 0.09550 0.09598 0.09797 Eigenvalues --- 0.09960 0.10212 0.10442 0.10644 0.11409 Eigenvalues --- 0.11910 0.12701 0.13461 0.14571 0.15368 Eigenvalues --- 0.15726 0.17354 0.17660 0.19260 0.21479 Eigenvalues --- 0.23112 0.23765 0.24290 0.28974 0.32600 Eigenvalues --- 0.39623 0.40735 0.44271 0.53184 0.62289 Eigenvalues --- 0.64759 0.65227 0.72691 0.76653 0.77651 Eigenvalues --- 0.80927 0.83027 0.83747 0.85261 0.86183 Eigenvalues --- 0.87021 0.89710 0.94241 1.05941 1.07617 Eigenvalues --- 1.10007 1.11099 1.16525 1.37707 Eigenvectors required to have negative eigenvalues: X3 Y2 Y1 Y3 Z1 1 0.59219 -0.41118 0.33928 0.30374 -0.28948 Z2 Z3 Y4 Z4 X17 1 0.22684 0.14299 -0.13372 0.10605 -0.09555 RFO step: Lambda0=6.848436609D-10 Lambda=-2.51888919D-05. Linear search not attempted -- option 19 set. B after Tr= -0.000030 -0.000079 0.000036 Rot= 1.000000 0.000006 0.000006 0.000009 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.85699 -0.00000 0.00000 -0.00004 -0.00010 -2.85708 Y1 -1.58526 0.00000 0.00000 0.00005 0.00002 -1.58524 Z1 -0.22448 0.00000 0.00000 -0.00007 -0.00005 -0.22453 X2 -3.27038 0.00000 0.00000 -0.00007 -0.00005 -3.27043 Y2 1.25923 -0.00000 0.00000 0.00026 0.00021 1.25943 Z2 -2.25120 -0.00000 0.00000 0.00001 -0.00001 -2.25121 X3 -1.21694 0.00000 0.00000 0.00003 0.00007 -1.21688 Y3 2.47255 0.00000 0.00000 0.00027 0.00019 2.47274 Z3 -2.17727 -0.00000 0.00000 -0.00028 -0.00029 -2.17756 X4 -3.49561 0.00000 0.00000 -0.00039 -0.00036 -3.49597 Y4 0.57206 0.00000 0.00000 0.00034 0.00027 0.57233 Z4 -3.91523 0.00000 0.00000 0.00002 0.00001 -3.91522 X5 -5.58359 0.00000 0.00000 -0.00007 -0.00014 -5.58373 Y5 -2.38212 0.00000 0.00000 0.00014 0.00016 -2.38196 Z5 -0.14719 -0.00000 0.00000 -0.00017 -0.00018 -0.14737 X6 -6.16364 0.00000 0.00000 -0.00004 -0.00010 -6.16374 Y6 -2.99156 0.00000 0.00000 0.00024 0.00025 -2.99132 Z6 -2.02477 -0.00000 0.00000 -0.00021 -0.00022 -2.02499 X7 -5.75387 -0.00000 0.00000 -0.00016 -0.00028 -5.75415 Y7 -3.97934 0.00000 0.00000 0.00009 0.00013 -3.97921 Z7 1.15242 -0.00000 0.00000 -0.00025 -0.00024 1.15218 X8 -6.80562 0.00000 0.00000 -0.00003 -0.00008 -6.80569 Y8 -0.85353 0.00000 0.00000 0.00016 0.00021 -0.85332 Z8 0.47956 -0.00000 0.00000 -0.00014 -0.00017 0.47938 X9 4.46641 -0.00008 0.00000 -0.00015 -0.00020 4.46621 Y9 -1.17705 -0.00005 0.00000 -0.00065 -0.00080 -1.17785 Z9 0.23168 0.00006 0.00000 0.00038 0.00048 0.23216 X10 -1.82308 0.00000 0.00000 -0.00006 -0.00012 -1.82320 Y10 -0.63356 -0.00000 0.00000 -0.00005 -0.00007 -0.63363 Z10 1.92606 -0.00000 0.00000 -0.00004 -0.00002 1.92605 X11 0.07448 -0.00001 0.00000 -0.00008 -0.00014 0.07434 Y11 -0.26361 -0.00000 0.00000 0.00002 -0.00004 -0.26365 Z11 1.83550 0.00000 0.00000 -0.00010 -0.00006 1.83544 X12 -3.24768 -0.00000 0.00000 -0.00007 -0.00012 -3.24780 Y12 1.07677 0.00000 0.00000 -0.00010 -0.00008 1.07669 Z12 3.52656 -0.00000 0.00000 0.00000 -0.00001 3.52655 X13 -1.97415 -0.00000 0.00000 -0.00012 -0.00018 -1.97432 Y13 1.81601 -0.00000 0.00000 -0.00026 -0.00025 1.81576 Z13 4.96668 -0.00000 0.00000 0.00013 0.00012 4.96680 X14 -4.04113 0.00000 0.00000 0.00006 0.00005 -4.04108 Y14 2.66333 -0.00000 0.00000 -0.00001 0.00001 2.66334 Z14 2.45676 -0.00000 0.00000 0.00006 0.00001 2.45677 X15 -4.78782 -0.00000 0.00000 -0.00016 -0.00024 -4.78806 Y15 0.09550 -0.00000 0.00000 -0.00011 -0.00006 0.09544 Z15 4.48934 -0.00000 0.00000 -0.00016 -0.00019 4.48915 X16 -1.43368 0.00002 0.00000 -0.00006 -0.00012 -1.43380 Y16 -3.05619 0.00000 0.00000 0.00012 0.00005 -3.05614 Z16 -1.63354 0.00000 0.00000 -0.00014 -0.00009 -1.63363 X17 0.45831 -0.00002 0.00000 -0.00004 -0.00010 0.45821 Y17 -2.73374 -0.00000 0.00000 -0.00036 -0.00047 -2.73421 Z17 -1.42880 -0.00000 0.00000 0.00026 0.00034 -1.42846 X18 7.23172 0.00114 0.00000 0.00007 0.00000 7.23173 Y18 -1.74436 -0.00053 0.00000 0.00037 0.00018 -1.74418 Z18 0.73995 0.00056 0.00000 0.00015 0.00030 0.74025 X19 8.24580 -0.00062 0.00000 -0.00101 -0.00106 8.24475 Y19 -0.02428 -0.00136 0.00000 -0.00326 -0.00346 -0.02775 Z19 1.26348 -0.00040 0.00000 -0.00314 -0.00301 1.26047 X20 7.34012 0.00001 0.00000 0.00212 0.00201 7.34212 Y20 -3.06516 0.00122 0.00000 0.00546 0.00528 -3.05988 Z20 2.33398 -0.00148 0.00000 -0.00315 -0.00299 2.33099 X21 8.10603 -0.00050 0.00000 -0.00017 -0.00024 8.10580 Y21 -2.64299 0.00068 0.00000 0.00158 0.00135 -2.64164 Z21 -0.89957 0.00130 0.00000 0.00489 0.00505 -0.89452 X22 3.32385 0.00003 0.00000 -0.00004 -0.00010 3.32375 Y22 -2.58034 0.00005 0.00000 -0.00136 -0.00151 -2.58185 Z22 -1.29993 0.00002 0.00000 0.00109 0.00119 -1.29873 X23 3.47303 0.00002 0.00000 -0.00017 -0.00021 3.47282 Y23 0.64295 -0.00001 0.00000 0.00002 -0.00010 0.64285 Z23 1.41301 -0.00004 0.00000 -0.00074 -0.00067 1.41235 X24 1.63983 -0.00001 0.00000 -0.00033 -0.00024 1.63958 Y24 3.92967 -0.00000 0.00000 0.00064 0.00049 3.93017 Z24 -3.54859 0.00002 0.00000 -0.00046 -0.00045 -3.54904 X25 0.72394 0.00001 0.00000 0.00003 0.00009 0.72402 Y25 3.70561 0.00001 0.00000 0.00015 0.00003 3.70564 Z25 -1.87842 0.00000 0.00000 -0.00038 -0.00038 -1.87880 X26 1.88487 -0.00001 0.00000 0.00021 0.00023 1.88510 Y26 2.65557 0.00001 0.00000 -0.00017 -0.00029 2.65528 Z26 -0.69687 -0.00001 0.00000 -0.00087 -0.00084 -0.69771 X27 0.12586 -0.00001 0.00000 0.00029 0.00037 0.12623 Y27 6.16266 -0.00001 0.00000 -0.00025 -0.00034 6.16232 Z27 -0.72532 -0.00000 0.00000 0.00047 0.00043 -0.72489 X28 -1.16943 0.00001 0.00000 -0.00002 0.00010 -1.16933 Y28 7.20342 -0.00001 0.00000 0.00004 -0.00004 7.20338 Z28 -1.94292 0.00001 0.00000 0.00112 0.00105 -1.94186 X29 -0.79984 0.00001 0.00000 0.00076 0.00082 -0.79902 Y29 5.82799 0.00000 0.00000 -0.00082 -0.00088 5.82712 Z29 1.08402 -0.00002 0.00000 0.00055 0.00051 1.08452 X30 1.82518 -0.00000 0.00000 0.00034 0.00044 1.82562 Y30 7.28576 -0.00000 0.00000 -0.00031 -0.00043 7.28533 Z30 -0.40788 0.00000 0.00000 0.00039 0.00036 -0.40752 Item Value Threshold Converged? Maximum Force 0.001478 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.005281 0.001800 NO RMS Displacement 0.001067 0.001200 YES Predicted change in Energy=-1.259604D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511904 -0.838875 -0.118818 2 8 0 -1.730636 0.666464 -1.191288 3 1 0 -0.643943 1.308519 -1.152314 4 1 0 -1.849990 0.302863 -2.071846 5 6 0 -2.954785 -1.260480 -0.077984 6 1 0 -3.261709 -1.582936 -1.071576 7 1 0 -3.044965 -2.105710 0.609707 8 1 0 -3.601418 -0.451559 0.253678 9 6 0 2.363418 -0.623291 0.122854 10 7 0 -0.964795 -0.335305 1.019220 11 1 0 0.039342 -0.139517 0.971275 12 6 0 -1.718661 0.569758 1.866168 13 1 0 -1.044766 0.960860 2.628317 14 1 0 -2.138449 1.409378 1.300066 15 1 0 -2.533731 0.050505 2.375557 16 8 0 -0.758735 -1.617238 -0.864479 17 1 0 0.242472 -1.446882 -0.755910 18 6 0 3.826865 -0.922982 0.391722 19 1 0 4.362931 -0.014682 0.667013 20 1 0 3.885284 -1.619216 1.233505 21 1 0 4.289403 -1.397897 -0.473360 22 8 0 1.758853 -1.366257 -0.687260 23 8 0 1.837740 0.340182 0.747381 24 1 0 0.867629 2.079754 -1.878069 25 7 0 0.383136 1.960942 -0.994219 26 1 0 0.997552 1.405112 -0.369215 27 6 0 0.066800 3.260959 -0.383597 28 1 0 -0.618785 3.811863 -1.027590 29 1 0 -0.422825 3.083578 0.573905 30 1 0 0.966077 3.855232 -0.215650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.861204 0.000000 3 H 2.536291 1.262796 0.000000 4 H 2.287398 0.960122 1.819734 0.000000 5 C 1.503770 2.539901 3.618553 2.764073 0.000000 6 H 2.126780 2.723658 3.901247 2.559244 1.088764 7 H 2.117993 3.557526 4.530627 3.797357 1.093373 8 H 2.157507 2.614905 3.717707 3.007444 1.087423 9 C 3.888830 4.489066 3.795018 4.840173 5.360002 10 N 1.359427 2.544877 2.742382 3.278036 2.453541 11 H 2.020833 2.908454 2.659571 3.609136 3.364862 12 C 2.442778 3.059008 3.288163 3.949232 2.942363 13 H 3.317231 3.891847 3.817682 4.813822 3.988307 14 H 2.731379 2.631554 2.873654 3.560530 3.113449 15 H 2.838492 3.707661 4.195208 4.506727 2.813509 16 O 1.314961 2.503336 2.942122 2.517015 2.359764 17 H 1.963007 2.923857 2.921490 3.028481 3.273650 18 C 5.363784 5.993169 5.229892 6.308609 6.806269 19 H 5.984189 6.406934 5.489044 6.797248 7.460295 20 H 5.618483 6.530124 5.897259 6.892975 6.973897 21 H 5.838953 6.404520 5.667766 6.568097 7.256271 22 O 3.361415 4.069709 3.625484 4.210320 4.754029 23 O 3.655214 4.074089 3.271891 4.642067 5.119730 24 H 4.156385 3.036452 1.845637 3.252744 5.385937 25 N 3.492345 2.486472 1.227005 2.982844 4.728505 26 H 3.375729 2.943538 1.821286 3.496056 4.776103 27 C 4.401256 3.257997 2.215424 3.908273 5.446722 28 H 4.822126 3.340142 2.506576 3.862567 5.664567 29 H 4.129358 3.266300 2.485872 4.095018 5.070169 30 H 5.308899 4.288633 3.155194 4.898471 6.446907 6 7 8 9 10 6 H 0.000000 7 H 1.773974 0.000000 8 H 1.775307 1.781183 0.000000 9 C 5.830063 5.628961 5.968741 0.000000 10 N 3.347212 2.762091 2.747973 3.458816 0.000000 11 H 4.141695 3.675540 3.723902 2.520949 1.024169 12 C 3.955430 3.239739 2.681042 4.596289 1.450784 13 H 5.007489 4.180842 3.764348 4.516923 2.067761 14 H 3.979993 3.695160 2.588106 5.077831 2.121381 15 H 3.883402 2.833523 2.427838 5.432378 2.109517 16 O 2.511762 2.763816 3.269546 3.422074 2.287823 17 H 3.521000 3.620250 4.097003 2.439044 2.417475 18 C 7.268058 6.976276 7.444508 1.517822 4.868175 19 H 7.976042 7.697572 7.987025 2.159761 5.348973 20 H 7.509609 6.975253 7.640301 2.131078 5.021714 21 H 7.577031 7.447617 7.980551 2.159839 5.564485 22 O 5.039910 5.030466 5.518564 1.254504 3.375381 23 O 5.745552 5.462797 5.518608 1.262795 2.895579 24 H 5.578276 6.246242 5.560960 3.680697 4.193396 25 N 5.084284 5.555368 4.822248 3.442038 3.338203 26 H 5.250052 5.442987 4.998575 2.494421 2.967761 27 C 5.917398 6.282584 5.257826 4.540742 3.995647 28 H 6.007566 6.601876 5.358593 5.466959 4.637689 29 H 5.704667 5.814259 4.764787 4.659127 3.490099 30 H 6.941214 7.232047 6.295294 4.703648 4.776376 11 12 13 14 15 11 H 0.000000 12 C 2.096301 0.000000 13 H 2.265371 1.089939 0.000000 14 H 2.692573 1.096200 1.778079 0.000000 15 H 2.937485 1.092447 1.763420 1.777488 0.000000 16 O 2.488087 3.627788 4.350635 3.968535 4.053370 17 H 2.175692 3.845540 4.348241 4.249005 4.444723 18 C 3.910887 5.929176 5.681902 6.469155 6.733533 19 H 4.336080 6.226179 5.834517 6.685555 7.105443 20 H 4.129110 6.049469 5.736522 6.742564 6.730231 21 H 4.661922 6.741060 6.605868 7.234854 7.534544 22 O 2.685582 4.728769 4.926338 5.180982 5.460251 23 O 1.874694 3.735288 3.497428 4.154361 4.673823 24 H 3.705400 4.794611 5.021623 4.425659 5.812094 25 N 2.897117 3.812447 4.020179 3.453456 4.849048 26 H 2.258530 3.615600 3.654261 3.552608 4.673188 27 C 3.660556 3.935971 3.949387 3.335595 4.968169 28 H 4.476829 4.482723 4.655678 3.674139 5.421830 29 H 3.280220 3.109409 3.018833 2.504720 4.111131 30 H 4.269151 4.726110 4.528689 4.232928 5.782642 16 17 18 19 20 16 O 0.000000 17 H 1.021383 0.000000 18 C 4.804972 3.799921 0.000000 19 H 5.580781 4.588473 1.090027 0.000000 20 H 5.095925 4.154221 1.093963 1.767368 0.000000 21 H 5.068015 4.057078 1.089886 1.794196 1.767960 22 O 2.536266 1.520074 2.374314 3.231413 2.876636 23 O 3.629224 2.828138 2.383002 2.551270 2.875413 24 H 4.164154 3.753296 4.788054 4.804295 5.698291 25 N 3.758200 3.419041 4.700757 4.743580 5.481362 26 H 3.530500 2.975491 3.742199 3.796756 4.478199 27 C 4.970871 4.725806 5.678430 5.503667 6.404057 28 H 5.433354 5.335727 6.648083 6.506276 7.409171 29 H 4.927418 4.768238 5.843422 5.701872 6.411797 30 H 5.774416 5.378466 5.602172 5.224361 6.371138 21 22 23 24 25 21 H 0.000000 22 O 2.539771 0.000000 23 O 3.243730 2.230774 0.000000 24 H 5.076988 3.753306 3.295484 0.000000 25 N 5.178032 3.613457 2.788531 1.014910 0.000000 26 H 4.324810 2.891577 1.756922 1.657910 1.037827 27 C 6.288352 4.936232 3.598093 2.066402 1.470705 28 H 7.179072 5.708057 4.608427 2.435763 2.104963 29 H 6.586765 5.113833 3.558998 2.947051 2.090191 30 H 6.221436 5.302344 3.747372 2.434266 2.129395 26 27 28 29 30 26 H 0.000000 27 C 2.076217 0.000000 28 H 2.972954 1.090069 0.000000 29 H 2.392529 1.089957 1.770194 0.000000 30 H 2.455130 1.090901 1.781267 1.774231 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462593 -1.000202 -0.129142 2 8 0 -1.806567 0.556913 -1.088911 3 1 0 -0.767567 1.271161 -1.018311 4 1 0 -1.915594 0.248238 -1.991500 5 6 0 -2.871018 -1.526324 -0.099888 6 1 0 -3.172050 -1.799637 -1.109881 7 1 0 -2.888778 -2.421935 0.527033 8 1 0 -3.567298 -0.791232 0.296751 9 6 0 2.391420 -0.523878 0.077495 10 7 0 -0.932264 -0.539529 1.034720 11 1 0 0.054460 -0.269144 0.987941 12 6 0 -1.733084 0.247416 1.953513 13 1 0 -1.075064 0.631635 2.732842 14 1 0 -2.221357 1.092247 1.454009 15 1 0 -2.500078 -0.363519 2.435092 16 8 0 -0.669632 -1.668230 -0.937890 17 1 0 0.318772 -1.434322 -0.830337 18 6 0 3.876997 -0.735620 0.305557 19 1 0 4.352207 0.187368 0.637863 20 1 0 3.999640 -1.483093 1.094859 21 1 0 4.356469 -1.114275 -0.596983 22 8 0 1.826616 -1.249838 -0.775593 23 8 0 1.810063 0.353173 0.775676 24 1 0 0.672346 2.198059 -1.706704 25 7 0 0.213375 1.983093 -0.827400 26 1 0 0.876705 1.430492 -0.251458 27 6 0 -0.183291 3.211020 -0.121834 28 1 0 -0.917590 3.754931 -0.716152 29 1 0 -0.641914 2.932253 0.826829 30 1 0 0.674486 3.855213 0.076407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9579400 0.5961003 0.4738292 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.6698555365 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 836.6487479563 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= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000008 -0.000006 0.000002 Ang= 0.00 deg. 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= 13751643. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2130. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2132 1646. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2130. Iteration 1 A^-1*A deviation from orthogonality is 4.30D-15 for 2132 1646. Error on total polarization charges = 0.00565 SCF Done: E(RwB97XD) = -649.903055567 A.U. after 13 cycles NFock= 13 Conv=0.30D-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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.69D+01 1.56D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 3.82D+00 3.77D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 7.45D-02 2.78D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.73D-04 2.62D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.91D-06 1.64D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.44D-08 1.46D-05. 81 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.82D-11 1.60D-06. 15 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.84D-13 1.07D-07. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.86D-15 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 639 with 93 vectors. Isotropic polarizability for W= 0.000000 119.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24859 -19.21474 -19.19114 -19.18915 -14.46875 Alpha occ. eigenvalues -- -14.43355 -10.42512 -10.37595 -10.32441 -10.31009 Alpha occ. eigenvalues -- -10.28126 -10.26236 -1.17471 -1.14119 -1.07170 Alpha occ. eigenvalues -- -1.04758 -1.03088 -1.02055 -0.85224 -0.81284 Alpha occ. eigenvalues -- -0.79740 -0.79302 -0.69532 -0.65453 -0.63532 Alpha occ. eigenvalues -- -0.62305 -0.59499 -0.57802 -0.57442 -0.55724 Alpha occ. eigenvalues -- -0.52909 -0.52389 -0.52186 -0.51737 -0.51176 Alpha occ. eigenvalues -- -0.50624 -0.48592 -0.48303 -0.48058 -0.46808 Alpha occ. eigenvalues -- -0.46591 -0.46282 -0.44381 -0.43263 -0.37044 Alpha occ. eigenvalues -- -0.36417 -0.34622 -0.33864 -0.33050 -0.32451 Alpha virt. eigenvalues -- 0.10247 0.11570 0.11940 0.13386 0.13899 Alpha virt. eigenvalues -- 0.15123 0.16693 0.17152 0.17908 0.18590 Alpha virt. eigenvalues -- 0.19734 0.20678 0.20904 0.21376 0.22014 Alpha virt. eigenvalues -- 0.23198 0.23965 0.24563 0.26287 0.27402 Alpha virt. eigenvalues -- 0.29107 0.30698 0.31493 0.33959 0.35507 Alpha virt. eigenvalues -- 0.36577 0.37751 0.38251 0.39384 0.40384 Alpha virt. eigenvalues -- 0.40489 0.41114 0.41906 0.42095 0.43843 Alpha virt. eigenvalues -- 0.45452 0.46958 0.48073 0.48494 0.51111 Alpha virt. eigenvalues -- 0.51359 0.52469 0.54565 0.55842 0.57044 Alpha virt. eigenvalues -- 0.58362 0.59704 0.60860 0.62382 0.62734 Alpha virt. eigenvalues -- 0.63456 0.64866 0.65505 0.66317 0.67145 Alpha virt. eigenvalues -- 0.67316 0.67762 0.67879 0.68458 0.69417 Alpha virt. eigenvalues -- 0.69851 0.71089 0.72237 0.75351 0.75741 Alpha virt. eigenvalues -- 0.77645 0.78322 0.80067 0.83707 0.84802 Alpha virt. eigenvalues -- 0.86805 0.87078 0.88032 0.89694 0.93095 Alpha virt. eigenvalues -- 0.93712 0.94541 0.96765 1.00918 1.02269 Alpha virt. eigenvalues -- 1.04457 1.06860 1.07926 1.11188 1.12437 Alpha virt. eigenvalues -- 1.13540 1.15446 1.17464 1.21457 1.22745 Alpha virt. eigenvalues -- 1.23463 1.25617 1.25750 1.27594 1.32456 Alpha virt. eigenvalues -- 1.32907 1.33822 1.39307 1.39614 1.43538 Alpha virt. eigenvalues -- 1.45058 1.46231 1.47979 1.50042 1.51070 Alpha virt. eigenvalues -- 1.51453 1.52142 1.52322 1.53617 1.54815 Alpha virt. eigenvalues -- 1.56095 1.56884 1.57956 1.58527 1.59310 Alpha virt. eigenvalues -- 1.59521 1.60132 1.61555 1.61858 1.62719 Alpha virt. eigenvalues -- 1.63693 1.65569 1.66210 1.66654 1.67408 Alpha virt. eigenvalues -- 1.69420 1.71653 1.73394 1.74283 1.76350 Alpha virt. eigenvalues -- 1.77754 1.79674 1.81965 1.82079 1.84772 Alpha virt. eigenvalues -- 1.86863 1.87677 1.89606 1.89840 1.92339 Alpha virt. eigenvalues -- 1.92984 1.93303 1.95096 1.96175 1.98288 Alpha virt. eigenvalues -- 2.00886 2.01689 2.01929 2.06014 2.08484 Alpha virt. eigenvalues -- 2.09517 2.12950 2.14209 2.15954 2.17692 Alpha virt. eigenvalues -- 2.19386 2.21566 2.22604 2.23696 2.25772 Alpha virt. eigenvalues -- 2.27282 2.30658 2.34057 2.38834 2.40583 Alpha virt. eigenvalues -- 2.42737 2.44613 2.45897 2.47391 2.48081 Alpha virt. eigenvalues -- 2.49260 2.49958 2.51279 2.53525 2.53856 Alpha virt. eigenvalues -- 2.55040 2.55400 2.56344 2.56759 2.57974 Alpha virt. eigenvalues -- 2.60337 2.62870 2.62934 2.63804 2.64205 Alpha virt. eigenvalues -- 2.64980 2.66389 2.67786 2.68846 2.71524 Alpha virt. eigenvalues -- 2.73394 2.73833 2.76636 2.79421 2.79845 Alpha virt. eigenvalues -- 2.82332 2.84466 2.85448 2.88279 2.90424 Alpha virt. eigenvalues -- 2.92085 2.96356 2.96987 3.00007 3.01737 Alpha virt. eigenvalues -- 3.02954 3.04321 3.07221 3.10565 3.14942 Alpha virt. eigenvalues -- 3.15983 3.16800 3.20342 3.22012 3.24823 Alpha virt. eigenvalues -- 3.26829 3.27414 3.29536 3.35188 3.39546 Alpha virt. eigenvalues -- 3.40068 3.42300 3.46264 3.47014 3.49306 Alpha virt. eigenvalues -- 3.57281 3.62682 3.65769 3.73306 3.74652 Alpha virt. eigenvalues -- 3.84219 3.87117 3.88288 3.88428 3.89202 Alpha virt. eigenvalues -- 3.89365 3.91311 3.95547 3.96165 3.99330 Alpha virt. eigenvalues -- 4.03382 4.10741 4.14900 4.24631 4.28905 Alpha virt. eigenvalues -- 4.64297 4.81141 4.90973 4.95749 4.98238 Alpha virt. eigenvalues -- 5.02626 5.05505 5.11897 5.15237 5.18809 Alpha virt. eigenvalues -- 5.25879 5.45502 5.49857 5.68695 5.77857 Alpha virt. eigenvalues -- 5.93865 5.99679 23.84982 23.93375 23.99730 Alpha virt. eigenvalues -- 24.02914 24.06568 24.07069 35.66921 35.73604 Alpha virt. eigenvalues -- 50.05480 50.08571 50.11645 50.16398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.704652 0.090005 -0.008735 -0.011235 0.342555 -0.023634 2 O 0.090005 8.276728 0.169969 0.295347 -0.039519 0.000101 3 H -0.008735 0.169969 0.349505 -0.013361 0.002771 -0.000226 4 H -0.011235 0.295347 -0.013361 0.443200 -0.002425 0.001112 5 C 0.342555 -0.039519 0.002771 -0.002425 4.916743 0.394982 6 H -0.023634 0.000101 -0.000226 0.001112 0.394982 0.519169 7 H -0.040777 0.004815 -0.000330 -0.000199 0.395565 -0.016030 8 H -0.022537 0.001705 -0.000083 -0.000187 0.397947 -0.019876 9 C 0.004256 -0.000340 0.000877 -0.000025 0.000082 -0.000003 10 N 0.384587 -0.052975 0.000738 0.004359 -0.072514 0.005526 11 H -0.031602 0.003518 0.000375 -0.000401 0.004013 -0.000127 12 C -0.057434 -0.003915 -0.000468 0.000102 -0.005349 0.000109 13 H 0.006069 -0.000095 -0.000101 0.000025 0.000085 0.000006 14 H -0.012972 0.015158 -0.001953 -0.000653 -0.003542 0.000189 15 H -0.005877 -0.000756 0.000131 0.000008 0.003982 -0.000046 16 O 0.384759 -0.050512 0.004680 0.007412 -0.057767 0.003289 17 H -0.035106 0.005284 0.000738 0.000066 0.002375 0.000206 18 C 0.000100 -0.000002 0.000044 -0.000000 0.000001 0.000000 19 H -0.000008 0.000000 -0.000012 0.000000 -0.000000 -0.000000 20 H 0.000004 0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H -0.000016 0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 O 0.002070 -0.000075 0.000528 -0.000048 0.000013 0.000012 23 O 0.001308 -0.000029 -0.000393 -0.000020 0.000005 0.000004 24 H -0.000041 0.002783 -0.007134 -0.000205 -0.000007 -0.000000 25 N 0.001126 -0.113680 0.193111 0.007791 0.000039 0.000028 26 H 0.002059 0.001213 -0.010204 0.000157 0.000025 -0.000005 27 C 0.000031 0.006410 -0.022255 -0.000403 -0.000011 -0.000001 28 H 0.000015 0.001996 -0.004454 0.000129 0.000004 -0.000001 29 H 0.000181 0.000162 -0.003248 -0.000017 -0.000005 -0.000001 30 H -0.000022 -0.000200 0.003484 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040777 -0.022537 0.004256 0.384587 -0.031602 -0.057434 2 O 0.004815 0.001705 -0.000340 -0.052975 0.003518 -0.003915 3 H -0.000330 -0.000083 0.000877 0.000738 0.000375 -0.000468 4 H -0.000199 -0.000187 -0.000025 0.004359 -0.000401 0.000102 5 C 0.395565 0.397947 0.000082 -0.072514 0.004013 -0.005349 6 H -0.016030 -0.019876 -0.000003 0.005526 -0.000127 0.000109 7 H 0.530715 -0.021055 -0.000002 0.002331 0.000022 -0.000811 8 H -0.021055 0.524104 0.000001 -0.003243 -0.000268 0.001692 9 C -0.000002 0.000001 4.535689 -0.001506 -0.008478 0.000387 10 N 0.002331 -0.003243 -0.001506 6.662933 0.343629 0.296562 11 H 0.000022 -0.000268 -0.008478 0.343629 0.419055 -0.032464 12 C -0.000811 0.001692 0.000387 0.296562 -0.032464 4.812724 13 H -0.000079 0.000494 0.000014 -0.020142 -0.010991 0.405765 14 H 0.000674 -0.000306 0.000014 -0.045981 0.003578 0.405077 15 H -0.000252 -0.001899 -0.000014 -0.035367 0.002904 0.413476 16 O 0.000672 0.003527 0.001811 -0.059198 -0.002930 0.003034 17 H -0.000283 -0.000170 -0.015307 0.000328 0.004944 -0.000427 18 C -0.000000 0.000000 0.327541 -0.000285 0.002399 0.000004 19 H -0.000000 -0.000000 -0.031480 0.000021 -0.000059 -0.000001 20 H 0.000000 -0.000000 -0.022226 0.000045 -0.000441 0.000000 21 H -0.000000 -0.000000 -0.033912 0.000010 -0.000059 -0.000000 22 O 0.000009 0.000011 0.494510 0.000531 -0.002093 0.000047 23 O -0.000001 0.000002 0.449875 -0.027902 0.066347 -0.000367 24 H -0.000001 -0.000001 0.000541 -0.000002 0.000121 0.000009 25 N 0.000035 0.000004 0.000901 -0.000218 -0.000163 0.000326 26 H -0.000005 -0.000002 -0.011299 0.001632 -0.002182 -0.000423 27 C -0.000001 0.000018 0.000245 -0.000383 -0.000329 -0.000529 28 H -0.000001 0.000010 -0.000024 0.000075 -0.000063 -0.000076 29 H -0.000002 -0.000023 -0.000008 0.000466 0.000103 0.001263 30 H 0.000000 0.000001 0.000059 -0.000006 -0.000046 0.000017 13 14 15 16 17 18 1 C 0.006069 -0.012972 -0.005877 0.384759 -0.035106 0.000100 2 O -0.000095 0.015158 -0.000756 -0.050512 0.005284 -0.000002 3 H -0.000101 -0.001953 0.000131 0.004680 0.000738 0.000044 4 H 0.000025 -0.000653 0.000008 0.007412 0.000066 -0.000000 5 C 0.000085 -0.003542 0.003982 -0.057767 0.002375 0.000001 6 H 0.000006 0.000189 -0.000046 0.003289 0.000206 0.000000 7 H -0.000079 0.000674 -0.000252 0.000672 -0.000283 -0.000000 8 H 0.000494 -0.000306 -0.001899 0.003527 -0.000170 0.000000 9 C 0.000014 0.000014 -0.000014 0.001811 -0.015307 0.327541 10 N -0.020142 -0.045981 -0.035367 -0.059198 0.000328 -0.000285 11 H -0.010991 0.003578 0.002904 -0.002930 0.004944 0.002399 12 C 0.405765 0.405077 0.413476 0.003034 -0.000427 0.000004 13 H 0.525877 -0.026928 -0.021284 -0.000174 0.000009 0.000004 14 H -0.026928 0.580043 -0.039781 0.000117 0.000061 -0.000002 15 H -0.021284 -0.039781 0.545369 0.000002 -0.000059 -0.000000 16 O -0.000174 0.000117 0.000002 7.877366 0.296758 -0.000159 17 H 0.000009 0.000061 -0.000059 0.296758 0.335871 0.002514 18 C 0.000004 -0.000002 -0.000000 -0.000159 0.002514 5.008158 19 H -0.000001 0.000000 0.000000 0.000009 -0.000181 0.383429 20 H -0.000001 0.000000 0.000000 0.000016 -0.000168 0.391289 21 H -0.000000 0.000000 0.000000 0.000018 0.000015 0.388258 22 O 0.000014 -0.000011 -0.000001 -0.045529 0.105161 -0.090550 23 O 0.001172 -0.000173 -0.000082 -0.000152 0.001413 -0.085823 24 H 0.000001 -0.000038 0.000001 -0.000082 0.000132 0.000032 25 N 0.000009 0.000569 0.000001 -0.000485 -0.000188 -0.000267 26 H 0.000092 -0.000679 0.000064 -0.000335 0.001077 0.001117 27 C 0.000043 0.000885 0.000034 0.000012 -0.000034 0.000018 28 H 0.000007 0.000029 -0.000002 0.000006 -0.000012 -0.000001 29 H 0.000522 -0.000809 0.000131 -0.000014 0.000026 0.000007 30 H -0.000013 0.000161 -0.000003 0.000001 -0.000010 -0.000012 19 20 21 22 23 24 1 C -0.000008 0.000004 -0.000016 0.002070 0.001308 -0.000041 2 O 0.000000 0.000000 0.000000 -0.000075 -0.000029 0.002783 3 H -0.000012 0.000000 -0.000000 0.000528 -0.000393 -0.007134 4 H 0.000000 -0.000000 0.000000 -0.000048 -0.000020 -0.000205 5 C -0.000000 0.000000 -0.000000 0.000013 0.000005 -0.000007 6 H -0.000000 -0.000000 -0.000000 0.000012 0.000004 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000011 0.000002 -0.000001 9 C -0.031480 -0.022226 -0.033912 0.494510 0.449875 0.000541 10 N 0.000021 0.000045 0.000010 0.000531 -0.027902 -0.000002 11 H -0.000059 -0.000441 -0.000059 -0.002093 0.066347 0.000121 12 C -0.000001 0.000000 -0.000000 0.000047 -0.000367 0.000009 13 H -0.000001 -0.000001 -0.000000 0.000014 0.001172 0.000001 14 H 0.000000 0.000000 0.000000 -0.000011 -0.000173 -0.000038 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000082 0.000001 16 O 0.000009 0.000016 0.000018 -0.045529 -0.000152 -0.000082 17 H -0.000181 -0.000168 0.000015 0.105161 0.001413 0.000132 18 C 0.383429 0.391289 0.388258 -0.090550 -0.085823 0.000032 19 H 0.551248 -0.018610 -0.020952 0.004229 0.009352 -0.000021 20 H -0.018610 0.528607 -0.017930 0.000630 0.000895 -0.000001 21 H -0.020952 -0.017930 0.542921 0.009293 0.003922 -0.000002 22 O 0.004229 0.000630 0.009293 8.125008 -0.098147 0.000211 23 O 0.009352 0.000895 0.003922 -0.098147 8.183748 0.000071 24 H -0.000021 -0.000001 -0.000002 0.000211 0.000071 0.437400 25 N -0.000004 -0.000003 0.000053 0.000848 -0.035452 0.360689 26 H 0.000131 0.000089 -0.000411 0.001390 0.069513 -0.018217 27 C -0.000001 -0.000000 -0.000002 0.000009 0.001229 -0.029172 28 H 0.000000 -0.000000 0.000000 -0.000001 -0.000056 -0.004833 29 H -0.000002 -0.000000 -0.000000 -0.000005 0.000603 0.006804 30 H 0.000016 0.000000 0.000000 -0.000003 0.000298 -0.005276 25 26 27 28 29 30 1 C 0.001126 0.002059 0.000031 0.000015 0.000181 -0.000022 2 O -0.113680 0.001213 0.006410 0.001996 0.000162 -0.000200 3 H 0.193111 -0.010204 -0.022255 -0.004454 -0.003248 0.003484 4 H 0.007791 0.000157 -0.000403 0.000129 -0.000017 -0.000000 5 C 0.000039 0.000025 -0.000011 0.000004 -0.000005 0.000000 6 H 0.000028 -0.000005 -0.000001 -0.000001 -0.000001 0.000000 7 H 0.000035 -0.000005 -0.000001 -0.000001 -0.000002 0.000000 8 H 0.000004 -0.000002 0.000018 0.000010 -0.000023 0.000001 9 C 0.000901 -0.011299 0.000245 -0.000024 -0.000008 0.000059 10 N -0.000218 0.001632 -0.000383 0.000075 0.000466 -0.000006 11 H -0.000163 -0.002182 -0.000329 -0.000063 0.000103 -0.000046 12 C 0.000326 -0.000423 -0.000529 -0.000076 0.001263 0.000017 13 H 0.000009 0.000092 0.000043 0.000007 0.000522 -0.000013 14 H 0.000569 -0.000679 0.000885 0.000029 -0.000809 0.000161 15 H 0.000001 0.000064 0.000034 -0.000002 0.000131 -0.000003 16 O -0.000485 -0.000335 0.000012 0.000006 -0.000014 0.000001 17 H -0.000188 0.001077 -0.000034 -0.000012 0.000026 -0.000010 18 C -0.000267 0.001117 0.000018 -0.000001 0.000007 -0.000012 19 H -0.000004 0.000131 -0.000001 0.000000 -0.000002 0.000016 20 H -0.000003 0.000089 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000053 -0.000411 -0.000002 0.000000 -0.000000 0.000000 22 O 0.000848 0.001390 0.000009 -0.000001 -0.000005 -0.000003 23 O -0.035452 0.069513 0.001229 -0.000056 0.000603 0.000298 24 H 0.360689 -0.018217 -0.029172 -0.004833 0.006804 -0.005276 25 N 6.563914 0.317469 0.267165 -0.027674 -0.030312 -0.024588 26 H 0.317469 0.406968 -0.031782 0.006797 -0.005505 -0.006125 27 C 0.267165 -0.031782 4.811395 0.410104 0.408733 0.411796 28 H -0.027674 0.006797 0.410104 0.522826 -0.022963 -0.025106 29 H -0.030312 -0.005505 0.408733 -0.022963 0.519315 -0.025053 30 H -0.024588 -0.006125 0.411796 -0.025106 -0.025053 0.526391 Mulliken charges: 1 1 C 0.326218 2 O -0.613095 3 H 0.346007 4 H 0.269471 5 C -0.280051 6 H 0.135218 7 H 0.144992 8 H 0.140135 9 C 0.307820 10 N -0.384054 11 H 0.241689 12 C -0.238331 13 H 0.139603 14 H 0.127272 15 H 0.139322 16 O -0.366153 17 H 0.294970 18 C -0.327813 19 H 0.122895 20 H 0.137804 21 H 0.128793 22 O -0.508063 23 O -0.541160 24 H 0.256239 25 N -0.481044 26 H 0.277383 27 C -0.233223 28 H 0.143268 29 H 0.149652 30 H 0.144238 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.326218 2 O -0.343625 5 C 0.140294 9 C 0.307820 10 N -0.142364 12 C 0.167865 16 O -0.071183 18 C 0.061680 22 O -0.508063 23 O -0.541160 25 N 0.398584 27 C 0.203934 APT charges: 1 1 C 1.723374 2 O -1.258880 3 H 0.807629 4 H 0.244382 5 C -0.075569 6 H 0.026201 7 H 0.002345 8 H 0.025878 9 C 1.409820 10 N -0.953571 11 H 0.388606 12 C 0.373640 13 H 0.013597 14 H -0.034835 15 H -0.024599 16 O -1.133717 17 H 0.763716 18 C -0.098997 19 H -0.000712 20 H 0.008388 21 H 0.001109 22 O -1.156968 23 O -1.231998 24 H 0.182299 25 N -0.727166 26 H 0.427497 27 C 0.299863 28 H -0.000492 29 H 0.015685 30 H -0.016523 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723374 2 O -1.014498 5 C -0.021145 9 C 1.409820 10 N -0.564965 12 C 0.327803 16 O -0.370001 18 C -0.090212 22 O -1.156968 23 O -1.231998 25 N 0.690259 27 C 0.298532 Electronic spatial extent (au): = 2689.7243 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8461 Y= 5.1565 Z= -0.4513 Tot= 5.9070 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.4695 YY= -68.6784 ZZ= -70.7078 XY= 4.6047 XZ= -2.0300 YZ= -7.1431 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5176 YY= 2.2735 ZZ= 0.2441 XY= 4.6047 XZ= -2.0300 YZ= -7.1431 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3873 YYY= 45.1483 ZZZ= -18.5687 XYY= -2.5767 XXY= -10.2046 XXZ= -0.0511 XZZ= -13.2251 YZZ= 12.3256 YYZ= -3.8346 XYZ= -10.8533 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1886.8237 YYYY= -968.7038 ZZZZ= -429.7981 XXXY= 22.0484 XXXZ= 4.9408 YYYX= 12.6430 YYYZ= -36.3910 ZZZX= 14.1778 ZZZY= -15.0328 XXYY= -491.1033 XXZZ= -386.4612 YYZZ= -247.2036 XXYZ= -13.0174 YYXZ= 2.1379 ZZXY= 2.4142 N-N= 8.366487479563D+02 E-N=-3.197660823632D+03 KE= 6.476729442035D+02 Exact polarizability: 129.554 1.750 117.094 2.008 4.891 110.682 Approx polarizability: 110.397 -0.128 108.900 2.595 7.769 109.695 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000041 0.000000101 -0.000001148 2 8 0.000001006 0.000000305 -0.000001324 3 1 0.000000370 0.000000121 -0.000000167 4 1 0.000000589 0.000000177 -0.000000498 5 6 -0.000000016 0.000000204 -0.000002257 6 1 0.000000265 0.000000146 -0.000001034 7 1 -0.000000236 0.000000049 -0.000001000 8 1 -0.000000087 0.000000090 -0.000001074 9 6 -0.000000098 -0.000000392 0.000001862 10 7 -0.000000804 -0.000000114 -0.000000789 11 1 -0.000000309 -0.000000084 0.000000019 12 6 -0.000001300 -0.000000138 -0.000001126 13 1 -0.000000742 -0.000000123 -0.000000250 14 1 -0.000000331 -0.000000035 -0.000000525 15 1 -0.000000691 -0.000000079 -0.000000741 16 8 0.000000634 0.000000198 -0.000000877 17 1 0.000000130 0.000000019 -0.000000002 18 6 -0.000011977 0.000005105 -0.000004362 19 1 0.000004582 0.000008166 0.000001894 20 1 0.000001791 -0.000008628 0.000014078 21 1 0.000004537 -0.000004944 -0.000005751 22 8 0.000000562 0.000000073 0.000001322 23 8 -0.000000496 -0.000000455 0.000001330 24 1 0.000000553 0.000000103 0.000000392 25 7 0.000000853 0.000000168 0.000000585 26 1 0.000000149 0.000000005 0.000000321 27 6 0.000000453 -0.000000014 0.000000484 28 1 0.000000421 0.000000045 0.000000099 29 1 -0.000000033 -0.000000048 0.000000033 30 1 0.000000184 -0.000000021 0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014078 RMS 0.000002719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07306 0.00007 0.00019 0.00025 0.00065 Eigenvalues --- 0.00082 0.00100 0.00137 0.00157 0.00207 Eigenvalues --- 0.00238 0.00291 0.00421 0.00593 0.00783 Eigenvalues --- 0.00863 0.01137 0.01372 0.01435 0.01746 Eigenvalues --- 0.02363 0.02883 0.03172 0.03397 0.03869 Eigenvalues --- 0.04296 0.04492 0.04770 0.04933 0.05281 Eigenvalues --- 0.05687 0.06477 0.07144 0.07842 0.08153 Eigenvalues --- 0.08294 0.08880 0.09547 0.09567 0.09796 Eigenvalues --- 0.09958 0.10205 0.10413 0.10642 0.11409 Eigenvalues --- 0.11910 0.12700 0.13461 0.14571 0.15368 Eigenvalues --- 0.15725 0.17364 0.17660 0.19259 0.21479 Eigenvalues --- 0.23154 0.23770 0.24291 0.28973 0.32636 Eigenvalues --- 0.39769 0.40741 0.44274 0.53186 0.62310 Eigenvalues --- 0.64776 0.65570 0.72722 0.76918 0.78198 Eigenvalues --- 0.81152 0.83175 0.83993 0.85684 0.86203 Eigenvalues --- 0.87077 0.89724 0.94244 1.05947 1.07632 Eigenvalues --- 1.10008 1.11130 1.16531 1.37746 Eigenvectors required to have negative eigenvalues: X3 Y2 Y1 Y3 Z1 1 0.59216 -0.41122 0.33931 0.30368 -0.28948 Z2 Z3 Y4 Z4 X17 1 0.22686 0.14293 -0.13373 0.10607 -0.09556 RFO step: Lambda0=8.124056983D-14 Lambda=-9.23743971D-08. Linear search not attempted -- option 19 set. B after Tr= -0.000036 -0.000178 -0.000160 Rot= 1.000000 -0.000024 0.000002 0.000017 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.85708 0.00000 0.00000 -0.00003 -0.00012 -2.85721 Y1 -1.58524 0.00000 0.00000 0.00022 0.00015 -1.58509 Z1 -0.22453 -0.00000 0.00000 -0.00066 -0.00091 -0.22544 X2 -3.27043 0.00000 0.00000 0.00005 0.00007 -3.27036 Y2 1.25943 0.00000 0.00000 0.00051 0.00055 1.25999 Z2 -2.25121 -0.00000 0.00000 -0.00031 -0.00042 -2.25163 X3 -1.21688 0.00000 0.00000 -0.00007 -0.00001 -1.21688 Y3 2.47274 0.00000 0.00000 0.00092 0.00089 2.47363 Z3 -2.17756 -0.00000 0.00000 -0.00027 -0.00032 -2.17788 X4 -3.49597 0.00000 0.00000 0.00006 0.00006 -3.49591 Y4 0.57233 0.00000 0.00000 0.00069 0.00082 0.57315 Z4 -3.91522 -0.00000 0.00000 -0.00039 -0.00053 -3.91576 X5 -5.58373 -0.00000 0.00000 -0.00012 -0.00024 -5.58397 Y5 -2.38196 0.00000 0.00000 0.00050 0.00052 -2.38144 Z5 -0.14737 -0.00000 0.00000 -0.00066 -0.00096 -0.14833 X6 -6.16374 0.00000 0.00000 -0.00022 -0.00035 -6.16409 Y6 -2.99132 0.00000 0.00000 0.00073 0.00086 -2.99046 Z6 -2.02499 -0.00000 0.00000 -0.00070 -0.00103 -2.02602 X7 -5.75415 -0.00000 0.00000 -0.00024 -0.00042 -5.75457 Y7 -3.97921 0.00000 0.00000 0.00039 0.00036 -3.97886 Z7 1.15218 -0.00000 0.00000 -0.00081 -0.00119 1.15099 X8 -6.80569 -0.00000 0.00000 0.00004 -0.00002 -6.80572 Y8 -0.85332 0.00000 0.00000 0.00056 0.00060 -0.85272 Z8 0.47938 -0.00000 0.00000 -0.00049 -0.00073 0.47866 X9 4.46621 -0.00000 0.00000 0.00001 -0.00007 4.46614 Y9 -1.17785 -0.00000 0.00000 -0.00144 -0.00178 -1.17963 Z9 0.23216 0.00000 0.00000 -0.00044 -0.00064 0.23152 X10 -1.82320 -0.00000 0.00000 0.00017 0.00010 -1.82310 Y10 -0.63363 -0.00000 0.00000 -0.00015 -0.00035 -0.63399 Z10 1.92605 -0.00000 0.00000 -0.00060 -0.00080 1.92525 X11 0.07434 -0.00000 0.00000 0.00013 0.00008 0.07442 Y11 -0.26365 -0.00000 0.00000 0.00003 -0.00024 -0.26389 Z11 1.83544 0.00000 0.00000 -0.00088 -0.00105 1.83439 X12 -3.24780 -0.00000 0.00000 0.00023 0.00021 -3.24759 Y12 1.07669 -0.00000 0.00000 -0.00056 -0.00079 1.07589 Z12 3.52655 -0.00000 0.00000 -0.00011 -0.00023 3.52631 X13 -1.97432 -0.00000 0.00000 0.00035 0.00035 -1.97397 Y13 1.81576 -0.00000 0.00000 -0.00069 -0.00104 1.81472 Z13 4.96680 -0.00000 0.00000 -0.00014 -0.00023 4.96657 X14 -4.04108 -0.00000 0.00000 -0.00009 -0.00004 -4.04113 Y14 2.66334 -0.00000 0.00000 -0.00044 -0.00059 2.66274 Z14 2.45677 -0.00000 0.00000 0.00030 0.00025 2.45702 X15 -4.78806 -0.00000 0.00000 0.00045 0.00040 -4.78766 Y15 0.09544 -0.00000 0.00000 -0.00088 -0.00110 0.09434 Z15 4.48915 -0.00000 0.00000 -0.00007 -0.00025 4.48890 X16 -1.43380 0.00000 0.00000 -0.00024 -0.00038 -1.43418 Y16 -3.05614 0.00000 0.00000 0.00025 0.00020 -3.05594 Z16 -1.63363 -0.00000 0.00000 -0.00090 -0.00121 -1.63484 X17 0.45821 0.00000 0.00000 -0.00010 -0.00023 0.45798 Y17 -2.73421 0.00000 0.00000 -0.00112 -0.00125 -2.73546 Z17 -1.42846 -0.00000 0.00000 0.00011 -0.00018 -1.42864 X18 7.23173 -0.00001 0.00000 0.00036 0.00026 7.23199 Y18 -1.74418 0.00001 0.00000 0.00071 0.00025 -1.74394 Z18 0.74025 -0.00000 0.00000 0.00001 -0.00020 0.74005 X19 8.24475 0.00000 0.00000 0.00244 0.00239 8.24714 Y19 -0.02775 0.00001 0.00000 0.00514 0.00461 -0.02313 Z19 1.26047 0.00000 0.00000 -0.01828 -0.01840 1.24207 X20 7.34212 0.00000 0.00000 0.00201 0.00186 7.34398 Y20 -3.05988 -0.00001 0.00000 0.01697 0.01642 -3.04345 Z20 2.33099 0.00001 0.00000 0.01340 0.01313 2.34412 X21 8.10580 0.00000 0.00000 -0.00285 -0.00297 8.10283 Y21 -2.64164 -0.00000 0.00000 -0.01579 -0.01620 -2.65785 Z21 -0.89452 -0.00001 0.00000 0.00740 0.00715 -0.88737 X22 3.32375 0.00000 0.00000 0.00001 -0.00011 3.32364 Y22 -2.58185 0.00000 0.00000 -0.00371 -0.00394 -2.58579 Z22 -1.29873 0.00000 0.00000 0.00175 0.00148 -1.29725 X23 3.47282 -0.00000 0.00000 -0.00018 -0.00020 3.47263 Y23 0.64285 -0.00000 0.00000 -0.00021 -0.00057 0.64228 Z23 1.41235 0.00000 0.00000 -0.00237 -0.00248 1.40986 X24 1.63958 0.00000 0.00000 -0.00118 -0.00106 1.63852 Y24 3.93017 0.00000 0.00000 0.00283 0.00276 3.93293 Z24 -3.54904 0.00000 0.00000 -0.00047 -0.00044 -3.54947 X25 0.72402 0.00000 0.00000 -0.00027 -0.00017 0.72385 Y25 3.70564 0.00000 0.00000 0.00106 0.00095 3.70659 Z25 -1.87880 0.00000 0.00000 -0.00022 -0.00020 -1.87900 X26 1.88510 0.00000 0.00000 0.00046 0.00052 1.88562 Y26 2.65528 0.00000 0.00000 0.00022 0.00002 2.65529 Z26 -0.69771 0.00000 0.00000 -0.00164 -0.00166 -0.69938 X27 0.12623 0.00000 0.00000 -0.00020 -0.00002 0.12621 Y27 6.16232 -0.00000 0.00000 -0.00013 -0.00027 6.16204 Z27 -0.72489 0.00000 0.00000 0.00235 0.00249 -0.72240 X28 -1.16933 0.00000 0.00000 -0.00126 -0.00104 -1.17037 Y28 7.20338 0.00000 0.00000 0.00062 0.00058 7.20396 Z28 -1.94186 0.00000 0.00000 0.00412 0.00430 -1.93756 X29 -0.79902 -0.00000 0.00000 0.00106 0.00122 -0.79780 Y29 5.82712 -0.00000 0.00000 -0.00200 -0.00221 5.82491 Z29 1.08452 0.00000 0.00000 0.00265 0.00277 1.08729 X30 1.82562 0.00000 0.00000 -0.00030 -0.00008 1.82554 Y30 7.28533 -0.00000 0.00000 0.00003 -0.00019 7.28514 Z30 -0.40752 0.00000 0.00000 0.00229 0.00248 -0.40504 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.018402 0.001800 NO RMS Displacement 0.003711 0.001200 NO Predicted change in Energy=-4.781617D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511969 -0.838795 -0.119300 2 8 0 -1.730600 0.666756 -1.191513 3 1 0 -0.643948 1.308987 -1.152483 4 1 0 -1.849956 0.303299 -2.072129 5 6 0 -2.954910 -1.260203 -0.078490 6 1 0 -3.261894 -1.582481 -1.072122 7 1 0 -3.045189 -2.105521 0.609080 8 1 0 -3.601431 -0.451242 0.253294 9 6 0 2.363382 -0.624232 0.122517 10 7 0 -0.964742 -0.335491 1.018798 11 1 0 0.039384 -0.139644 0.970719 12 6 0 -1.718550 0.569338 1.866044 13 1 0 -1.044581 0.960309 2.628198 14 1 0 -2.138472 1.409063 1.300197 15 1 0 -2.533522 0.049921 2.375425 16 8 0 -0.758934 -1.617132 -0.865122 17 1 0 0.242353 -1.447542 -0.756003 18 6 0 3.827003 -0.922852 0.391617 19 1 0 4.364197 -0.012240 0.657275 20 1 0 3.886269 -1.610527 1.240456 21 1 0 4.287831 -1.406472 -0.469577 22 8 0 1.758797 -1.368342 -0.686475 23 8 0 1.837634 0.339879 0.746068 24 1 0 0.867069 2.081216 -1.878301 25 7 0 0.383045 1.961444 -0.994323 26 1 0 0.997825 1.405120 -0.370095 27 6 0 0.066788 3.260814 -0.382279 28 1 0 -0.619333 3.812170 -1.025315 29 1 0 -0.422177 3.082410 0.575368 30 1 0 0.966036 3.855131 -0.214337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.861216 0.000000 3 H 2.536513 1.262853 0.000000 4 H 2.287391 0.960121 1.819784 0.000000 5 C 1.503772 2.539867 3.618666 2.764065 0.000000 6 H 2.126777 2.723635 3.901371 2.559248 1.088764 7 H 2.117994 3.557499 4.530776 3.797352 1.093374 8 H 2.157516 2.614841 3.717704 3.007422 1.087422 9 C 3.888811 4.489322 3.795655 4.840352 5.359952 10 N 1.359426 2.544899 2.742568 3.278031 2.453548 11 H 2.020803 2.908327 2.659598 3.608979 3.364860 12 C 2.442766 3.059132 3.288368 3.949336 2.942281 13 H 3.317223 3.891913 3.817805 4.813872 3.988256 14 H 2.731363 2.631728 2.873892 3.560693 3.113250 15 H 2.838492 3.707858 4.195459 4.506906 2.813484 16 O 1.314960 2.503360 2.942443 2.516993 2.359767 17 H 1.963061 2.924460 2.922530 3.029091 3.273623 18 C 5.364021 5.993338 5.230177 6.308832 6.806552 19 H 5.984613 6.405123 5.486564 6.794477 7.461105 20 H 5.620096 6.530674 5.896829 6.894943 6.975964 21 H 5.838033 6.406324 5.671201 6.569926 7.254767 22 O 3.361550 4.070943 3.627456 4.211594 4.753985 23 O 3.654856 4.073495 3.271378 4.641325 5.119437 24 H 4.156967 3.036488 1.845622 3.252812 5.386271 25 N 3.492576 2.486483 1.226960 2.982852 4.728605 26 H 3.375962 2.943504 1.821206 3.495825 4.776305 27 C 4.400957 3.258005 2.215397 3.908503 5.446332 28 H 4.821736 3.340085 2.506532 3.862956 5.663953 29 H 4.128687 3.266377 2.485897 4.095272 5.069571 30 H 5.308717 4.288642 3.155157 4.898644 6.446620 6 7 8 9 10 6 H 0.000000 7 H 1.773970 0.000000 8 H 1.775307 1.781187 0.000000 9 C 5.830020 5.628819 5.968753 0.000000 10 N 3.347214 2.762089 2.748003 3.458772 0.000000 11 H 4.141668 3.675602 3.723885 2.520960 1.024176 12 C 3.955384 3.239569 2.681005 4.596375 1.450782 13 H 5.007457 4.180740 3.764323 4.517015 2.067762 14 H 3.979863 3.694873 2.587854 5.078179 2.121390 15 H 3.883406 2.833322 2.427969 5.432287 2.109514 16 O 2.511745 2.763830 3.269548 3.422007 2.287819 17 H 3.521063 3.619989 4.097068 2.438934 2.417365 18 C 7.268432 6.976605 7.444674 1.517819 4.868179 19 H 7.975823 7.699556 7.987938 2.159575 5.350961 20 H 7.512992 6.977734 7.640948 2.131138 5.020674 21 H 7.575777 7.444821 7.979691 2.160088 5.563433 22 O 5.040032 5.029929 5.518721 1.254468 3.375264 23 O 5.745126 5.462665 5.518344 1.262829 2.895483 24 H 5.578615 6.246727 5.560983 3.682618 4.193946 25 N 5.084393 5.555529 4.822204 3.443078 3.338428 26 H 5.250125 5.443285 4.998785 2.495131 2.968235 27 C 5.917222 6.282097 5.257294 4.541227 3.995057 28 H 6.007294 6.601144 5.357651 5.467703 4.636895 29 H 5.704334 5.813429 4.764250 4.658714 3.488990 30 H 6.941096 7.231689 6.294861 4.704332 4.775965 11 12 13 14 15 11 H 0.000000 12 C 2.096329 0.000000 13 H 2.265417 1.089940 0.000000 14 H 2.692602 1.096201 1.778079 0.000000 15 H 2.937512 1.092447 1.763418 1.777483 0.000000 16 O 2.488090 3.627780 4.350642 3.968575 4.053316 17 H 2.175629 3.845527 4.348191 4.249291 4.444515 18 C 3.910861 5.929057 5.681630 6.469175 6.733354 19 H 4.338029 6.228898 5.838260 6.687164 7.108757 20 H 4.127322 6.046253 5.731345 6.739362 6.727478 21 H 4.661396 6.740591 6.605489 7.235793 7.532992 22 O 2.685586 4.728837 4.926318 5.181655 5.459918 23 O 1.874597 3.735431 3.497787 4.154471 4.673958 24 H 3.705967 4.794927 5.021889 4.425823 5.812431 25 N 2.897251 3.812659 4.020330 3.453693 4.849277 26 H 2.258913 3.616289 3.655003 3.553343 4.673848 27 C 3.659845 3.935280 3.948473 3.335098 4.967532 28 H 4.476035 4.481540 4.654257 3.672970 5.420670 29 H 3.278868 3.108369 3.017418 2.504223 4.110227 30 H 4.268638 4.725614 4.527978 4.232615 5.782162 16 17 18 19 20 16 O 0.000000 17 H 1.021392 0.000000 18 C 4.805438 3.800270 0.000000 19 H 5.580308 4.587706 1.090122 0.000000 20 H 5.100138 4.158190 1.094046 1.767211 0.000000 21 H 5.066623 4.055814 1.089911 1.794299 1.768362 22 O 2.536292 1.520102 2.374493 3.229982 2.880600 23 O 3.628772 2.827722 2.382795 2.552527 2.871482 24 H 4.165117 3.755258 4.789380 4.800168 5.698349 25 N 3.758593 3.420202 4.701153 4.740546 5.479580 26 H 3.530618 2.976129 3.742179 3.794319 4.475612 27 C 4.970846 4.726427 5.678133 5.501026 6.399349 28 H 5.433459 5.336629 6.648160 6.503292 7.405391 29 H 4.926877 4.768083 5.842210 5.700259 6.405366 30 H 5.774487 5.379169 5.601913 5.221472 6.365343 21 22 23 24 25 21 H 0.000000 22 O 2.538605 0.000000 23 O 3.245150 2.230787 0.000000 24 H 5.084298 3.757004 3.295688 0.000000 25 N 5.183201 3.615929 2.788236 1.014909 0.000000 26 H 4.328866 2.893314 1.756655 1.657977 1.037840 27 C 6.293519 4.938068 3.597349 2.066393 1.470706 28 H 7.184938 5.710343 4.607742 2.435811 2.104972 29 H 6.589852 5.114498 3.557719 2.947039 2.090186 30 H 6.227675 5.304343 3.746873 2.434203 2.129391 26 27 28 29 30 26 H 0.000000 27 C 2.076193 0.000000 28 H 2.972946 1.090069 0.000000 29 H 2.392407 1.089956 1.770200 0.000000 30 H 2.455163 1.090901 1.781271 1.774224 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462445 -1.000294 -0.129047 2 8 0 -1.806724 0.556626 -1.089046 3 1 0 -0.767929 1.271293 -1.018675 4 1 0 -1.915748 0.247773 -1.991573 5 6 0 -2.870828 -1.526521 -0.099549 6 1 0 -3.171931 -1.800063 -1.109459 7 1 0 -2.888450 -2.422015 0.527546 8 1 0 -3.567134 -0.791411 0.297008 9 6 0 2.391580 -0.524082 0.077285 10 7 0 -0.932015 -0.539378 1.034670 11 1 0 0.054631 -0.268725 0.987616 12 6 0 -1.732875 0.247447 1.953526 13 1 0 -1.074813 0.631945 2.732684 14 1 0 -2.221498 1.092083 1.454032 15 1 0 -2.499598 -0.363651 2.435331 16 8 0 -0.669522 -1.668391 -0.937775 17 1 0 0.318980 -1.435025 -0.829862 18 6 0 3.877316 -0.734360 0.305639 19 1 0 4.353131 0.191897 0.628151 20 1 0 4.000532 -1.473456 1.102815 21 1 0 4.355804 -1.122265 -0.593519 22 8 0 1.826967 -1.251667 -0.774492 23 8 0 1.809937 0.353772 0.774278 24 1 0 0.671116 2.199231 -1.707442 25 7 0 0.212780 1.983527 -0.827987 26 1 0 0.876648 1.430852 -0.252712 27 6 0 -0.183965 3.210864 -0.121437 28 1 0 -0.918967 3.754761 -0.714901 29 1 0 -0.641741 2.931333 0.827409 30 1 0 0.673650 3.855354 0.076541 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9578824 0.5961130 0.4737816 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.6573391359 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 836.6362323815 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= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000123 -0.000028 -0.000074 Ang= 0.02 deg. 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= 13777347. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2127. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 2138 1486. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2127. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2142 1618. Error on total polarization charges = 0.00565 SCF Done: E(RwB97XD) = -649.903055613 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.69D+01 1.56D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 3.82D+00 3.77D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 7.45D-02 2.79D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.74D-04 2.62D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.91D-06 1.64D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.44D-08 1.47D-05. 81 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.84D-11 1.60D-06. 15 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.84D-13 1.07D-07. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.86D-15 5.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.49D-15 Solved reduced A of dimension 639 with 93 vectors. Isotropic polarizability for W= 0.000000 119.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24858 -19.21472 -19.19117 -19.18912 -14.46875 Alpha occ. eigenvalues -- -14.43354 -10.42511 -10.37595 -10.32441 -10.31009 Alpha occ. eigenvalues -- -10.28125 -10.26238 -1.17470 -1.14119 -1.07168 Alpha occ. eigenvalues -- -1.04758 -1.03088 -1.02054 -0.85223 -0.81282 Alpha occ. eigenvalues -- -0.79740 -0.79302 -0.69531 -0.65452 -0.63533 Alpha occ. eigenvalues -- -0.62305 -0.59498 -0.57801 -0.57442 -0.55723 Alpha occ. eigenvalues -- -0.52909 -0.52388 -0.52185 -0.51737 -0.51175 Alpha occ. eigenvalues -- -0.50623 -0.48591 -0.48302 -0.48057 -0.46808 Alpha occ. eigenvalues -- -0.46590 -0.46281 -0.44379 -0.43265 -0.37042 Alpha occ. eigenvalues -- -0.36416 -0.34621 -0.33864 -0.33050 -0.32451 Alpha virt. eigenvalues -- 0.10247 0.11570 0.11940 0.13386 0.13899 Alpha virt. eigenvalues -- 0.15122 0.16693 0.17152 0.17907 0.18590 Alpha virt. eigenvalues -- 0.19734 0.20678 0.20907 0.21376 0.22011 Alpha virt. eigenvalues -- 0.23198 0.23963 0.24563 0.26286 0.27402 Alpha virt. eigenvalues -- 0.29108 0.30696 0.31494 0.33961 0.35508 Alpha virt. eigenvalues -- 0.36577 0.37751 0.38252 0.39386 0.40376 Alpha virt. eigenvalues -- 0.40496 0.41118 0.41907 0.42097 0.43839 Alpha virt. eigenvalues -- 0.45451 0.46964 0.48079 0.48491 0.51113 Alpha virt. eigenvalues -- 0.51353 0.52470 0.54566 0.55845 0.57042 Alpha virt. eigenvalues -- 0.58362 0.59706 0.60860 0.62382 0.62737 Alpha virt. eigenvalues -- 0.63458 0.64864 0.65501 0.66317 0.67143 Alpha virt. eigenvalues -- 0.67317 0.67762 0.67884 0.68458 0.69418 Alpha virt. eigenvalues -- 0.69853 0.71084 0.72238 0.75354 0.75736 Alpha virt. eigenvalues -- 0.77644 0.78325 0.80067 0.83711 0.84807 Alpha virt. eigenvalues -- 0.86810 0.87062 0.88042 0.89687 0.93062 Alpha virt. eigenvalues -- 0.93722 0.94545 0.96755 1.00922 1.02270 Alpha virt. eigenvalues -- 1.04461 1.06856 1.07920 1.11182 1.12445 Alpha virt. eigenvalues -- 1.13545 1.15444 1.17464 1.21459 1.22714 Alpha virt. eigenvalues -- 1.23472 1.25650 1.25688 1.27598 1.32458 Alpha virt. eigenvalues -- 1.32942 1.33837 1.39308 1.39616 1.43544 Alpha virt. eigenvalues -- 1.45060 1.46240 1.47966 1.50042 1.51071 Alpha virt. eigenvalues -- 1.51461 1.52143 1.52320 1.53616 1.54815 Alpha virt. eigenvalues -- 1.56092 1.56886 1.57954 1.58531 1.59312 Alpha virt. eigenvalues -- 1.59527 1.60133 1.61548 1.61861 1.62704 Alpha virt. eigenvalues -- 1.63685 1.65581 1.66209 1.66655 1.67412 Alpha virt. eigenvalues -- 1.69424 1.71653 1.73397 1.74280 1.76350 Alpha virt. eigenvalues -- 1.77750 1.79680 1.81966 1.82080 1.84752 Alpha virt. eigenvalues -- 1.86859 1.87676 1.89612 1.89834 1.92338 Alpha virt. eigenvalues -- 1.92984 1.93299 1.95092 1.96164 1.98295 Alpha virt. eigenvalues -- 2.00880 2.01692 2.01931 2.06040 2.08485 Alpha virt. eigenvalues -- 2.09515 2.12932 2.14207 2.15954 2.17684 Alpha virt. eigenvalues -- 2.19383 2.21553 2.22603 2.23694 2.25774 Alpha virt. eigenvalues -- 2.27282 2.30648 2.34057 2.38836 2.40583 Alpha virt. eigenvalues -- 2.42751 2.44614 2.45908 2.47390 2.48085 Alpha virt. eigenvalues -- 2.49259 2.49960 2.51280 2.53529 2.53858 Alpha virt. eigenvalues -- 2.55029 2.55393 2.56358 2.56736 2.57996 Alpha virt. eigenvalues -- 2.60339 2.62841 2.62944 2.63808 2.64197 Alpha virt. eigenvalues -- 2.64978 2.66392 2.67787 2.68849 2.71522 Alpha virt. eigenvalues -- 2.73398 2.73832 2.76635 2.79418 2.79842 Alpha virt. eigenvalues -- 2.82325 2.84464 2.85451 2.88271 2.90437 Alpha virt. eigenvalues -- 2.92090 2.96339 2.96992 3.00005 3.01731 Alpha virt. eigenvalues -- 3.02953 3.04322 3.07208 3.10557 3.14942 Alpha virt. eigenvalues -- 3.15968 3.16802 3.20391 3.22001 3.24833 Alpha virt. eigenvalues -- 3.26828 3.27415 3.29536 3.35189 3.39544 Alpha virt. eigenvalues -- 3.40069 3.42294 3.46261 3.47018 3.49301 Alpha virt. eigenvalues -- 3.57272 3.62678 3.65767 3.73308 3.74657 Alpha virt. eigenvalues -- 3.84218 3.87111 3.88288 3.88429 3.89204 Alpha virt. eigenvalues -- 3.89364 3.91289 3.95530 3.96165 3.99332 Alpha virt. eigenvalues -- 4.03395 4.10743 4.14891 4.24629 4.28905 Alpha virt. eigenvalues -- 4.64298 4.81139 4.90968 4.95748 4.98235 Alpha virt. eigenvalues -- 5.02620 5.05502 5.11894 5.15241 5.18801 Alpha virt. eigenvalues -- 5.25909 5.45500 5.49856 5.68697 5.77855 Alpha virt. eigenvalues -- 5.93861 5.99673 23.84982 23.93374 23.99730 Alpha virt. eigenvalues -- 24.02914 24.06553 24.07068 35.66920 35.73606 Alpha virt. eigenvalues -- 50.05477 50.08573 50.11645 50.16397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.704520 0.090019 -0.008729 -0.011234 0.342570 -0.023634 2 O 0.090019 8.276771 0.169960 0.295342 -0.039535 0.000101 3 H -0.008729 0.169960 0.349505 -0.013362 0.002772 -0.000226 4 H -0.011234 0.295342 -0.013362 0.443216 -0.002425 0.001112 5 C 0.342570 -0.039535 0.002772 -0.002425 4.916763 0.394985 6 H -0.023634 0.000101 -0.000226 0.001112 0.394985 0.519170 7 H -0.040780 0.004815 -0.000330 -0.000199 0.395562 -0.016031 8 H -0.022535 0.001707 -0.000083 -0.000187 0.397938 -0.019876 9 C 0.004257 -0.000340 0.000877 -0.000025 0.000082 -0.000003 10 N 0.384604 -0.052967 0.000738 0.004359 -0.072511 0.005526 11 H -0.031605 0.003517 0.000374 -0.000401 0.004010 -0.000127 12 C -0.057431 -0.003912 -0.000468 0.000102 -0.005352 0.000109 13 H 0.006069 -0.000095 -0.000101 0.000025 0.000085 0.000006 14 H -0.012970 0.015153 -0.001953 -0.000652 -0.003543 0.000189 15 H -0.005879 -0.000756 0.000131 0.000008 0.003982 -0.000046 16 O 0.384804 -0.050514 0.004680 0.007411 -0.057766 0.003290 17 H -0.035106 0.005277 0.000738 0.000065 0.002376 0.000206 18 C 0.000100 -0.000002 0.000044 -0.000000 0.000001 0.000000 19 H -0.000007 0.000000 -0.000012 0.000000 -0.000000 -0.000000 20 H 0.000004 0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H -0.000016 0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 O 0.002041 -0.000074 0.000525 -0.000048 0.000012 0.000012 23 O 0.001319 -0.000030 -0.000389 -0.000020 0.000005 0.000004 24 H -0.000042 0.002783 -0.007135 -0.000205 -0.000006 -0.000000 25 N 0.001126 -0.113675 0.193132 0.007790 0.000039 0.000028 26 H 0.002057 0.001214 -0.010202 0.000157 0.000025 -0.000005 27 C 0.000031 0.006407 -0.022258 -0.000403 -0.000011 -0.000001 28 H 0.000015 0.001997 -0.004454 0.000129 0.000004 -0.000001 29 H 0.000181 0.000160 -0.003246 -0.000017 -0.000005 -0.000001 30 H -0.000022 -0.000200 0.003484 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040780 -0.022535 0.004257 0.384604 -0.031605 -0.057431 2 O 0.004815 0.001707 -0.000340 -0.052967 0.003517 -0.003912 3 H -0.000330 -0.000083 0.000877 0.000738 0.000374 -0.000468 4 H -0.000199 -0.000187 -0.000025 0.004359 -0.000401 0.000102 5 C 0.395562 0.397938 0.000082 -0.072511 0.004010 -0.005352 6 H -0.016031 -0.019876 -0.000003 0.005526 -0.000127 0.000109 7 H 0.530727 -0.021057 -0.000002 0.002331 0.000022 -0.000812 8 H -0.021057 0.524116 0.000001 -0.003242 -0.000268 0.001693 9 C -0.000002 0.000001 4.535534 -0.001515 -0.008475 0.000387 10 N 0.002331 -0.003242 -0.001515 6.662925 0.343670 0.296558 11 H 0.000022 -0.000268 -0.008475 0.343670 0.418976 -0.032459 12 C -0.000812 0.001693 0.000387 0.296558 -0.032459 4.812744 13 H -0.000080 0.000494 0.000014 -0.020143 -0.010990 0.405764 14 H 0.000674 -0.000307 0.000014 -0.045987 0.003576 0.405082 15 H -0.000252 -0.001899 -0.000014 -0.035364 0.002906 0.413475 16 O 0.000673 0.003528 0.001817 -0.059202 -0.002939 0.003034 17 H -0.000283 -0.000170 -0.015300 0.000322 0.004952 -0.000427 18 C -0.000000 0.000000 0.327568 -0.000284 0.002391 0.000004 19 H -0.000000 -0.000000 -0.031387 0.000021 -0.000058 -0.000001 20 H 0.000000 -0.000000 -0.022242 0.000044 -0.000437 0.000000 21 H -0.000000 -0.000000 -0.033999 0.000010 -0.000061 -0.000000 22 O 0.000009 0.000011 0.494839 0.000539 -0.002086 0.000047 23 O -0.000001 0.000002 0.449608 -0.027906 0.066317 -0.000367 24 H -0.000001 -0.000001 0.000538 -0.000002 0.000120 0.000009 25 N 0.000035 0.000004 0.000894 -0.000215 -0.000167 0.000326 26 H -0.000005 -0.000002 -0.011262 0.001628 -0.002176 -0.000423 27 C -0.000001 0.000018 0.000244 -0.000383 -0.000331 -0.000529 28 H -0.000001 0.000010 -0.000024 0.000075 -0.000063 -0.000077 29 H -0.000002 -0.000023 -0.000008 0.000467 0.000104 0.001265 30 H 0.000000 0.000001 0.000059 -0.000006 -0.000046 0.000017 13 14 15 16 17 18 1 C 0.006069 -0.012970 -0.005879 0.384804 -0.035106 0.000100 2 O -0.000095 0.015153 -0.000756 -0.050514 0.005277 -0.000002 3 H -0.000101 -0.001953 0.000131 0.004680 0.000738 0.000044 4 H 0.000025 -0.000652 0.000008 0.007411 0.000065 -0.000000 5 C 0.000085 -0.003543 0.003982 -0.057766 0.002376 0.000001 6 H 0.000006 0.000189 -0.000046 0.003290 0.000206 0.000000 7 H -0.000080 0.000674 -0.000252 0.000673 -0.000283 -0.000000 8 H 0.000494 -0.000307 -0.001899 0.003528 -0.000170 0.000000 9 C 0.000014 0.000014 -0.000014 0.001817 -0.015300 0.327568 10 N -0.020143 -0.045987 -0.035364 -0.059202 0.000322 -0.000284 11 H -0.010990 0.003576 0.002906 -0.002939 0.004952 0.002391 12 C 0.405764 0.405082 0.413475 0.003034 -0.000427 0.000004 13 H 0.525886 -0.026932 -0.021284 -0.000174 0.000009 0.000004 14 H -0.026932 0.580058 -0.039782 0.000117 0.000061 -0.000002 15 H -0.021284 -0.039782 0.545363 0.000002 -0.000060 -0.000000 16 O -0.000174 0.000117 0.000002 7.877373 0.296723 -0.000159 17 H 0.000009 0.000061 -0.000060 0.296723 0.335910 0.002523 18 C 0.000004 -0.000002 -0.000000 -0.000159 0.002523 5.008200 19 H -0.000001 0.000000 0.000000 0.000009 -0.000181 0.383480 20 H -0.000001 0.000000 0.000000 0.000016 -0.000170 0.391288 21 H -0.000000 0.000000 0.000000 0.000019 0.000015 0.388185 22 O 0.000014 -0.000011 -0.000001 -0.045528 0.105183 -0.090538 23 O 0.001171 -0.000174 -0.000082 -0.000153 0.001418 -0.085860 24 H 0.000001 -0.000038 0.000001 -0.000082 0.000132 0.000032 25 N 0.000010 0.000568 0.000001 -0.000485 -0.000186 -0.000265 26 H 0.000091 -0.000676 0.000064 -0.000330 0.001072 0.001103 27 C 0.000042 0.000886 0.000034 0.000012 -0.000034 0.000018 28 H 0.000007 0.000029 -0.000002 0.000006 -0.000012 -0.000001 29 H 0.000524 -0.000816 0.000131 -0.000014 0.000026 0.000007 30 H -0.000013 0.000161 -0.000003 0.000001 -0.000010 -0.000012 19 20 21 22 23 24 1 C -0.000007 0.000004 -0.000016 0.002041 0.001319 -0.000042 2 O 0.000000 0.000000 0.000000 -0.000074 -0.000030 0.002783 3 H -0.000012 0.000000 -0.000000 0.000525 -0.000389 -0.007135 4 H 0.000000 -0.000000 0.000000 -0.000048 -0.000020 -0.000205 5 C -0.000000 0.000000 -0.000000 0.000012 0.000005 -0.000006 6 H -0.000000 -0.000000 -0.000000 0.000012 0.000004 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000011 0.000002 -0.000001 9 C -0.031387 -0.022242 -0.033999 0.494839 0.449608 0.000538 10 N 0.000021 0.000044 0.000010 0.000539 -0.027906 -0.000002 11 H -0.000058 -0.000437 -0.000061 -0.002086 0.066317 0.000120 12 C -0.000001 0.000000 -0.000000 0.000047 -0.000367 0.000009 13 H -0.000001 -0.000001 -0.000000 0.000014 0.001171 0.000001 14 H 0.000000 0.000000 0.000000 -0.000011 -0.000174 -0.000038 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000082 0.000001 16 O 0.000009 0.000016 0.000019 -0.045528 -0.000153 -0.000082 17 H -0.000181 -0.000170 0.000015 0.105183 0.001418 0.000132 18 C 0.383480 0.391288 0.388185 -0.090538 -0.085860 0.000032 19 H 0.551215 -0.018639 -0.020944 0.004195 0.009271 -0.000021 20 H -0.018639 0.528649 -0.017906 0.000614 0.000917 -0.000001 21 H -0.020944 -0.017906 0.542971 0.009368 0.003955 -0.000002 22 O 0.004195 0.000614 0.009368 8.124487 -0.098144 0.000205 23 O 0.009271 0.000917 0.003955 -0.098144 8.184305 0.000076 24 H -0.000021 -0.000001 -0.000002 0.000205 0.000076 0.437415 25 N -0.000004 -0.000003 0.000052 0.000835 -0.035454 0.360681 26 H 0.000129 0.000088 -0.000405 0.001407 0.069444 -0.018208 27 C -0.000000 -0.000000 -0.000002 0.000009 0.001236 -0.029173 28 H 0.000000 -0.000000 0.000000 -0.000001 -0.000056 -0.004831 29 H -0.000002 -0.000000 -0.000000 -0.000005 0.000606 0.006805 30 H 0.000016 0.000000 0.000000 -0.000003 0.000298 -0.005277 25 26 27 28 29 30 1 C 0.001126 0.002057 0.000031 0.000015 0.000181 -0.000022 2 O -0.113675 0.001214 0.006407 0.001997 0.000160 -0.000200 3 H 0.193132 -0.010202 -0.022258 -0.004454 -0.003246 0.003484 4 H 0.007790 0.000157 -0.000403 0.000129 -0.000017 -0.000000 5 C 0.000039 0.000025 -0.000011 0.000004 -0.000005 0.000000 6 H 0.000028 -0.000005 -0.000001 -0.000001 -0.000001 0.000000 7 H 0.000035 -0.000005 -0.000001 -0.000001 -0.000002 0.000000 8 H 0.000004 -0.000002 0.000018 0.000010 -0.000023 0.000001 9 C 0.000894 -0.011262 0.000244 -0.000024 -0.000008 0.000059 10 N -0.000215 0.001628 -0.000383 0.000075 0.000467 -0.000006 11 H -0.000167 -0.002176 -0.000331 -0.000063 0.000104 -0.000046 12 C 0.000326 -0.000423 -0.000529 -0.000077 0.001265 0.000017 13 H 0.000010 0.000091 0.000042 0.000007 0.000524 -0.000013 14 H 0.000568 -0.000676 0.000886 0.000029 -0.000816 0.000161 15 H 0.000001 0.000064 0.000034 -0.000002 0.000131 -0.000003 16 O -0.000485 -0.000330 0.000012 0.000006 -0.000014 0.000001 17 H -0.000186 0.001072 -0.000034 -0.000012 0.000026 -0.000010 18 C -0.000265 0.001103 0.000018 -0.000001 0.000007 -0.000012 19 H -0.000004 0.000129 -0.000000 0.000000 -0.000002 0.000016 20 H -0.000003 0.000088 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000052 -0.000405 -0.000002 0.000000 -0.000000 0.000000 22 O 0.000835 0.001407 0.000009 -0.000001 -0.000005 -0.000003 23 O -0.035454 0.069444 0.001236 -0.000056 0.000606 0.000298 24 H 0.360681 -0.018208 -0.029173 -0.004831 0.006805 -0.005277 25 N 6.563873 0.317525 0.267161 -0.027676 -0.030313 -0.024588 26 H 0.317525 0.406816 -0.031770 0.006797 -0.005507 -0.006124 27 C 0.267161 -0.031770 4.811392 0.410103 0.408731 0.411797 28 H -0.027676 0.006797 0.410103 0.522827 -0.022965 -0.025105 29 H -0.030313 -0.005507 0.408731 -0.022965 0.519317 -0.025054 30 H -0.024588 -0.006124 0.411797 -0.025105 -0.025054 0.526392 Mulliken charges: 1 1 C 0.326273 2 O -0.613126 3 H 0.345990 4 H 0.269463 5 C -0.280059 6 H 0.135215 7 H 0.144988 8 H 0.140129 9 C 0.307860 10 N -0.384091 11 H 0.241753 12 C -0.238358 13 H 0.139599 14 H 0.127276 15 H 0.139327 16 O -0.366167 17 H 0.294931 18 C -0.327824 19 H 0.122922 20 H 0.137779 21 H 0.128760 22 O -0.507915 23 O -0.541319 24 H 0.256228 25 N -0.481048 26 H 0.277478 27 C -0.233223 28 H 0.143268 29 H 0.149655 30 H 0.144236 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.326273 2 O -0.343663 5 C 0.140273 9 C 0.307860 10 N -0.142339 12 C 0.167844 16 O -0.071236 18 C 0.061637 22 O -0.507915 23 O -0.541319 25 N 0.398648 27 C 0.203936 APT charges: 1 1 C 1.723385 2 O -1.258868 3 H 0.807633 4 H 0.244363 5 C -0.075576 6 H 0.026204 7 H 0.002334 8 H 0.025872 9 C 1.409955 10 N -0.953621 11 H 0.388689 12 C 0.373634 13 H 0.013586 14 H -0.034779 15 H -0.024609 16 O -1.133795 17 H 0.763791 18 C -0.098951 19 H -0.000598 20 H 0.008347 21 H 0.000942 22 O -1.156732 23 O -1.232388 24 H 0.182276 25 N -0.727261 26 H 0.427684 27 C 0.299828 28 H -0.000487 29 H 0.015660 30 H -0.016520 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723385 2 O -1.014505 5 C -0.021165 9 C 1.409955 10 N -0.564932 12 C 0.327833 16 O -0.370004 18 C -0.090260 22 O -1.156732 23 O -1.232388 25 N 0.690332 27 C 0.298481 Electronic spatial extent (au): = 2689.8391 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8463 Y= 5.1608 Z= -0.4504 Tot= 5.9108 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.4738 YY= -68.6886 ZZ= -70.6939 XY= 4.6133 XZ= -2.0241 YZ= -7.1455 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5217 YY= 2.2635 ZZ= 0.2582 XY= 4.6133 XZ= -2.0241 YZ= -7.1455 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3839 YYY= 45.1975 ZZZ= -18.5571 XYY= -2.6187 XXY= -10.1734 XXZ= -0.0236 XZZ= -13.2012 YZZ= 12.3147 YYZ= -3.8555 XYZ= -10.8541 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1886.9789 YYYY= -968.9126 ZZZZ= -429.6428 XXXY= 22.1279 XXXZ= 5.0425 YYYX= 12.7362 YYYZ= -36.3838 ZZZX= 14.2583 ZZZY= -15.0770 XXYY= -491.1981 XXZZ= -386.4388 YYZZ= -247.1815 XXYZ= -13.0289 YYXZ= 2.0821 ZZXY= 2.3642 N-N= 8.366362323815D+02 E-N=-3.197636102613D+03 KE= 6.476726822172D+02 Exact polarizability: 129.556 1.763 117.113 2.016 4.889 110.674 Approx polarizability: 110.398 -0.119 108.923 2.602 7.768 109.676 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000164 0.000000052 -0.000000968 2 8 0.000000987 0.000000199 -0.000001307 3 1 0.000000533 0.000000560 -0.000000645 4 1 0.000000555 0.000000143 -0.000000486 5 6 0.000000098 0.000000129 -0.000002265 6 1 0.000000337 0.000000110 -0.000001099 7 1 -0.000000233 0.000000023 -0.000001030 8 1 0.000000004 0.000000055 -0.000001015 9 6 -0.000001790 -0.000001028 0.000002873 10 7 -0.000000858 -0.000000320 -0.000000684 11 1 -0.000000451 -0.000000304 0.000000199 12 6 -0.000001258 -0.000000175 -0.000001079 13 1 -0.000000771 -0.000000139 -0.000000285 14 1 -0.000000340 -0.000000063 -0.000000636 15 1 -0.000000746 -0.000000150 -0.000000833 16 8 0.000001085 0.000000141 -0.000000787 17 1 -0.000000186 0.000000115 -0.000000057 18 6 0.000021765 -0.000010010 0.000013677 19 1 -0.000012525 -0.000026489 -0.000007270 20 1 -0.000000382 0.000023694 -0.000027418 21 1 -0.000009217 0.000012703 0.000026253 22 8 0.000001309 0.000001380 0.000001846 23 8 -0.000000198 -0.000000657 0.000000570 24 1 0.000000338 -0.000000006 0.000000801 25 7 0.000000761 0.000000378 0.000000673 26 1 0.000000091 0.000000138 0.000000168 27 6 0.000000134 -0.000000281 0.000000431 28 1 0.000000614 -0.000000219 0.000000212 29 1 0.000000065 0.000000025 -0.000000323 30 1 0.000000116 -0.000000004 0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027418 RMS 0.000006639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07305 0.00008 0.00018 0.00025 0.00066 Eigenvalues --- 0.00082 0.00100 0.00137 0.00157 0.00207 Eigenvalues --- 0.00237 0.00291 0.00421 0.00593 0.00783 Eigenvalues --- 0.00863 0.01137 0.01372 0.01435 0.01746 Eigenvalues --- 0.02363 0.02882 0.03172 0.03396 0.03871 Eigenvalues --- 0.04297 0.04493 0.04770 0.04934 0.05281 Eigenvalues --- 0.05687 0.06477 0.07144 0.07842 0.08153 Eigenvalues --- 0.08293 0.08880 0.09547 0.09567 0.09795 Eigenvalues --- 0.09957 0.10206 0.10414 0.10642 0.11409 Eigenvalues --- 0.11909 0.12699 0.13461 0.14570 0.15368 Eigenvalues --- 0.15722 0.17364 0.17660 0.19258 0.21479 Eigenvalues --- 0.23152 0.23772 0.24290 0.28970 0.32633 Eigenvalues --- 0.39765 0.40740 0.44273 0.53185 0.62307 Eigenvalues --- 0.64775 0.65560 0.72720 0.76913 0.78179 Eigenvalues --- 0.81142 0.83171 0.83987 0.85670 0.86201 Eigenvalues --- 0.87075 0.89720 0.94244 1.05949 1.07631 Eigenvalues --- 1.10007 1.11123 1.16528 1.37757 Eigenvectors required to have negative eigenvalues: X3 Y2 Y1 Y3 Z1 1 0.59208 -0.41130 0.33939 0.30375 -0.28943 Z2 Z3 Y4 Z4 X17 1 0.22679 0.14289 -0.13377 0.10604 -0.09558 RFO step: Lambda0=5.953709747D-13 Lambda=-2.97385891D-08. Linear search not attempted -- option 19 set. B after Tr= -0.000014 -0.000067 -0.000073 Rot= 1.000000 -0.000012 0.000001 0.000007 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.85721 0.00000 0.00000 -0.00001 -0.00004 -2.85725 Y1 -1.58509 0.00000 0.00000 0.00008 0.00006 -1.58503 Z1 -0.22544 -0.00000 0.00000 -0.00028 -0.00039 -0.22583 X2 -3.27036 0.00000 0.00000 -0.00003 -0.00002 -3.27038 Y2 1.25999 0.00000 0.00000 0.00027 0.00030 1.26028 Z2 -2.25163 -0.00000 0.00000 -0.00007 -0.00012 -2.25175 X3 -1.21688 0.00000 0.00000 -0.00005 -0.00003 -1.21691 Y3 2.47363 0.00000 0.00000 0.00040 0.00040 2.47403 Z3 -2.17788 -0.00000 0.00000 -0.00011 -0.00012 -2.17800 X4 -3.49591 0.00000 0.00000 -0.00010 -0.00010 -3.49601 Y4 0.57315 0.00000 0.00000 0.00038 0.00045 0.57361 Z4 -3.91576 -0.00000 0.00000 -0.00011 -0.00017 -3.91593 X5 -5.58397 0.00000 0.00000 -0.00003 -0.00008 -5.58405 Y5 -2.38144 0.00000 0.00000 0.00017 0.00019 -2.38125 Z5 -0.14833 -0.00000 0.00000 -0.00028 -0.00041 -0.14874 X6 -6.16409 0.00000 0.00000 -0.00008 -0.00014 -6.16422 Y6 -2.99046 0.00000 0.00000 0.00031 0.00038 -2.99008 Z6 -2.02602 -0.00000 0.00000 -0.00031 -0.00046 -2.02648 X7 -5.75457 -0.00000 0.00000 -0.00007 -0.00013 -5.75471 Y7 -3.97886 0.00000 0.00000 0.00009 0.00008 -3.97878 Z7 1.15099 -0.00000 0.00000 -0.00038 -0.00056 1.15044 X8 -6.80572 0.00000 0.00000 0.00003 0.00000 -6.80572 Y8 -0.85272 0.00000 0.00000 0.00018 0.00019 -0.85254 Z8 0.47866 -0.00000 0.00000 -0.00016 -0.00026 0.47839 X9 4.46614 -0.00000 0.00000 -0.00000 -0.00003 4.46611 Y9 -1.17963 -0.00000 0.00000 -0.00057 -0.00070 -1.18033 Z9 0.23152 0.00000 0.00000 -0.00020 -0.00030 0.23122 X10 -1.82310 -0.00000 0.00000 0.00008 0.00006 -1.82304 Y10 -0.63399 -0.00000 0.00000 -0.00010 -0.00019 -0.63418 Z10 1.92525 -0.00000 0.00000 -0.00024 -0.00033 1.92492 X11 0.07442 -0.00000 0.00000 0.00006 0.00004 0.07447 Y11 -0.26389 -0.00000 0.00000 -0.00002 -0.00014 -0.26402 Z11 1.83439 0.00000 0.00000 -0.00035 -0.00043 1.83396 X12 -3.24759 -0.00000 0.00000 0.00011 0.00011 -3.24748 Y12 1.07589 -0.00000 0.00000 -0.00030 -0.00041 1.07548 Z12 3.52631 -0.00000 0.00000 -0.00001 -0.00006 3.52626 X13 -1.97397 -0.00000 0.00000 0.00016 0.00016 -1.97381 Y13 1.81472 -0.00000 0.00000 -0.00040 -0.00056 1.81416 Z13 4.96657 -0.00000 0.00000 0.00001 -0.00003 4.96655 X14 -4.04113 -0.00000 0.00000 0.00000 0.00002 -4.04110 Y14 2.66274 -0.00000 0.00000 -0.00022 -0.00029 2.66245 Z14 2.45702 -0.00000 0.00000 0.00019 0.00018 2.45719 X15 -4.78766 -0.00000 0.00000 0.00019 0.00017 -4.78749 Y15 0.09434 -0.00000 0.00000 -0.00044 -0.00055 0.09378 Z15 4.48890 -0.00000 0.00000 -0.00003 -0.00010 4.48880 X16 -1.43418 0.00000 0.00000 -0.00009 -0.00014 -1.43432 Y16 -3.05594 0.00000 0.00000 0.00015 0.00014 -3.05580 Z16 -1.63484 -0.00000 0.00000 -0.00043 -0.00057 -1.63542 X17 0.45798 -0.00000 0.00000 -0.00004 -0.00009 0.45789 Y17 -2.73546 0.00000 0.00000 -0.00038 -0.00042 -2.73588 Z17 -1.42864 -0.00000 0.00000 -0.00004 -0.00018 -1.42882 X18 7.23199 0.00002 0.00000 0.00011 0.00007 7.23206 Y18 -1.74394 -0.00001 0.00000 0.00026 0.00008 -1.74386 Z18 0.74005 0.00001 0.00000 0.00007 -0.00003 0.74002 X19 8.24714 -0.00001 0.00000 0.00105 0.00104 8.24818 Y19 -0.02313 -0.00003 0.00000 0.00201 0.00180 -0.02133 Z19 1.24207 -0.00001 0.00000 -0.00807 -0.00813 1.23394 X20 7.34398 -0.00000 0.00000 0.00076 0.00070 7.34469 Y20 -3.04345 0.00002 0.00000 0.00761 0.00739 -3.03606 Z20 2.34412 -0.00003 0.00000 0.00585 0.00571 2.34983 X21 8.10283 -0.00001 0.00000 -0.00131 -0.00136 8.10147 Y21 -2.65785 0.00001 0.00000 -0.00701 -0.00717 -2.66501 Z21 -0.88737 0.00003 0.00000 0.00354 0.00341 -0.88396 X22 3.32364 0.00000 0.00000 0.00002 -0.00003 3.32361 Y22 -2.58579 0.00000 0.00000 -0.00140 -0.00148 -2.58728 Z22 -1.29725 0.00000 0.00000 0.00060 0.00047 -1.29678 X23 3.47263 -0.00000 0.00000 -0.00008 -0.00008 3.47254 Y23 0.64228 -0.00000 0.00000 -0.00008 -0.00023 0.64205 Z23 1.40986 0.00000 0.00000 -0.00097 -0.00102 1.40884 X24 1.63852 0.00000 0.00000 -0.00048 -0.00044 1.63809 Y24 3.93293 -0.00000 0.00000 0.00111 0.00111 3.93404 Z24 -3.54947 0.00000 0.00000 -0.00021 -0.00019 -3.54966 X25 0.72385 0.00000 0.00000 -0.00011 -0.00007 0.72378 Y25 3.70659 0.00000 0.00000 0.00042 0.00039 3.70698 Z25 -1.87900 0.00000 0.00000 -0.00010 -0.00009 -1.87908 X26 1.88562 0.00000 0.00000 0.00017 0.00019 1.88581 Y26 2.65529 0.00000 0.00000 0.00007 -0.00001 2.65528 Z26 -0.69938 0.00000 0.00000 -0.00068 -0.00068 -0.70006 X27 0.12621 0.00000 0.00000 -0.00004 0.00003 0.12624 Y27 6.16204 -0.00000 0.00000 -0.00005 -0.00010 6.16194 Z27 -0.72240 0.00000 0.00000 0.00093 0.00101 -0.72140 X28 -1.17037 0.00000 0.00000 -0.00044 -0.00035 -1.17072 Y28 7.20396 -0.00000 0.00000 0.00028 0.00027 7.20423 Z28 -1.93756 0.00000 0.00000 0.00164 0.00174 -1.93583 X29 -0.79780 0.00000 0.00000 0.00046 0.00052 -0.79728 Y29 5.82491 0.00000 0.00000 -0.00079 -0.00087 5.82404 Z29 1.08729 -0.00000 0.00000 0.00105 0.00111 1.08840 X30 1.82554 0.00000 0.00000 -0.00006 0.00003 1.82557 Y30 7.28514 -0.00000 0.00000 -0.00002 -0.00010 7.28504 Z30 -0.40504 0.00000 0.00000 0.00091 0.00101 -0.40402 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.008131 0.001800 NO RMS Displacement 0.001634 0.001200 NO Predicted change in Energy=-1.545218D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511991 -0.838764 -0.119506 2 8 0 -1.730611 0.666913 -1.191575 3 1 0 -0.643963 1.309200 -1.152548 4 1 0 -1.850009 0.303540 -2.072220 5 6 0 -2.954952 -1.260104 -0.078709 6 1 0 -3.261966 -1.582282 -1.072365 7 1 0 -3.045261 -2.105481 0.608786 8 1 0 -3.601430 -0.451142 0.253155 9 6 0 2.363364 -0.624602 0.122358 10 7 0 -0.964713 -0.335593 1.018623 11 1 0 0.039407 -0.139716 0.970489 12 6 0 -1.718494 0.569122 1.866014 13 1 0 -1.044497 0.960012 2.628184 14 1 0 -2.138460 1.408908 1.300290 15 1 0 -2.533432 0.049628 2.375371 16 8 0 -0.759009 -1.617058 -0.865425 17 1 0 0.242306 -1.447763 -0.756098 18 6 0 3.827040 -0.922812 0.391600 19 1 0 4.364747 -0.011287 0.652972 20 1 0 3.886642 -1.606616 1.243478 21 1 0 4.287114 -1.410265 -0.467772 22 8 0 1.758780 -1.369127 -0.686226 23 8 0 1.837589 0.339760 0.745527 24 1 0 0.866837 2.081802 -1.878399 25 7 0 0.383006 1.961651 -0.994369 26 1 0 0.997928 1.405116 -0.370457 27 6 0 0.066804 3.260761 -0.381747 28 1 0 -0.619520 3.812315 -1.024395 29 1 0 -0.421901 3.081949 0.575956 30 1 0 0.966052 3.855078 -0.213801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.861233 0.000000 3 H 2.536612 1.262878 0.000000 4 H 2.287402 0.960121 1.819807 0.000000 5 C 1.503772 2.539857 3.618719 2.764049 0.000000 6 H 2.126775 2.723625 3.901415 2.559230 1.088764 7 H 2.117994 3.557495 4.530847 3.797341 1.093374 8 H 2.157518 2.614814 3.717717 3.007389 1.087422 9 C 3.888796 4.489439 3.795918 4.840468 5.359923 10 N 1.359423 2.544915 2.742665 3.278041 2.453551 11 H 2.020790 2.908287 2.659632 3.608940 3.364859 12 C 2.442760 3.059177 3.288473 3.949370 2.942252 13 H 3.317220 3.891943 3.817892 4.813897 3.988236 14 H 2.731358 2.631785 2.874001 3.560740 3.113186 15 H 2.838485 3.707919 4.195573 4.506951 2.813466 16 O 1.314959 2.503379 2.942560 2.517008 2.359768 17 H 1.963081 2.924705 2.922926 3.029360 3.273612 18 C 5.364098 5.993426 5.230310 6.308981 6.806642 19 H 5.984771 6.404350 5.485505 6.793304 7.461427 20 H 5.620726 6.530846 5.896550 6.895775 6.976795 21 H 5.837595 6.407150 5.672735 6.570819 7.254064 22 O 3.361606 4.071448 3.628232 4.212143 4.753970 23 O 3.654707 4.073260 3.271178 4.641055 5.119315 24 H 4.157191 3.036508 1.845614 3.252851 5.386399 25 N 3.492667 2.486487 1.226938 2.982860 4.728647 26 H 3.376043 2.943485 1.821173 3.495742 4.776377 27 C 4.400848 3.258001 2.215381 3.908584 5.446197 28 H 4.821604 3.340064 2.506512 3.863100 5.663744 29 H 4.128432 3.266388 2.485895 4.095350 5.069355 30 H 5.308647 4.288640 3.155136 4.898709 6.446519 6 7 8 9 10 6 H 0.000000 7 H 1.773969 0.000000 8 H 1.775307 1.781189 0.000000 9 C 5.829996 5.628750 5.968749 0.000000 10 N 3.347213 2.762092 2.748012 3.458744 0.000000 11 H 4.141656 3.675628 3.723876 2.520955 1.024179 12 C 3.955365 3.239511 2.680989 4.596399 1.450781 13 H 5.007444 4.180703 3.764310 4.517043 2.067763 14 H 3.979821 3.694780 2.587771 5.078298 2.121391 15 H 3.883397 2.833247 2.428001 5.432243 2.109512 16 O 2.511738 2.763838 3.269547 3.421973 2.287817 17 H 3.521086 3.619889 4.097091 2.438886 2.417324 18 C 7.268570 6.976704 7.444717 1.517817 4.868150 19 H 7.975686 7.700377 7.988323 2.159454 5.351824 20 H 7.514408 6.978752 7.641144 2.131112 5.020130 21 H 7.575205 7.443522 7.979272 2.160170 5.562911 22 O 5.040082 5.029720 5.518785 1.254451 3.375221 23 O 5.744949 5.462611 5.518232 1.262843 2.895441 24 H 5.578730 6.246914 5.561002 3.683374 4.194176 25 N 5.084424 5.555599 4.822200 3.443487 3.338534 26 H 5.250135 5.443398 4.998868 2.495403 2.968429 27 C 5.917155 6.281931 5.257116 4.541404 3.994849 28 H 6.007204 6.600894 5.357330 5.467986 4.636617 29 H 5.704207 5.813134 4.764067 4.658538 3.488580 30 H 6.941048 7.231565 6.294718 4.704574 4.775818 11 12 13 14 15 11 H 0.000000 12 C 2.096338 0.000000 13 H 2.265437 1.089941 0.000000 14 H 2.692603 1.096201 1.778079 0.000000 15 H 2.937524 1.092447 1.763418 1.777482 0.000000 16 O 2.488090 3.627775 4.350644 3.968586 4.053293 17 H 2.175605 3.845521 4.348173 4.249394 4.444435 18 C 3.910820 5.928973 5.681480 6.469145 6.733246 19 H 4.338879 6.230102 5.839932 6.687875 7.110221 20 H 4.126443 6.044745 5.728972 6.737839 6.726194 21 H 4.661105 6.740316 6.605242 7.236144 7.532237 22 O 2.685591 4.728867 4.926314 5.181912 5.459792 23 O 1.874557 3.735483 3.497933 4.154493 4.674013 24 H 3.706204 4.795078 5.022042 4.425908 5.812583 25 N 2.897320 3.812772 4.020440 3.453806 4.849391 26 H 2.259071 3.616579 3.655334 3.553638 4.674123 27 C 3.659581 3.935053 3.948180 3.334936 4.967324 28 H 4.475745 4.481129 4.653770 3.672561 5.420266 29 H 3.278351 3.108007 3.016933 2.504057 4.109918 30 H 4.268441 4.725455 4.527758 4.232519 5.782011 16 17 18 19 20 16 O 0.000000 17 H 1.021394 0.000000 18 C 4.805616 3.800408 0.000000 19 H 5.580045 4.587315 1.090101 0.000000 20 H 5.101927 4.159894 1.094000 1.767018 0.000000 21 H 5.065990 4.055244 1.089861 1.794222 1.768419 22 O 2.536305 1.520118 2.374576 3.229279 2.882353 23 O 3.628585 2.827551 2.382702 2.553101 2.869660 24 H 4.165460 3.755986 4.789927 4.798358 5.698225 25 N 3.758720 3.420624 4.701320 4.739248 5.478681 26 H 3.530631 2.976340 3.742173 3.793294 4.474370 27 C 4.970817 4.726641 5.678003 5.499932 6.397177 28 H 5.433490 5.336960 6.648185 6.502031 7.403618 29 H 4.926651 4.768001 5.841713 5.699653 6.402482 30 H 5.774488 5.379406 5.601785 5.220268 6.362673 21 22 23 24 25 21 H 0.000000 22 O 2.538087 0.000000 23 O 3.245743 2.230790 0.000000 24 H 5.087504 3.758424 3.295764 0.000000 25 N 5.185477 3.616875 2.788114 1.014908 0.000000 26 H 4.330656 2.893964 1.756541 1.658004 1.037846 27 C 6.295783 4.938760 3.597037 2.066388 1.470706 28 H 7.187505 5.711218 4.607456 2.435827 2.104974 29 H 6.591220 5.114739 3.557198 2.947032 2.090183 30 H 6.230392 5.305084 3.746645 2.434181 2.129388 26 27 28 29 30 26 H 0.000000 27 C 2.076183 0.000000 28 H 2.972941 1.090069 0.000000 29 H 2.392359 1.089955 1.770201 0.000000 30 H 2.455172 1.090901 1.781272 1.774220 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462390 -1.000323 -0.129018 2 8 0 -1.806811 0.556561 -1.089057 3 1 0 -0.768079 1.271377 -1.018802 4 1 0 -1.915880 0.247666 -1.991564 5 6 0 -2.870757 -1.526591 -0.099426 6 1 0 -3.171899 -1.800187 -1.109310 7 1 0 -2.888319 -2.422060 0.527706 8 1 0 -3.567067 -0.791486 0.297132 9 6 0 2.391635 -0.524181 0.077180 10 7 0 -0.931908 -0.539345 1.034649 11 1 0 0.054706 -0.268586 0.987483 12 6 0 -1.732772 0.247414 1.953558 13 1 0 -1.074687 0.631985 2.732660 14 1 0 -2.221520 1.091995 1.454094 15 1 0 -2.499397 -0.363755 2.435430 16 8 0 -0.669492 -1.668415 -0.937772 17 1 0 0.319048 -1.435263 -0.829726 18 6 0 3.877422 -0.733909 0.305696 19 1 0 4.353539 0.193670 0.623860 20 1 0 4.000828 -1.469229 1.106265 21 1 0 4.355472 -1.125889 -0.591867 22 8 0 1.827097 -1.252362 -0.774112 23 8 0 1.809887 0.353992 0.773711 24 1 0 0.670634 2.199697 -1.707727 25 7 0 0.212555 1.983703 -0.828210 26 1 0 0.876631 1.430977 -0.253212 27 6 0 -0.184186 3.210806 -0.121252 28 1 0 -0.919455 3.754722 -0.714366 29 1 0 -0.641628 2.930970 0.827664 30 1 0 0.673382 3.855388 0.076626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9578588 0.5961184 0.4737646 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.6533137270 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 836.6322073963 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= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000043 -0.000013 -0.000026 Ang= 0.01 deg. 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= 13790208. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2143. Iteration 1 A*A^-1 deviation from orthogonality is 1.48D-15 for 2110 2057. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2122. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2124 1245. Error on total polarization charges = 0.00565 SCF Done: E(RwB97XD) = -649.903055626 A.U. after 11 cycles NFock= 11 Conv=0.75D-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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.69D+01 1.56D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 3.82D+00 3.77D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 7.46D-02 2.79D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.74D-04 2.62D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.92D-06 1.64D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.44D-08 1.47D-05. 81 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.84D-11 1.60D-06. 15 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.84D-13 1.07D-07. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.87D-15 5.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 639 with 93 vectors. Isotropic polarizability for W= 0.000000 119.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24858 -19.21471 -19.19118 -19.18911 -14.46875 Alpha occ. eigenvalues -- -14.43354 -10.42510 -10.37595 -10.32441 -10.31009 Alpha occ. eigenvalues -- -10.28125 -10.26237 -1.17470 -1.14118 -1.07167 Alpha occ. eigenvalues -- -1.04758 -1.03088 -1.02054 -0.85223 -0.81283 Alpha occ. eigenvalues -- -0.79740 -0.79301 -0.69531 -0.65452 -0.63534 Alpha occ. eigenvalues -- -0.62305 -0.59498 -0.57801 -0.57442 -0.55723 Alpha occ. eigenvalues -- -0.52909 -0.52389 -0.52185 -0.51737 -0.51175 Alpha occ. eigenvalues -- -0.50623 -0.48591 -0.48302 -0.48056 -0.46808 Alpha occ. eigenvalues -- -0.46589 -0.46281 -0.44380 -0.43266 -0.37042 Alpha occ. eigenvalues -- -0.36415 -0.34621 -0.33863 -0.33050 -0.32451 Alpha virt. eigenvalues -- 0.10247 0.11570 0.11941 0.13386 0.13900 Alpha virt. eigenvalues -- 0.15122 0.16693 0.17152 0.17907 0.18590 Alpha virt. eigenvalues -- 0.19735 0.20678 0.20909 0.21376 0.22010 Alpha virt. eigenvalues -- 0.23198 0.23962 0.24564 0.26286 0.27403 Alpha virt. eigenvalues -- 0.29109 0.30696 0.31494 0.33962 0.35509 Alpha virt. eigenvalues -- 0.36577 0.37752 0.38252 0.39386 0.40372 Alpha virt. eigenvalues -- 0.40501 0.41119 0.41908 0.42099 0.43838 Alpha virt. eigenvalues -- 0.45450 0.46967 0.48081 0.48490 0.51113 Alpha virt. eigenvalues -- 0.51350 0.52471 0.54567 0.55846 0.57041 Alpha virt. eigenvalues -- 0.58363 0.59708 0.60861 0.62382 0.62738 Alpha virt. eigenvalues -- 0.63458 0.64867 0.65499 0.66316 0.67143 Alpha virt. eigenvalues -- 0.67318 0.67763 0.67888 0.68459 0.69419 Alpha virt. eigenvalues -- 0.69854 0.71083 0.72239 0.75355 0.75734 Alpha virt. eigenvalues -- 0.77644 0.78327 0.80067 0.83712 0.84809 Alpha virt. eigenvalues -- 0.86812 0.87055 0.88046 0.89683 0.93048 Alpha virt. eigenvalues -- 0.93727 0.94546 0.96750 1.00924 1.02270 Alpha virt. eigenvalues -- 1.04463 1.06855 1.07918 1.11180 1.12447 Alpha virt. eigenvalues -- 1.13547 1.15444 1.17465 1.21460 1.22699 Alpha virt. eigenvalues -- 1.23476 1.25650 1.25675 1.27599 1.32458 Alpha virt. eigenvalues -- 1.32957 1.33844 1.39308 1.39618 1.43547 Alpha virt. eigenvalues -- 1.45061 1.46244 1.47961 1.50042 1.51072 Alpha virt. eigenvalues -- 1.51466 1.52145 1.52320 1.53617 1.54815 Alpha virt. eigenvalues -- 1.56093 1.56888 1.57954 1.58533 1.59315 Alpha virt. eigenvalues -- 1.59529 1.60133 1.61546 1.61863 1.62698 Alpha virt. eigenvalues -- 1.63681 1.65586 1.66208 1.66656 1.67414 Alpha virt. eigenvalues -- 1.69425 1.71653 1.73398 1.74279 1.76351 Alpha virt. eigenvalues -- 1.77749 1.79683 1.81966 1.82081 1.84744 Alpha virt. eigenvalues -- 1.86857 1.87676 1.89614 1.89834 1.92338 Alpha virt. eigenvalues -- 1.92983 1.93297 1.95090 1.96159 1.98298 Alpha virt. eigenvalues -- 2.00878 2.01694 2.01932 2.06054 2.08485 Alpha virt. eigenvalues -- 2.09514 2.12926 2.14210 2.15954 2.17681 Alpha virt. eigenvalues -- 2.19382 2.21549 2.22602 2.23693 2.25775 Alpha virt. eigenvalues -- 2.27282 2.30649 2.34058 2.38838 2.40583 Alpha virt. eigenvalues -- 2.42760 2.44616 2.45915 2.47390 2.48090 Alpha virt. eigenvalues -- 2.49260 2.49961 2.51281 2.53530 2.53859 Alpha virt. eigenvalues -- 2.55023 2.55390 2.56363 2.56727 2.58008 Alpha virt. eigenvalues -- 2.60340 2.62833 2.62960 2.63812 2.64194 Alpha virt. eigenvalues -- 2.64978 2.66394 2.67788 2.68851 2.71520 Alpha virt. eigenvalues -- 2.73399 2.73832 2.76635 2.79418 2.79842 Alpha virt. eigenvalues -- 2.82323 2.84464 2.85452 2.88268 2.90444 Alpha virt. eigenvalues -- 2.92093 2.96333 2.96993 3.00004 3.01730 Alpha virt. eigenvalues -- 3.02952 3.04322 3.07203 3.10554 3.14942 Alpha virt. eigenvalues -- 3.15962 3.16803 3.20414 3.21996 3.24837 Alpha virt. eigenvalues -- 3.26828 3.27416 3.29537 3.35189 3.39544 Alpha virt. eigenvalues -- 3.40069 3.42291 3.46259 3.47020 3.49300 Alpha virt. eigenvalues -- 3.57269 3.62677 3.65766 3.73309 3.74661 Alpha virt. eigenvalues -- 3.84218 3.87112 3.88292 3.88430 3.89205 Alpha virt. eigenvalues -- 3.89364 3.91286 3.95530 3.96165 3.99333 Alpha virt. eigenvalues -- 4.03402 4.10744 4.14888 4.24628 4.28910 Alpha virt. eigenvalues -- 4.64299 4.81139 4.90967 4.95748 4.98233 Alpha virt. eigenvalues -- 5.02618 5.05501 5.11893 5.15243 5.18798 Alpha virt. eigenvalues -- 5.25923 5.45499 5.49855 5.68698 5.77855 Alpha virt. eigenvalues -- 5.93860 5.99671 23.84983 23.93374 23.99731 Alpha virt. eigenvalues -- 24.02914 24.06562 24.07070 35.66920 35.73607 Alpha virt. eigenvalues -- 50.05475 50.08574 50.11645 50.16397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.704470 0.090024 -0.008727 -0.011233 0.342575 -0.023634 2 O 0.090024 8.276791 0.169956 0.295339 -0.039540 0.000101 3 H -0.008727 0.169956 0.349507 -0.013362 0.002772 -0.000226 4 H -0.011233 0.295339 -0.013362 0.443225 -0.002425 0.001112 5 C 0.342575 -0.039540 0.002772 -0.002425 4.916772 0.394986 6 H -0.023634 0.000101 -0.000226 0.001112 0.394986 0.519170 7 H -0.040780 0.004816 -0.000330 -0.000199 0.395560 -0.016031 8 H -0.022535 0.001708 -0.000083 -0.000187 0.397936 -0.019876 9 C 0.004257 -0.000339 0.000878 -0.000025 0.000082 -0.000003 10 N 0.384610 -0.052963 0.000738 0.004358 -0.072511 0.005526 11 H -0.031606 0.003517 0.000373 -0.000401 0.004009 -0.000127 12 C -0.057430 -0.003911 -0.000468 0.000102 -0.005352 0.000109 13 H 0.006069 -0.000095 -0.000101 0.000025 0.000085 0.000006 14 H -0.012969 0.015151 -0.001953 -0.000652 -0.003543 0.000189 15 H -0.005880 -0.000756 0.000131 0.000008 0.003982 -0.000046 16 O 0.384822 -0.050513 0.004681 0.007411 -0.057765 0.003290 17 H -0.035106 0.005274 0.000738 0.000065 0.002377 0.000207 18 C 0.000100 -0.000002 0.000044 -0.000000 0.000001 0.000000 19 H -0.000007 0.000000 -0.000012 0.000000 -0.000000 -0.000000 20 H 0.000004 0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H -0.000016 0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 O 0.002030 -0.000074 0.000524 -0.000048 0.000012 0.000012 23 O 0.001323 -0.000030 -0.000388 -0.000021 0.000005 0.000004 24 H -0.000042 0.002783 -0.007135 -0.000205 -0.000006 -0.000000 25 N 0.001126 -0.113673 0.193139 0.007790 0.000039 0.000028 26 H 0.002056 0.001215 -0.010201 0.000157 0.000026 -0.000005 27 C 0.000030 0.006406 -0.022259 -0.000403 -0.000011 -0.000001 28 H 0.000015 0.001997 -0.004454 0.000129 0.000004 -0.000001 29 H 0.000181 0.000160 -0.003246 -0.000017 -0.000005 -0.000001 30 H -0.000022 -0.000200 0.003484 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040780 -0.022535 0.004257 0.384610 -0.031606 -0.057430 2 O 0.004816 0.001708 -0.000339 -0.052963 0.003517 -0.003911 3 H -0.000330 -0.000083 0.000878 0.000738 0.000373 -0.000468 4 H -0.000199 -0.000187 -0.000025 0.004358 -0.000401 0.000102 5 C 0.395560 0.397936 0.000082 -0.072511 0.004009 -0.005352 6 H -0.016031 -0.019876 -0.000003 0.005526 -0.000127 0.000109 7 H 0.530731 -0.021057 -0.000002 0.002331 0.000022 -0.000812 8 H -0.021057 0.524119 0.000001 -0.003242 -0.000268 0.001693 9 C -0.000002 0.000001 4.535477 -0.001518 -0.008473 0.000387 10 N 0.002331 -0.003242 -0.001518 6.662917 0.343688 0.296557 11 H 0.000022 -0.000268 -0.008473 0.343688 0.418941 -0.032457 12 C -0.000812 0.001693 0.000387 0.296557 -0.032457 4.812751 13 H -0.000080 0.000494 0.000014 -0.020144 -0.010989 0.405763 14 H 0.000674 -0.000307 0.000014 -0.045990 0.003575 0.405083 15 H -0.000252 -0.001900 -0.000014 -0.035363 0.002906 0.413474 16 O 0.000673 0.003528 0.001819 -0.059204 -0.002942 0.003034 17 H -0.000283 -0.000170 -0.015298 0.000320 0.004955 -0.000427 18 C -0.000000 0.000000 0.327584 -0.000284 0.002387 0.000004 19 H -0.000000 -0.000000 -0.031342 0.000021 -0.000057 -0.000001 20 H 0.000000 -0.000000 -0.022249 0.000044 -0.000435 -0.000000 21 H -0.000000 -0.000000 -0.034035 0.000011 -0.000062 -0.000000 22 O 0.000009 0.000011 0.494985 0.000543 -0.002083 0.000047 23 O -0.000001 0.000002 0.449487 -0.027907 0.066303 -0.000367 24 H -0.000001 -0.000001 0.000537 -0.000001 0.000120 0.000009 25 N 0.000035 0.000004 0.000891 -0.000214 -0.000169 0.000326 26 H -0.000005 -0.000002 -0.011248 0.001627 -0.002173 -0.000423 27 C -0.000001 0.000018 0.000244 -0.000383 -0.000332 -0.000529 28 H -0.000001 0.000010 -0.000024 0.000076 -0.000063 -0.000077 29 H -0.000002 -0.000023 -0.000008 0.000468 0.000105 0.001265 30 H 0.000000 0.000001 0.000059 -0.000006 -0.000046 0.000017 13 14 15 16 17 18 1 C 0.006069 -0.012969 -0.005880 0.384822 -0.035106 0.000100 2 O -0.000095 0.015151 -0.000756 -0.050513 0.005274 -0.000002 3 H -0.000101 -0.001953 0.000131 0.004681 0.000738 0.000044 4 H 0.000025 -0.000652 0.000008 0.007411 0.000065 -0.000000 5 C 0.000085 -0.003543 0.003982 -0.057765 0.002377 0.000001 6 H 0.000006 0.000189 -0.000046 0.003290 0.000207 0.000000 7 H -0.000080 0.000674 -0.000252 0.000673 -0.000283 -0.000000 8 H 0.000494 -0.000307 -0.001900 0.003528 -0.000170 0.000000 9 C 0.000014 0.000014 -0.000014 0.001819 -0.015298 0.327584 10 N -0.020144 -0.045990 -0.035363 -0.059204 0.000320 -0.000284 11 H -0.010989 0.003575 0.002906 -0.002942 0.004955 0.002387 12 C 0.405763 0.405083 0.413474 0.003034 -0.000427 0.000004 13 H 0.525889 -0.026934 -0.021284 -0.000174 0.000009 0.000004 14 H -0.026934 0.580062 -0.039782 0.000117 0.000061 -0.000002 15 H -0.021284 -0.039782 0.545360 0.000002 -0.000060 -0.000000 16 O -0.000174 0.000117 0.000002 7.877371 0.296709 -0.000159 17 H 0.000009 0.000061 -0.000060 0.296709 0.335928 0.002527 18 C 0.000004 -0.000002 -0.000000 -0.000159 0.002527 5.008168 19 H -0.000001 0.000000 0.000000 0.000009 -0.000181 0.383510 20 H -0.000001 0.000000 0.000000 0.000016 -0.000171 0.391300 21 H -0.000000 0.000000 0.000000 0.000019 0.000015 0.388160 22 O 0.000014 -0.000011 -0.000001 -0.045527 0.105193 -0.090534 23 O 0.001171 -0.000174 -0.000082 -0.000154 0.001420 -0.085875 24 H 0.000001 -0.000038 0.000001 -0.000082 0.000132 0.000032 25 N 0.000010 0.000568 0.000001 -0.000486 -0.000186 -0.000265 26 H 0.000091 -0.000675 0.000064 -0.000327 0.001071 0.001097 27 C 0.000042 0.000886 0.000034 0.000012 -0.000034 0.000018 28 H 0.000007 0.000030 -0.000002 0.000006 -0.000012 -0.000001 29 H 0.000525 -0.000819 0.000131 -0.000014 0.000026 0.000007 30 H -0.000013 0.000161 -0.000003 0.000001 -0.000010 -0.000012 19 20 21 22 23 24 1 C -0.000007 0.000004 -0.000016 0.002030 0.001323 -0.000042 2 O 0.000000 0.000000 0.000000 -0.000074 -0.000030 0.002783 3 H -0.000012 0.000000 -0.000000 0.000524 -0.000388 -0.007135 4 H 0.000000 -0.000000 0.000000 -0.000048 -0.000021 -0.000205 5 C -0.000000 0.000000 -0.000000 0.000012 0.000005 -0.000006 6 H -0.000000 -0.000000 -0.000000 0.000012 0.000004 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000011 0.000002 -0.000001 9 C -0.031342 -0.022249 -0.034035 0.494985 0.449487 0.000537 10 N 0.000021 0.000044 0.000011 0.000543 -0.027907 -0.000001 11 H -0.000057 -0.000435 -0.000062 -0.002083 0.066303 0.000120 12 C -0.000001 -0.000000 -0.000000 0.000047 -0.000367 0.000009 13 H -0.000001 -0.000001 -0.000000 0.000014 0.001171 0.000001 14 H 0.000000 0.000000 0.000000 -0.000011 -0.000174 -0.000038 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000082 0.000001 16 O 0.000009 0.000016 0.000019 -0.045527 -0.000154 -0.000082 17 H -0.000181 -0.000171 0.000015 0.105193 0.001420 0.000132 18 C 0.383510 0.391300 0.388160 -0.090534 -0.085875 0.000032 19 H 0.551193 -0.018653 -0.020942 0.004180 0.009234 -0.000021 20 H -0.018653 0.528655 -0.017896 0.000607 0.000927 -0.000001 21 H -0.020942 -0.017896 0.542987 0.009402 0.003970 -0.000002 22 O 0.004180 0.000607 0.009402 8.124260 -0.098144 0.000202 23 O 0.009234 0.000927 0.003970 -0.098144 8.184551 0.000079 24 H -0.000021 -0.000001 -0.000002 0.000202 0.000079 0.437421 25 N -0.000004 -0.000003 0.000051 0.000830 -0.035456 0.360679 26 H 0.000128 0.000088 -0.000402 0.001414 0.069418 -0.018205 27 C -0.000000 -0.000000 -0.000002 0.000009 0.001239 -0.029174 28 H 0.000000 -0.000000 0.000000 -0.000001 -0.000056 -0.004831 29 H -0.000002 -0.000000 -0.000000 -0.000005 0.000607 0.006805 30 H 0.000016 0.000000 0.000000 -0.000003 0.000299 -0.005278 25 26 27 28 29 30 1 C 0.001126 0.002056 0.000030 0.000015 0.000181 -0.000022 2 O -0.113673 0.001215 0.006406 0.001997 0.000160 -0.000200 3 H 0.193139 -0.010201 -0.022259 -0.004454 -0.003246 0.003484 4 H 0.007790 0.000157 -0.000403 0.000129 -0.000017 -0.000000 5 C 0.000039 0.000026 -0.000011 0.000004 -0.000005 0.000000 6 H 0.000028 -0.000005 -0.000001 -0.000001 -0.000001 0.000000 7 H 0.000035 -0.000005 -0.000001 -0.000001 -0.000002 0.000000 8 H 0.000004 -0.000002 0.000018 0.000010 -0.000023 0.000001 9 C 0.000891 -0.011248 0.000244 -0.000024 -0.000008 0.000059 10 N -0.000214 0.001627 -0.000383 0.000076 0.000468 -0.000006 11 H -0.000169 -0.002173 -0.000332 -0.000063 0.000105 -0.000046 12 C 0.000326 -0.000423 -0.000529 -0.000077 0.001265 0.000017 13 H 0.000010 0.000091 0.000042 0.000007 0.000525 -0.000013 14 H 0.000568 -0.000675 0.000886 0.000030 -0.000819 0.000161 15 H 0.000001 0.000064 0.000034 -0.000002 0.000131 -0.000003 16 O -0.000486 -0.000327 0.000012 0.000006 -0.000014 0.000001 17 H -0.000186 0.001071 -0.000034 -0.000012 0.000026 -0.000010 18 C -0.000265 0.001097 0.000018 -0.000001 0.000007 -0.000012 19 H -0.000004 0.000128 -0.000000 0.000000 -0.000002 0.000016 20 H -0.000003 0.000088 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000051 -0.000402 -0.000002 0.000000 -0.000000 0.000000 22 O 0.000830 0.001414 0.000009 -0.000001 -0.000005 -0.000003 23 O -0.035456 0.069418 0.001239 -0.000056 0.000607 0.000299 24 H 0.360679 -0.018205 -0.029174 -0.004831 0.006805 -0.005278 25 N 6.563858 0.317548 0.267159 -0.027677 -0.030313 -0.024588 26 H 0.317548 0.406753 -0.031765 0.006797 -0.005508 -0.006124 27 C 0.267159 -0.031765 4.811391 0.410102 0.408730 0.411798 28 H -0.027677 0.006797 0.410102 0.522828 -0.022966 -0.025105 29 H -0.030313 -0.005508 0.408730 -0.022966 0.519319 -0.025055 30 H -0.024588 -0.006124 0.411798 -0.025105 -0.025055 0.526394 Mulliken charges: 1 1 C 0.326295 2 O -0.613142 3 H 0.345983 4 H 0.269458 5 C -0.280064 6 H 0.135215 7 H 0.144986 8 H 0.140127 9 C 0.307862 10 N -0.384104 11 H 0.241781 12 C -0.238368 13 H 0.139597 14 H 0.127279 15 H 0.139329 16 O -0.366169 17 H 0.294913 18 C -0.327810 19 H 0.122934 20 H 0.137767 21 H 0.128743 22 O -0.507854 23 O -0.541386 24 H 0.256223 25 N -0.481048 26 H 0.277517 27 C -0.233223 28 H 0.143268 29 H 0.149656 30 H 0.144235 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.326295 2 O -0.343684 5 C 0.140264 9 C 0.307862 10 N -0.142323 12 C 0.167837 16 O -0.071256 18 C 0.061634 22 O -0.507854 23 O -0.541386 25 N 0.398676 27 C 0.203935 APT charges: 1 1 C 1.723389 2 O -1.258863 3 H 0.807633 4 H 0.244353 5 C -0.075579 6 H 0.026206 7 H 0.002330 8 H 0.025870 9 C 1.410017 10 N -0.953641 11 H 0.388721 12 C 0.373629 13 H 0.013583 14 H -0.034756 15 H -0.024611 16 O -1.133822 17 H 0.763814 18 C -0.098981 19 H -0.000531 20 H 0.008344 21 H 0.000880 22 O -1.156626 23 O -1.232552 24 H 0.182267 25 N -0.727302 26 H 0.427763 27 C 0.299813 28 H -0.000485 29 H 0.015656 30 H -0.016519 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723389 2 O -1.014510 5 C -0.021173 9 C 1.410017 10 N -0.564920 12 C 0.327845 16 O -0.370008 18 C -0.090288 22 O -1.156626 23 O -1.232552 25 N 0.690361 27 C 0.298465 Electronic spatial extent (au): = 2689.8786 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8462 Y= 5.1624 Z= -0.4499 Tot= 5.9122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.4747 YY= -68.6924 ZZ= -70.6884 XY= 4.6170 XZ= -2.0212 YZ= -7.1467 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5228 YY= 2.2594 ZZ= 0.2634 XY= 4.6170 XZ= -2.0212 YZ= -7.1467 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3771 YYY= 45.2164 ZZZ= -18.5500 XYY= -2.6343 XXY= -10.1611 XXZ= -0.0120 XZZ= -13.1921 YZZ= 12.3108 YYZ= -3.8645 XYZ= -10.8542 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1886.9888 YYYY= -968.9907 ZZZZ= -429.5857 XXXY= 22.1602 XXXZ= 5.0914 YYYX= 12.7748 YYYZ= -36.3775 ZZZX= 14.2954 ZZZY= -15.0976 XXYY= -491.2311 XXZZ= -386.4277 YYZZ= -247.1739 XXYZ= -13.0351 YYXZ= 2.0562 ZZXY= 2.3424 N-N= 8.366322073963D+02 E-N=-3.197628399052D+03 KE= 6.476728522756D+02 Exact polarizability: 129.556 1.768 117.117 2.020 4.889 110.669 Approx polarizability: 110.398 -0.115 108.930 2.606 7.768 109.668 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000127 0.000000019 -0.000001121 2 8 0.000001008 0.000000198 -0.000001350 3 1 0.000000410 0.000000239 -0.000000318 4 1 0.000000599 0.000000123 -0.000000517 5 6 0.000000073 0.000000069 -0.000002300 6 1 0.000000327 0.000000076 -0.000001072 7 1 -0.000000204 -0.000000004 -0.000001020 8 1 -0.000000049 0.000000021 -0.000001072 9 6 -0.000000401 -0.000000255 0.000001932 10 7 -0.000000831 -0.000000206 -0.000000763 11 1 -0.000000334 -0.000000143 0.000000077 12 6 -0.000001323 -0.000000205 -0.000001146 13 1 -0.000000779 -0.000000131 -0.000000272 14 1 -0.000000373 -0.000000063 -0.000000592 15 1 -0.000000727 -0.000000130 -0.000000784 16 8 0.000000753 0.000000126 -0.000000847 17 1 0.000000155 0.000000084 -0.000000001 18 6 0.000004044 -0.000002166 0.000004665 19 1 -0.000002511 -0.000005077 -0.000000684 20 1 -0.000000380 0.000004789 -0.000004243 21 1 -0.000001774 0.000002336 0.000006353 22 8 0.000000646 0.000000279 0.000001310 23 8 -0.000000533 -0.000000202 0.000001418 24 1 0.000000530 0.000000062 0.000000434 25 7 0.000000749 0.000000174 0.000000619 26 1 0.000000145 0.000000012 0.000000334 27 6 0.000000292 -0.000000036 0.000000451 28 1 0.000000377 0.000000010 0.000000039 29 1 -0.000000111 -0.000000007 -0.000000019 30 1 0.000000095 0.000000008 0.000000486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006353 RMS 0.000001484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07305 0.00006 0.00018 0.00025 0.00066 Eigenvalues --- 0.00082 0.00100 0.00137 0.00157 0.00207 Eigenvalues --- 0.00237 0.00291 0.00421 0.00593 0.00783 Eigenvalues --- 0.00862 0.01137 0.01372 0.01435 0.01746 Eigenvalues --- 0.02363 0.02882 0.03172 0.03396 0.03871 Eigenvalues --- 0.04296 0.04493 0.04770 0.04933 0.05281 Eigenvalues --- 0.05687 0.06477 0.07144 0.07842 0.08153 Eigenvalues --- 0.08293 0.08880 0.09547 0.09566 0.09795 Eigenvalues --- 0.09957 0.10206 0.10413 0.10642 0.11409 Eigenvalues --- 0.11909 0.12699 0.13461 0.14570 0.15368 Eigenvalues --- 0.15721 0.17365 0.17660 0.19258 0.21478 Eigenvalues --- 0.23153 0.23772 0.24290 0.28969 0.32633 Eigenvalues --- 0.39767 0.40740 0.44273 0.53184 0.62307 Eigenvalues --- 0.64775 0.65565 0.72720 0.76915 0.78188 Eigenvalues --- 0.81144 0.83173 0.83989 0.85676 0.86201 Eigenvalues --- 0.87076 0.89719 0.94244 1.05950 1.07631 Eigenvalues --- 1.10007 1.11121 1.16528 1.37762 Eigenvectors required to have negative eigenvalues: X3 Y2 Y1 Y3 Z1 1 0.59205 -0.41135 0.33943 0.30376 -0.28940 Z2 Z3 Y4 Z4 X17 1 0.22676 0.14287 -0.13379 0.10603 -0.09559 RFO step: Lambda0=2.576411307D-14 Lambda=-1.03653650D-08. Linear search not attempted -- option 19 set. B after Tr= -0.000010 -0.000054 -0.000059 Rot= 1.000000 -0.000009 0.000000 0.000005 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.85725 0.00000 0.00000 0.00000 -0.00003 -2.85728 Y1 -1.58503 0.00000 0.00000 0.00007 0.00006 -1.58498 Z1 -0.22583 -0.00000 0.00000 -0.00023 -0.00032 -0.22615 X2 -3.27038 0.00000 0.00000 -0.00002 -0.00001 -3.27040 Y2 1.26028 0.00000 0.00000 0.00020 0.00023 1.26051 Z2 -2.25175 -0.00000 0.00000 -0.00007 -0.00011 -2.25186 X3 -1.21691 0.00000 0.00000 -0.00005 -0.00003 -1.21694 Y3 2.47403 0.00000 0.00000 0.00032 0.00032 2.47435 Z3 -2.17800 -0.00000 0.00000 -0.00009 -0.00011 -2.17811 X4 -3.49601 0.00000 0.00000 -0.00006 -0.00006 -3.49607 Y4 0.57361 0.00000 0.00000 0.00029 0.00034 0.57395 Z4 -3.91593 -0.00000 0.00000 -0.00010 -0.00015 -3.91608 X5 -5.58405 0.00000 0.00000 -0.00002 -0.00006 -5.58411 Y5 -2.38125 0.00000 0.00000 0.00014 0.00015 -2.38110 Z5 -0.14874 -0.00000 0.00000 -0.00021 -0.00032 -0.14906 X6 -6.16422 0.00000 0.00000 -0.00006 -0.00011 -6.16433 Y6 -2.99008 0.00000 0.00000 0.00024 0.00029 -2.98979 Z6 -2.02648 -0.00000 0.00000 -0.00023 -0.00035 -2.02683 X7 -5.75471 -0.00000 0.00000 -0.00004 -0.00009 -5.75480 Y7 -3.97878 -0.00000 0.00000 0.00009 0.00008 -3.97871 Z7 1.15044 -0.00000 0.00000 -0.00028 -0.00042 1.15002 X8 -6.80572 -0.00000 0.00000 0.00003 0.00001 -6.80571 Y8 -0.85254 0.00000 0.00000 0.00015 0.00016 -0.85238 Z8 0.47839 -0.00000 0.00000 -0.00013 -0.00021 0.47818 X9 4.46611 -0.00000 0.00000 0.00000 -0.00002 4.46609 Y9 -1.18033 -0.00000 0.00000 -0.00046 -0.00057 -1.18090 Z9 0.23122 0.00000 0.00000 -0.00016 -0.00024 0.23099 X10 -1.82304 -0.00000 0.00000 0.00008 0.00006 -1.82299 Y10 -0.63418 -0.00000 0.00000 -0.00006 -0.00013 -0.63431 Z10 1.92492 -0.00000 0.00000 -0.00020 -0.00028 1.92464 X11 0.07447 -0.00000 0.00000 0.00006 0.00005 0.07452 Y11 -0.26402 -0.00000 0.00000 0.00001 -0.00008 -0.26410 Z11 1.83396 0.00000 0.00000 -0.00031 -0.00037 1.83359 X12 -3.24748 -0.00000 0.00000 0.00010 0.00009 -3.24739 Y12 1.07548 -0.00000 0.00000 -0.00023 -0.00031 1.07518 Z12 3.52626 -0.00000 0.00000 -0.00001 -0.00006 3.52620 X13 -1.97381 -0.00000 0.00000 0.00014 0.00014 -1.97367 Y13 1.81416 -0.00000 0.00000 -0.00029 -0.00041 1.81375 Z13 4.96655 -0.00000 0.00000 -0.00002 -0.00005 4.96650 X14 -4.04110 -0.00000 0.00000 -0.00001 0.00000 -4.04110 Y14 2.66245 -0.00000 0.00000 -0.00017 -0.00023 2.66222 Z14 2.45719 -0.00000 0.00000 0.00015 0.00013 2.45732 X15 -4.78749 -0.00000 0.00000 0.00018 0.00016 -4.78733 Y15 0.09378 -0.00000 0.00000 -0.00035 -0.00043 0.09335 Z15 4.48880 -0.00000 0.00000 -0.00001 -0.00007 4.48873 X16 -1.43432 0.00000 0.00000 -0.00007 -0.00011 -1.43443 Y16 -3.05580 0.00000 0.00000 0.00012 0.00011 -3.05569 Z16 -1.63542 -0.00000 0.00000 -0.00034 -0.00046 -1.63587 X17 0.45789 0.00000 0.00000 -0.00003 -0.00006 0.45783 Y17 -2.73588 0.00000 0.00000 -0.00032 -0.00035 -2.73622 Z17 -1.42882 -0.00000 0.00000 -0.00002 -0.00013 -1.42895 X18 7.23206 0.00000 0.00000 0.00009 0.00006 7.23212 Y18 -1.74386 -0.00000 0.00000 0.00019 0.00004 -1.74382 Z18 0.74002 0.00000 0.00000 0.00007 -0.00001 0.74001 X19 8.24818 -0.00000 0.00000 0.00084 0.00083 8.24900 Y19 -0.02133 -0.00001 0.00000 0.00158 0.00142 -0.01991 Z19 1.23394 -0.00000 0.00000 -0.00632 -0.00637 1.22757 X20 7.34469 -0.00000 0.00000 0.00059 0.00054 7.34523 Y20 -3.03606 0.00000 0.00000 0.00595 0.00577 -3.03029 Z20 2.34983 -0.00000 0.00000 0.00464 0.00453 2.35436 X21 8.10147 -0.00000 0.00000 -0.00102 -0.00106 8.10041 Y21 -2.66501 0.00000 0.00000 -0.00554 -0.00567 -2.67069 Z21 -0.88396 0.00001 0.00000 0.00278 0.00268 -0.88128 X22 3.32361 0.00000 0.00000 0.00001 -0.00002 3.32359 Y22 -2.58728 0.00000 0.00000 -0.00116 -0.00122 -2.58850 Z22 -1.29678 0.00000 0.00000 0.00051 0.00041 -1.29637 X23 3.47254 -0.00000 0.00000 -0.00005 -0.00005 3.47249 Y23 0.64205 -0.00000 0.00000 -0.00005 -0.00016 0.64189 Z23 1.40884 0.00000 0.00000 -0.00081 -0.00085 1.40799 X24 1.63809 0.00000 0.00000 -0.00041 -0.00038 1.63771 Y24 3.93404 0.00000 0.00000 0.00093 0.00092 3.93496 Z24 -3.54966 0.00000 0.00000 -0.00018 -0.00017 -3.54983 X25 0.72378 0.00000 0.00000 -0.00010 -0.00007 0.72370 Y25 3.70698 0.00000 0.00000 0.00035 0.00033 3.70731 Z25 -1.87908 0.00000 0.00000 -0.00009 -0.00008 -1.87917 X26 1.88581 0.00000 0.00000 0.00014 0.00016 1.88597 Y26 2.65528 0.00000 0.00000 0.00007 0.00001 2.65529 Z26 -0.70006 0.00000 0.00000 -0.00057 -0.00058 -0.70064 X27 0.12624 0.00000 0.00000 -0.00006 -0.00000 0.12624 Y27 6.16194 -0.00000 0.00000 -0.00004 -0.00008 6.16186 Z27 -0.72140 0.00000 0.00000 0.00077 0.00082 -0.72058 X28 -1.17072 0.00000 0.00000 -0.00040 -0.00033 -1.17106 Y28 7.20423 0.00000 0.00000 0.00022 0.00021 7.20444 Z28 -1.93583 0.00000 0.00000 0.00136 0.00143 -1.93440 X29 -0.79728 -0.00000 0.00000 0.00036 0.00041 -0.79686 Y29 5.82404 -0.00000 0.00000 -0.00066 -0.00072 5.82332 Z29 1.08840 -0.00000 0.00000 0.00086 0.00091 1.08931 X30 1.82557 0.00000 0.00000 -0.00008 -0.00001 1.82556 Y30 7.28504 0.00000 0.00000 -0.00000 -0.00007 7.28497 Z30 -0.40402 0.00000 0.00000 0.00074 0.00082 -0.40321 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.006367 0.001800 NO RMS Displacement 0.001288 0.001200 NO Predicted change in Energy=-5.621387D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512005 -0.838734 -0.119674 2 8 0 -1.730619 0.667032 -1.191635 3 1 0 -0.643979 1.309370 -1.152607 4 1 0 -1.850041 0.303720 -2.072302 5 6 0 -2.954982 -1.260022 -0.078879 6 1 0 -3.262022 -1.582129 -1.072550 7 1 0 -3.045310 -2.105440 0.608564 8 1 0 -3.601426 -0.451058 0.253043 9 6 0 2.363353 -0.624903 0.122233 10 7 0 -0.964683 -0.335662 1.018476 11 1 0 0.039432 -0.139757 0.970293 12 6 0 -1.718445 0.568958 1.865985 13 1 0 -1.044421 0.959794 2.628160 14 1 0 -2.138458 1.408788 1.300359 15 1 0 -2.533347 0.049400 2.375332 16 8 0 -0.759068 -1.616999 -0.865667 17 1 0 0.242272 -1.447947 -0.756168 18 6 0 3.827072 -0.922791 0.391594 19 1 0 4.365184 -0.010536 0.649603 20 1 0 3.886929 -1.603561 1.245875 21 1 0 4.286554 -1.413266 -0.466355 22 8 0 1.758768 -1.369775 -0.686012 23 8 0 1.837561 0.339674 0.745077 24 1 0 0.866638 2.082292 -1.878488 25 7 0 0.382968 1.961823 -0.994413 26 1 0 0.998012 1.405120 -0.370764 27 6 0 0.066804 3.260717 -0.381315 28 1 0 -0.619696 3.812428 -1.023641 29 1 0 -0.421682 3.081566 0.576437 30 1 0 0.966046 3.855042 -0.213369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.861243 0.000000 3 H 2.536686 1.262897 0.000000 4 H 2.287406 0.960120 1.819824 0.000000 5 C 1.503772 2.539848 3.618757 2.764040 0.000000 6 H 2.126774 2.723619 3.901452 2.559223 1.088764 7 H 2.117994 3.557489 4.530899 3.797336 1.093375 8 H 2.157520 2.614793 3.717722 3.007369 1.087422 9 C 3.888784 4.489538 3.796139 4.840559 5.359898 10 N 1.359422 2.544925 2.742733 3.278045 2.453553 11 H 2.020780 2.908251 2.659647 3.608901 3.364858 12 C 2.442756 3.059216 3.288553 3.949401 2.942226 13 H 3.317217 3.891967 3.817951 4.813917 3.988219 14 H 2.731354 2.631837 2.874090 3.560786 3.113127 15 H 2.838481 3.707978 4.195663 4.506998 2.813453 16 O 1.314959 2.503391 2.942654 2.517012 2.359768 17 H 1.963098 2.924905 2.923252 3.029575 3.273602 18 C 5.364159 5.993503 5.230429 6.309099 6.806712 19 H 5.984902 6.403755 5.484690 6.792389 7.461684 20 H 5.621225 6.530995 5.896356 6.896437 6.977445 21 H 5.837256 6.407811 5.673961 6.571522 7.253514 22 O 3.361651 4.071862 3.628873 4.212587 4.753956 23 O 3.654590 4.073073 3.271017 4.640832 5.119219 24 H 4.157375 3.036523 1.845609 3.252880 5.386505 25 N 3.492737 2.486490 1.226923 2.982864 4.728679 26 H 3.376109 2.943472 1.821148 3.495671 4.776436 27 C 4.400749 3.257998 2.215369 3.908652 5.446076 28 H 4.821481 3.340043 2.506496 3.863220 5.663558 29 H 4.128211 3.266400 2.485897 4.095419 5.069165 30 H 5.308583 4.288638 3.155122 4.898762 6.446428 6 7 8 9 10 6 H 0.000000 7 H 1.773968 0.000000 8 H 1.775307 1.781191 0.000000 9 C 5.829977 5.628689 5.968746 0.000000 10 N 3.347213 2.762092 2.748021 3.458719 0.000000 11 H 4.141647 3.675648 3.723869 2.520949 1.024181 12 C 3.955350 3.239458 2.680976 4.596417 1.450781 13 H 5.007433 4.180668 3.764301 4.517063 2.067764 14 H 3.979783 3.694693 2.587696 5.078403 2.121393 15 H 3.883394 2.833181 2.428037 5.432201 2.109511 16 O 2.511732 2.763844 3.269546 3.421946 2.287815 17 H 3.521105 3.619805 4.097111 2.438847 2.417288 18 C 7.268680 6.976774 7.444751 1.517816 4.868123 19 H 7.975587 7.701021 7.988629 2.159373 5.352500 20 H 7.515521 6.979541 7.641299 2.131110 5.019703 21 H 7.574760 7.442498 7.978948 2.160244 5.562503 22 O 5.040123 5.029542 5.518836 1.254439 3.375182 23 O 5.744810 5.462568 5.518146 1.262854 2.895410 24 H 5.578831 6.247068 5.561015 3.684012 4.194358 25 N 5.084452 5.555651 4.822192 3.443831 3.338611 26 H 5.250148 5.443488 4.998936 2.495635 2.968583 27 C 5.917098 6.281780 5.256957 4.541557 3.994662 28 H 6.007123 6.600671 5.357047 5.468227 4.636368 29 H 5.704099 5.812873 4.763905 4.658394 3.488223 30 H 6.941007 7.231452 6.294588 4.704785 4.775684 11 12 13 14 15 11 H 0.000000 12 C 2.096347 0.000000 13 H 2.265452 1.089941 0.000000 14 H 2.692608 1.096201 1.778080 0.000000 15 H 2.937534 1.092448 1.763417 1.777481 0.000000 16 O 2.488091 3.627773 4.350646 3.968598 4.053274 17 H 2.175586 3.845517 4.348158 4.249484 4.444368 18 C 3.910787 5.928903 5.681355 6.469132 6.733149 19 H 4.339548 6.231046 5.841237 6.688447 7.111361 20 H 4.125761 6.043558 5.727104 6.736654 6.725169 21 H 4.660882 6.740105 6.605053 7.236438 7.531641 22 O 2.685592 4.728887 4.926306 5.182128 5.459682 23 O 1.874525 3.735529 3.498052 4.154524 4.674059 24 H 3.706390 4.795196 5.022153 4.425978 5.812704 25 N 2.897366 3.812857 4.020514 3.453899 4.849478 26 H 2.259194 3.616814 3.655597 3.553887 4.674347 27 C 3.659347 3.934848 3.947911 3.334794 4.967136 28 H 4.475488 4.480768 4.653338 3.672207 5.419913 29 H 3.277907 3.107688 3.016502 2.503911 4.109645 30 H 4.268266 4.725309 4.527552 4.232432 5.781872 16 17 18 19 20 16 O 0.000000 17 H 1.021396 0.000000 18 C 4.805758 3.800518 0.000000 19 H 5.579850 4.587019 1.090110 0.000000 20 H 5.103340 4.161240 1.093996 1.766917 0.000000 21 H 5.065497 4.054800 1.089846 1.794211 1.768514 22 O 2.536315 1.520129 2.374640 3.228746 2.883733 23 O 3.628436 2.827414 2.382629 2.553555 2.868253 24 H 4.165750 3.756597 4.790403 4.796978 5.698185 25 N 3.758828 3.420978 4.701475 4.738252 5.478010 26 H 3.530646 2.976520 3.742184 3.792503 4.473424 27 C 4.970792 4.726820 5.677917 5.499087 6.395491 28 H 5.433512 5.337235 6.648228 6.501064 7.402250 29 H 4.926460 4.767931 5.841314 5.699170 6.400211 30 H 5.774491 5.379607 5.601708 5.219344 6.360605 21 22 23 24 25 21 H 0.000000 22 O 2.537685 0.000000 23 O 3.246218 2.230793 0.000000 24 H 5.090075 3.759609 3.295831 0.000000 25 N 5.187297 3.617662 2.788016 1.014908 0.000000 26 H 4.332083 2.894507 1.756450 1.658027 1.037851 27 C 6.297589 4.939335 3.596781 2.066385 1.470706 28 H 7.189557 5.711944 4.607222 2.435841 2.104977 29 H 6.592299 5.114936 3.556767 2.947028 2.090181 30 H 6.232562 5.305705 3.746461 2.434162 2.129387 26 27 28 29 30 26 H 0.000000 27 C 2.076175 0.000000 28 H 2.972938 1.090069 0.000000 29 H 2.392320 1.089955 1.770203 0.000000 30 H 2.455181 1.090901 1.781274 1.774218 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462336 -1.000354 -0.128992 2 8 0 -1.806887 0.556487 -1.089074 3 1 0 -0.768217 1.271434 -1.018910 4 1 0 -1.915981 0.247550 -1.991563 5 6 0 -2.870683 -1.526669 -0.099314 6 1 0 -3.171858 -1.800323 -1.109173 7 1 0 -2.888186 -2.422112 0.527858 8 1 0 -3.567005 -0.791572 0.297239 9 6 0 2.391686 -0.524244 0.077095 10 7 0 -0.931812 -0.539312 1.034628 11 1 0 0.054774 -0.268457 0.987367 12 6 0 -1.732684 0.247385 1.953582 13 1 0 -1.074581 0.632033 2.732631 14 1 0 -2.221552 1.091911 1.454141 15 1 0 -2.499215 -0.363850 2.435520 16 8 0 -0.669454 -1.668443 -0.937764 17 1 0 0.319116 -1.435460 -0.829609 18 6 0 3.877515 -0.733526 0.305743 19 1 0 4.353864 0.195111 0.620493 20 1 0 4.001073 -1.465883 1.108995 21 1 0 4.355225 -1.128713 -0.590574 22 8 0 1.827213 -1.252923 -0.773794 23 8 0 1.809851 0.354195 0.773238 24 1 0 0.670208 2.200093 -1.707967 25 7 0 0.212348 1.983851 -0.828399 26 1 0 0.876605 1.431093 -0.253632 27 6 0 -0.184406 3.210754 -0.121101 28 1 0 -0.919907 3.754676 -0.713922 29 1 0 -0.641564 2.930660 0.827875 30 1 0 0.673114 3.855427 0.076692 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9578388 0.5961230 0.4737504 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.6496886076 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 836.6285825727 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= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000036 -0.000011 -0.000025 Ang= 0.01 deg. 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= 13777347. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 2124. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2137 407. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 2124. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2142 1619. Error on total polarization charges = 0.00565 SCF Done: E(RwB97XD) = -649.903055628 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.69D+01 1.56D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 3.82D+00 3.77D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 7.46D-02 2.79D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.74D-04 2.62D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.92D-06 1.64D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.44D-08 1.47D-05. 81 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.85D-11 1.60D-06. 15 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.84D-13 1.08D-07. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.87D-15 5.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 639 with 93 vectors. Isotropic polarizability for W= 0.000000 119.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24857 -19.21470 -19.19119 -19.18910 -14.46875 Alpha occ. eigenvalues -- -14.43354 -10.42510 -10.37595 -10.32441 -10.31009 Alpha occ. eigenvalues -- -10.28125 -10.26237 -1.17469 -1.14118 -1.07167 Alpha occ. eigenvalues -- -1.04758 -1.03088 -1.02054 -0.85223 -0.81283 Alpha occ. eigenvalues -- -0.79740 -0.79301 -0.69531 -0.65452 -0.63534 Alpha occ. eigenvalues -- -0.62305 -0.59498 -0.57800 -0.57441 -0.55723 Alpha occ. eigenvalues -- -0.52909 -0.52388 -0.52185 -0.51737 -0.51175 Alpha occ. eigenvalues -- -0.50623 -0.48591 -0.48302 -0.48056 -0.46807 Alpha occ. eigenvalues -- -0.46589 -0.46281 -0.44379 -0.43266 -0.37041 Alpha occ. eigenvalues -- -0.36415 -0.34621 -0.33863 -0.33050 -0.32451 Alpha virt. eigenvalues -- 0.10248 0.11570 0.11941 0.13386 0.13900 Alpha virt. eigenvalues -- 0.15121 0.16693 0.17152 0.17907 0.18591 Alpha virt. eigenvalues -- 0.19735 0.20678 0.20911 0.21376 0.22010 Alpha virt. eigenvalues -- 0.23198 0.23961 0.24564 0.26286 0.27403 Alpha virt. eigenvalues -- 0.29110 0.30695 0.31495 0.33963 0.35509 Alpha virt. eigenvalues -- 0.36577 0.37752 0.38252 0.39387 0.40370 Alpha virt. eigenvalues -- 0.40504 0.41121 0.41908 0.42100 0.43837 Alpha virt. eigenvalues -- 0.45450 0.46969 0.48083 0.48489 0.51114 Alpha virt. eigenvalues -- 0.51348 0.52472 0.54567 0.55847 0.57041 Alpha virt. eigenvalues -- 0.58363 0.59709 0.60861 0.62382 0.62739 Alpha virt. eigenvalues -- 0.63458 0.64868 0.65498 0.66316 0.67143 Alpha virt. eigenvalues -- 0.67319 0.67764 0.67890 0.68460 0.69419 Alpha virt. eigenvalues -- 0.69855 0.71082 0.72239 0.75356 0.75733 Alpha virt. eigenvalues -- 0.77644 0.78328 0.80067 0.83713 0.84811 Alpha virt. eigenvalues -- 0.86814 0.87050 0.88050 0.89681 0.93037 Alpha virt. eigenvalues -- 0.93731 0.94547 0.96747 1.00925 1.02270 Alpha virt. eigenvalues -- 1.04464 1.06854 1.07917 1.11178 1.12450 Alpha virt. eigenvalues -- 1.13549 1.15444 1.17465 1.21461 1.22688 Alpha virt. eigenvalues -- 1.23479 1.25631 1.25684 1.27601 1.32459 Alpha virt. eigenvalues -- 1.32969 1.33850 1.39308 1.39620 1.43549 Alpha virt. eigenvalues -- 1.45061 1.46248 1.47956 1.50042 1.51072 Alpha virt. eigenvalues -- 1.51469 1.52147 1.52320 1.53617 1.54815 Alpha virt. eigenvalues -- 1.56093 1.56889 1.57954 1.58534 1.59316 Alpha virt. eigenvalues -- 1.59531 1.60133 1.61543 1.61864 1.62693 Alpha virt. eigenvalues -- 1.63679 1.65590 1.66208 1.66656 1.67415 Alpha virt. eigenvalues -- 1.69426 1.71653 1.73400 1.74278 1.76351 Alpha virt. eigenvalues -- 1.77748 1.79686 1.81966 1.82081 1.84738 Alpha virt. eigenvalues -- 1.86855 1.87675 1.89616 1.89834 1.92338 Alpha virt. eigenvalues -- 1.92983 1.93296 1.95088 1.96155 1.98301 Alpha virt. eigenvalues -- 2.00876 2.01696 2.01933 2.06064 2.08485 Alpha virt. eigenvalues -- 2.09514 2.12921 2.14210 2.15954 2.17679 Alpha virt. eigenvalues -- 2.19381 2.21545 2.22602 2.23692 2.25776 Alpha virt. eigenvalues -- 2.27283 2.30648 2.34058 2.38838 2.40583 Alpha virt. eigenvalues -- 2.42766 2.44617 2.45919 2.47390 2.48093 Alpha virt. eigenvalues -- 2.49260 2.49962 2.51281 2.53531 2.53860 Alpha virt. eigenvalues -- 2.55019 2.55387 2.56367 2.56720 2.58017 Alpha virt. eigenvalues -- 2.60341 2.62823 2.62970 2.63814 2.64192 Alpha virt. eigenvalues -- 2.64977 2.66395 2.67789 2.68852 2.71519 Alpha virt. eigenvalues -- 2.73401 2.73832 2.76635 2.79417 2.79842 Alpha virt. eigenvalues -- 2.82321 2.84463 2.85453 2.88265 2.90449 Alpha virt. eigenvalues -- 2.92096 2.96328 2.96995 3.00004 3.01729 Alpha virt. eigenvalues -- 3.02952 3.04322 3.07199 3.10551 3.14942 Alpha virt. eigenvalues -- 3.15957 3.16804 3.20431 3.21993 3.24841 Alpha virt. eigenvalues -- 3.26828 3.27416 3.29537 3.35189 3.39543 Alpha virt. eigenvalues -- 3.40069 3.42289 3.46258 3.47021 3.49299 Alpha virt. eigenvalues -- 3.57267 3.62676 3.65766 3.73310 3.74663 Alpha virt. eigenvalues -- 3.84217 3.87111 3.88294 3.88431 3.89206 Alpha virt. eigenvalues -- 3.89364 3.91280 3.95527 3.96165 3.99334 Alpha virt. eigenvalues -- 4.03407 4.10744 4.14885 4.24628 4.28911 Alpha virt. eigenvalues -- 4.64300 4.81139 4.90965 4.95748 4.98231 Alpha virt. eigenvalues -- 5.02616 5.05500 5.11892 5.15244 5.18795 Alpha virt. eigenvalues -- 5.25935 5.45499 5.49855 5.68699 5.77854 Alpha virt. eigenvalues -- 5.93859 5.99669 23.84983 23.93374 23.99731 Alpha virt. eigenvalues -- 24.02914 24.06563 24.07070 35.66920 35.73608 Alpha virt. eigenvalues -- 50.05474 50.08575 50.11645 50.16397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.704428 0.090028 -0.008725 -0.011233 0.342580 -0.023635 2 O 0.090028 8.276805 0.169954 0.295337 -0.039544 0.000101 3 H -0.008725 0.169954 0.349508 -0.013362 0.002772 -0.000226 4 H -0.011233 0.295337 -0.013362 0.443231 -0.002425 0.001112 5 C 0.342580 -0.039544 0.002772 -0.002425 4.916779 0.394987 6 H -0.023635 0.000101 -0.000226 0.001112 0.394987 0.519170 7 H -0.040781 0.004816 -0.000330 -0.000199 0.395559 -0.016031 8 H -0.022534 0.001709 -0.000083 -0.000188 0.397933 -0.019876 9 C 0.004257 -0.000339 0.000878 -0.000025 0.000082 -0.000003 10 N 0.384615 -0.052960 0.000738 0.004358 -0.072510 0.005526 11 H -0.031607 0.003517 0.000373 -0.000401 0.004008 -0.000127 12 C -0.057430 -0.003911 -0.000468 0.000102 -0.005353 0.000109 13 H 0.006069 -0.000095 -0.000101 0.000025 0.000085 0.000006 14 H -0.012968 0.015149 -0.001953 -0.000652 -0.003544 0.000189 15 H -0.005881 -0.000756 0.000131 0.000008 0.003982 -0.000046 16 O 0.384837 -0.050513 0.004681 0.007410 -0.057765 0.003290 17 H -0.035106 0.005271 0.000738 0.000064 0.002377 0.000207 18 C 0.000100 -0.000002 0.000044 -0.000000 0.000001 0.000000 19 H -0.000007 0.000000 -0.000013 0.000000 -0.000000 -0.000000 20 H 0.000004 0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H -0.000016 0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 O 0.002020 -0.000074 0.000523 -0.000048 0.000012 0.000012 23 O 0.001327 -0.000030 -0.000387 -0.000021 0.000006 0.000004 24 H -0.000042 0.002782 -0.007136 -0.000205 -0.000006 -0.000000 25 N 0.001126 -0.113672 0.193146 0.007790 0.000039 0.000028 26 H 0.002055 0.001215 -0.010201 0.000157 0.000026 -0.000005 27 C 0.000030 0.006406 -0.022261 -0.000403 -0.000011 -0.000001 28 H 0.000015 0.001997 -0.004454 0.000129 0.000004 -0.000001 29 H 0.000182 0.000160 -0.003245 -0.000017 -0.000005 -0.000001 30 H -0.000022 -0.000200 0.003483 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040781 -0.022534 0.004257 0.384615 -0.031607 -0.057430 2 O 0.004816 0.001709 -0.000339 -0.052960 0.003517 -0.003911 3 H -0.000330 -0.000083 0.000878 0.000738 0.000373 -0.000468 4 H -0.000199 -0.000188 -0.000025 0.004358 -0.000401 0.000102 5 C 0.395559 0.397933 0.000082 -0.072510 0.004008 -0.005353 6 H -0.016031 -0.019876 -0.000003 0.005526 -0.000127 0.000109 7 H 0.530735 -0.021058 -0.000003 0.002331 0.000022 -0.000812 8 H -0.021058 0.524122 0.000001 -0.003242 -0.000268 0.001693 9 C -0.000003 0.000001 4.535429 -0.001522 -0.008471 0.000388 10 N 0.002331 -0.003242 -0.001522 6.662912 0.343703 0.296555 11 H 0.000022 -0.000268 -0.008471 0.343703 0.418913 -0.032456 12 C -0.000812 0.001693 0.000388 0.296555 -0.032456 4.812757 13 H -0.000080 0.000494 0.000015 -0.020144 -0.010989 0.405763 14 H 0.000674 -0.000308 0.000014 -0.045992 0.003575 0.405085 15 H -0.000252 -0.001900 -0.000014 -0.035361 0.002907 0.413473 16 O 0.000673 0.003528 0.001821 -0.059205 -0.002945 0.003035 17 H -0.000283 -0.000170 -0.015296 0.000318 0.004957 -0.000427 18 C -0.000000 0.000000 0.327594 -0.000283 0.002384 0.000004 19 H -0.000000 -0.000000 -0.031307 0.000020 -0.000057 -0.000001 20 H 0.000000 -0.000000 -0.022255 0.000044 -0.000433 -0.000000 21 H -0.000000 -0.000000 -0.034065 0.000011 -0.000063 -0.000000 22 O 0.000009 0.000011 0.495100 0.000546 -0.002081 0.000047 23 O -0.000001 0.000002 0.449392 -0.027908 0.066291 -0.000366 24 H -0.000001 -0.000001 0.000536 -0.000001 0.000119 0.000009 25 N 0.000035 0.000004 0.000889 -0.000213 -0.000170 0.000326 26 H -0.000005 -0.000002 -0.011237 0.001625 -0.002171 -0.000423 27 C -0.000001 0.000018 0.000244 -0.000383 -0.000332 -0.000530 28 H -0.000001 0.000010 -0.000024 0.000076 -0.000063 -0.000077 29 H -0.000002 -0.000023 -0.000008 0.000468 0.000105 0.001266 30 H 0.000000 0.000001 0.000059 -0.000006 -0.000046 0.000017 13 14 15 16 17 18 1 C 0.006069 -0.012968 -0.005881 0.384837 -0.035106 0.000100 2 O -0.000095 0.015149 -0.000756 -0.050513 0.005271 -0.000002 3 H -0.000101 -0.001953 0.000131 0.004681 0.000738 0.000044 4 H 0.000025 -0.000652 0.000008 0.007410 0.000064 -0.000000 5 C 0.000085 -0.003544 0.003982 -0.057765 0.002377 0.000001 6 H 0.000006 0.000189 -0.000046 0.003290 0.000207 0.000000 7 H -0.000080 0.000674 -0.000252 0.000673 -0.000283 -0.000000 8 H 0.000494 -0.000308 -0.001900 0.003528 -0.000170 0.000000 9 C 0.000015 0.000014 -0.000014 0.001821 -0.015296 0.327594 10 N -0.020144 -0.045992 -0.035361 -0.059205 0.000318 -0.000283 11 H -0.010989 0.003575 0.002907 -0.002945 0.004957 0.002384 12 C 0.405763 0.405085 0.413473 0.003035 -0.000427 0.000004 13 H 0.525892 -0.026935 -0.021284 -0.000174 0.000009 0.000004 14 H -0.026935 0.580065 -0.039782 0.000117 0.000061 -0.000002 15 H -0.021284 -0.039782 0.545358 0.000002 -0.000060 -0.000000 16 O -0.000174 0.000117 0.000002 7.877371 0.296697 -0.000160 17 H 0.000009 0.000061 -0.000060 0.296697 0.335942 0.002530 18 C 0.000004 -0.000002 -0.000000 -0.000160 0.002530 5.008162 19 H -0.000001 0.000000 0.000000 0.000009 -0.000181 0.383531 20 H -0.000001 0.000000 0.000000 0.000016 -0.000172 0.391304 21 H -0.000000 0.000000 0.000000 0.000019 0.000015 0.388138 22 O 0.000014 -0.000011 -0.000001 -0.045527 0.105201 -0.090530 23 O 0.001171 -0.000174 -0.000082 -0.000154 0.001422 -0.085888 24 H 0.000001 -0.000038 0.000001 -0.000082 0.000132 0.000032 25 N 0.000010 0.000567 0.000001 -0.000486 -0.000185 -0.000264 26 H 0.000090 -0.000674 0.000064 -0.000325 0.001070 0.001092 27 C 0.000042 0.000887 0.000034 0.000012 -0.000034 0.000018 28 H 0.000007 0.000030 -0.000002 0.000006 -0.000012 -0.000001 29 H 0.000525 -0.000822 0.000132 -0.000014 0.000026 0.000007 30 H -0.000013 0.000161 -0.000003 0.000001 -0.000010 -0.000012 19 20 21 22 23 24 1 C -0.000007 0.000004 -0.000016 0.002020 0.001327 -0.000042 2 O 0.000000 0.000000 0.000000 -0.000074 -0.000030 0.002782 3 H -0.000013 0.000000 -0.000000 0.000523 -0.000387 -0.007136 4 H 0.000000 -0.000000 0.000000 -0.000048 -0.000021 -0.000205 5 C -0.000000 0.000000 -0.000000 0.000012 0.000006 -0.000006 6 H -0.000000 -0.000000 -0.000000 0.000012 0.000004 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000011 0.000002 -0.000001 9 C -0.031307 -0.022255 -0.034065 0.495100 0.449392 0.000536 10 N 0.000020 0.000044 0.000011 0.000546 -0.027908 -0.000001 11 H -0.000057 -0.000433 -0.000063 -0.002081 0.066291 0.000119 12 C -0.000001 -0.000000 -0.000000 0.000047 -0.000366 0.000009 13 H -0.000001 -0.000001 -0.000000 0.000014 0.001171 0.000001 14 H 0.000000 0.000000 0.000000 -0.000011 -0.000174 -0.000038 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000082 0.000001 16 O 0.000009 0.000016 0.000019 -0.045527 -0.000154 -0.000082 17 H -0.000181 -0.000172 0.000015 0.105201 0.001422 0.000132 18 C 0.383531 0.391304 0.388138 -0.090530 -0.085888 0.000032 19 H 0.551177 -0.018664 -0.020939 0.004168 0.009205 -0.000021 20 H -0.018664 0.528666 -0.017888 0.000602 0.000935 -0.000001 21 H -0.020939 -0.017888 0.543001 0.009429 0.003982 -0.000002 22 O 0.004168 0.000602 0.009429 8.124082 -0.098143 0.000200 23 O 0.009205 0.000935 0.003982 -0.098143 8.184744 0.000081 24 H -0.000021 -0.000001 -0.000002 0.000200 0.000081 0.437427 25 N -0.000004 -0.000003 0.000051 0.000826 -0.035457 0.360676 26 H 0.000127 0.000088 -0.000399 0.001419 0.069397 -0.018202 27 C -0.000000 -0.000000 -0.000002 0.000009 0.001241 -0.029174 28 H 0.000000 -0.000000 0.000000 -0.000001 -0.000056 -0.004831 29 H -0.000001 -0.000000 -0.000000 -0.000005 0.000608 0.006806 30 H 0.000016 0.000000 0.000000 -0.000003 0.000299 -0.005278 25 26 27 28 29 30 1 C 0.001126 0.002055 0.000030 0.000015 0.000182 -0.000022 2 O -0.113672 0.001215 0.006406 0.001997 0.000160 -0.000200 3 H 0.193146 -0.010201 -0.022261 -0.004454 -0.003245 0.003483 4 H 0.007790 0.000157 -0.000403 0.000129 -0.000017 -0.000000 5 C 0.000039 0.000026 -0.000011 0.000004 -0.000005 0.000000 6 H 0.000028 -0.000005 -0.000001 -0.000001 -0.000001 0.000000 7 H 0.000035 -0.000005 -0.000001 -0.000001 -0.000002 0.000000 8 H 0.000004 -0.000002 0.000018 0.000010 -0.000023 0.000001 9 C 0.000889 -0.011237 0.000244 -0.000024 -0.000008 0.000059 10 N -0.000213 0.001625 -0.000383 0.000076 0.000468 -0.000006 11 H -0.000170 -0.002171 -0.000332 -0.000063 0.000105 -0.000046 12 C 0.000326 -0.000423 -0.000530 -0.000077 0.001266 0.000017 13 H 0.000010 0.000090 0.000042 0.000007 0.000525 -0.000013 14 H 0.000567 -0.000674 0.000887 0.000030 -0.000822 0.000161 15 H 0.000001 0.000064 0.000034 -0.000002 0.000132 -0.000003 16 O -0.000486 -0.000325 0.000012 0.000006 -0.000014 0.000001 17 H -0.000185 0.001070 -0.000034 -0.000012 0.000026 -0.000010 18 C -0.000264 0.001092 0.000018 -0.000001 0.000007 -0.000012 19 H -0.000004 0.000127 -0.000000 0.000000 -0.000001 0.000016 20 H -0.000003 0.000088 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000051 -0.000399 -0.000002 0.000000 -0.000000 0.000000 22 O 0.000826 0.001419 0.000009 -0.000001 -0.000005 -0.000003 23 O -0.035457 0.069397 0.001241 -0.000056 0.000608 0.000299 24 H 0.360676 -0.018202 -0.029174 -0.004831 0.006806 -0.005278 25 N 6.563847 0.317566 0.267157 -0.027677 -0.030313 -0.024588 26 H 0.317566 0.406703 -0.031761 0.006797 -0.005509 -0.006124 27 C 0.267157 -0.031761 4.811390 0.410102 0.408729 0.411798 28 H -0.027677 0.006797 0.410102 0.522829 -0.022967 -0.025105 29 H -0.030313 -0.005509 0.408729 -0.022967 0.519320 -0.025055 30 H -0.024588 -0.006124 0.411798 -0.025105 -0.025055 0.526395 Mulliken charges: 1 1 C 0.326314 2 O -0.613154 3 H 0.345977 4 H 0.269455 5 C -0.280068 6 H 0.135214 7 H 0.144985 8 H 0.140125 9 C 0.307870 10 N -0.384115 11 H 0.241803 12 C -0.238376 13 H 0.139595 14 H 0.127281 15 H 0.139331 16 O -0.366172 17 H 0.294899 18 C -0.327805 19 H 0.122943 20 H 0.137757 21 H 0.128731 22 O -0.507805 23 O -0.541440 24 H 0.256219 25 N -0.481049 26 H 0.277549 27 C -0.233223 28 H 0.143268 29 H 0.149656 30 H 0.144234 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.326314 2 O -0.343699 5 C 0.140256 9 C 0.307870 10 N -0.142312 12 C 0.167831 16 O -0.071273 18 C 0.061626 22 O -0.507805 23 O -0.541440 25 N 0.398696 27 C 0.203935 APT charges: 1 1 C 1.723392 2 O -1.258859 3 H 0.807635 4 H 0.244345 5 C -0.075582 6 H 0.026207 7 H 0.002327 8 H 0.025869 9 C 1.410064 10 N -0.953656 11 H 0.388745 12 C 0.373625 13 H 0.013579 14 H -0.034738 15 H -0.024613 16 O -1.133844 17 H 0.763835 18 C -0.098983 19 H -0.000484 20 H 0.008335 21 H 0.000827 22 O -1.156544 23 O -1.232683 24 H 0.182259 25 N -0.727337 26 H 0.427827 27 C 0.299800 28 H -0.000483 29 H 0.015652 30 H -0.016517 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723392 2 O -1.014514 5 C -0.021179 9 C 1.410064 10 N -0.564911 12 C 0.327854 16 O -0.370009 18 C -0.090306 22 O -1.156544 23 O -1.232683 25 N 0.690385 27 C 0.298452 Electronic spatial extent (au): = 2689.9122 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8463 Y= 5.1637 Z= -0.4494 Tot= 5.9133 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.4759 YY= -68.6955 ZZ= -70.6839 XY= 4.6199 XZ= -2.0189 YZ= -7.1477 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5241 YY= 2.2562 ZZ= 0.2679 XY= 4.6199 XZ= -2.0189 YZ= -7.1477 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3741 YYY= 45.2319 ZZZ= -18.5448 XYY= -2.6479 XXY= -10.1509 XXZ= -0.0029 XZZ= -13.1848 YZZ= 12.3076 YYZ= -3.8719 XYZ= -10.8542 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1887.0169 YYYY= -969.0559 ZZZZ= -429.5386 XXXY= 22.1880 XXXZ= 5.1280 YYYX= 12.8050 YYYZ= -36.3734 ZZZX= 14.3247 ZZZY= -15.1137 XXYY= -491.2596 XXZZ= -386.4191 YYZZ= -247.1677 XXYZ= -13.0394 YYXZ= 2.0356 ZZXY= 2.3257 N-N= 8.366285825727D+02 E-N=-3.197621333730D+03 KE= 6.476728709362D+02 Exact polarizability: 129.556 1.772 117.122 2.023 4.888 110.666 Approx polarizability: 110.398 -0.111 108.936 2.608 7.768 109.662 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000132 0.000000006 -0.000001140 2 8 0.000001014 0.000000173 -0.000001366 3 1 0.000000403 0.000000211 -0.000000296 4 1 0.000000608 0.000000111 -0.000000527 5 6 0.000000081 0.000000039 -0.000002321 6 1 0.000000334 0.000000064 -0.000001077 7 1 -0.000000196 -0.000000018 -0.000001026 8 1 -0.000000050 0.000000008 -0.000001086 9 6 -0.000000284 -0.000000153 0.000001853 10 7 -0.000000832 -0.000000198 -0.000000773 11 1 -0.000000327 -0.000000128 0.000000069 12 6 -0.000001343 -0.000000219 -0.000001166 13 1 -0.000000791 -0.000000132 -0.000000273 14 1 -0.000000385 -0.000000066 -0.000000593 15 1 -0.000000730 -0.000000132 -0.000000785 16 8 0.000000760 0.000000113 -0.000000853 17 1 0.000000187 0.000000079 0.000000004 18 6 0.000002396 -0.000001329 0.000003904 19 1 -0.000001610 -0.000003124 0.000000104 20 1 -0.000000395 0.000002878 -0.000002200 21 1 -0.000001033 0.000001504 0.000004410 22 8 0.000000634 0.000000233 0.000001329 23 8 -0.000000575 -0.000000163 0.000001496 24 1 0.000000539 0.000000068 0.000000416 25 7 0.000000743 0.000000160 0.000000613 26 1 0.000000142 0.000000014 0.000000344 27 6 0.000000278 -0.000000019 0.000000444 28 1 0.000000353 0.000000020 0.000000024 29 1 -0.000000133 -0.000000010 -0.000000009 30 1 0.000000080 0.000000011 0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004410 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07305 0.00006 0.00018 0.00025 0.00066 Eigenvalues --- 0.00082 0.00100 0.00137 0.00157 0.00207 Eigenvalues --- 0.00236 0.00291 0.00421 0.00593 0.00783 Eigenvalues --- 0.00862 0.01137 0.01372 0.01435 0.01746 Eigenvalues --- 0.02363 0.02882 0.03172 0.03396 0.03872 Eigenvalues --- 0.04296 0.04493 0.04770 0.04934 0.05281 Eigenvalues --- 0.05687 0.06477 0.07144 0.07842 0.08153 Eigenvalues --- 0.08293 0.08879 0.09547 0.09565 0.09795 Eigenvalues --- 0.09956 0.10206 0.10413 0.10642 0.11410 Eigenvalues --- 0.11909 0.12699 0.13461 0.14570 0.15367 Eigenvalues --- 0.15720 0.17365 0.17660 0.19257 0.21478 Eigenvalues --- 0.23153 0.23772 0.24289 0.28968 0.32632 Eigenvalues --- 0.39767 0.40740 0.44273 0.53184 0.62306 Eigenvalues --- 0.64775 0.65565 0.72719 0.76915 0.78189 Eigenvalues --- 0.81143 0.83173 0.83989 0.85676 0.86201 Eigenvalues --- 0.87076 0.89718 0.94244 1.05951 1.07631 Eigenvalues --- 1.10007 1.11118 1.16527 1.37766 Eigenvectors required to have negative eigenvalues: X3 Y2 Y1 Y3 Z1 1 0.59203 -0.41138 0.33946 0.30378 -0.28938 Z2 Z3 Y4 Z4 X17 1 0.22673 0.14285 -0.13381 0.10602 -0.09560 RFO step: Lambda0=1.789540738D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. B after Tr= -0.000007 -0.000033 -0.000036 Rot= 1.000000 -0.000006 0.000000 0.000003 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.85728 0.00000 0.00000 -0.00000 -0.00002 -2.85729 Y1 -1.58498 0.00000 0.00000 0.00004 0.00003 -1.58495 Z1 -0.22615 -0.00000 0.00000 -0.00014 -0.00019 -0.22634 X2 -3.27040 0.00000 0.00000 -0.00001 -0.00001 -3.27040 Y2 1.26051 0.00000 0.00000 0.00013 0.00014 1.26065 Z2 -2.25186 -0.00000 0.00000 -0.00004 -0.00007 -2.25193 X3 -1.21694 0.00000 0.00000 -0.00003 -0.00002 -1.21696 Y3 2.47435 0.00000 0.00000 0.00020 0.00020 2.47455 Z3 -2.17811 -0.00000 0.00000 -0.00006 -0.00007 -2.17818 X4 -3.49607 0.00000 0.00000 -0.00004 -0.00004 -3.49611 Y4 0.57395 0.00000 0.00000 0.00018 0.00021 0.57416 Z4 -3.91608 -0.00000 0.00000 -0.00006 -0.00009 -3.91618 X5 -5.58411 0.00000 0.00000 -0.00001 -0.00004 -5.58414 Y5 -2.38110 0.00000 0.00000 0.00009 0.00010 -2.38100 Z5 -0.14906 -0.00000 0.00000 -0.00013 -0.00020 -0.14926 X6 -6.16433 0.00000 0.00000 -0.00004 -0.00007 -6.16439 Y6 -2.98979 0.00000 0.00000 0.00015 0.00018 -2.98961 Z6 -2.02683 -0.00000 0.00000 -0.00015 -0.00022 -2.02705 X7 -5.75480 -0.00000 0.00000 -0.00003 -0.00006 -5.75486 Y7 -3.97871 -0.00000 0.00000 0.00005 0.00005 -3.97866 Z7 1.15002 -0.00000 0.00000 -0.00018 -0.00026 1.14976 X8 -6.80571 -0.00000 0.00000 0.00002 0.00000 -6.80571 Y8 -0.85238 0.00000 0.00000 0.00009 0.00010 -0.85228 Z8 0.47818 -0.00000 0.00000 -0.00008 -0.00013 0.47805 X9 4.46609 -0.00000 0.00000 0.00000 -0.00001 4.46608 Y9 -1.18090 -0.00000 0.00000 -0.00028 -0.00035 -1.18125 Z9 0.23099 0.00000 0.00000 -0.00010 -0.00015 0.23084 X10 -1.82299 -0.00000 0.00000 0.00004 0.00003 -1.82296 Y10 -0.63431 -0.00000 0.00000 -0.00004 -0.00009 -0.63439 Z10 1.92464 -0.00000 0.00000 -0.00012 -0.00017 1.92447 X11 0.07452 -0.00000 0.00000 0.00004 0.00003 0.07454 Y11 -0.26410 -0.00000 0.00000 0.00000 -0.00005 -0.26416 Z11 1.83359 0.00000 0.00000 -0.00018 -0.00022 1.83337 X12 -3.24739 -0.00000 0.00000 0.00006 0.00006 -3.24733 Y12 1.07518 -0.00000 0.00000 -0.00014 -0.00019 1.07498 Z12 3.52620 -0.00000 0.00000 -0.00001 -0.00003 3.52617 X13 -1.97367 -0.00000 0.00000 0.00008 0.00008 -1.97358 Y13 1.81375 -0.00000 0.00000 -0.00019 -0.00026 1.81349 Z13 4.96650 -0.00000 0.00000 -0.00001 -0.00002 4.96648 X14 -4.04110 -0.00000 0.00000 -0.00001 0.00000 -4.04110 Y14 2.66222 -0.00000 0.00000 -0.00011 -0.00014 2.66208 Z14 2.45732 -0.00000 0.00000 0.00009 0.00008 2.45741 X15 -4.78733 -0.00000 0.00000 0.00010 0.00009 -4.78724 Y15 0.09335 -0.00000 0.00000 -0.00022 -0.00027 0.09308 Z15 4.48873 -0.00000 0.00000 -0.00001 -0.00005 4.48868 X16 -1.43443 0.00000 0.00000 -0.00004 -0.00007 -1.43450 Y16 -3.05569 0.00000 0.00000 0.00007 0.00007 -3.05562 Z16 -1.63587 -0.00000 0.00000 -0.00021 -0.00028 -1.63616 X17 0.45783 0.00000 0.00000 -0.00002 -0.00004 0.45779 Y17 -2.73622 0.00000 0.00000 -0.00019 -0.00021 -2.73644 Z17 -1.42895 0.00000 0.00000 -0.00002 -0.00008 -1.42903 X18 7.23212 0.00000 0.00000 0.00006 0.00004 7.23215 Y18 -1.74382 -0.00000 0.00000 0.00012 0.00003 -1.74379 Z18 0.74001 0.00000 0.00000 0.00004 -0.00001 0.74000 X19 8.24900 -0.00000 0.00000 0.00052 0.00051 8.24951 Y19 -0.01991 -0.00000 0.00000 0.00098 0.00087 -0.01904 Z19 1.22757 0.00000 0.00000 -0.00393 -0.00396 1.22361 X20 7.34523 -0.00000 0.00000 0.00037 0.00034 7.34558 Y20 -3.03029 0.00000 0.00000 0.00371 0.00360 -3.02670 Z20 2.35436 -0.00000 0.00000 0.00286 0.00279 2.35716 X21 8.10041 -0.00000 0.00000 -0.00063 -0.00066 8.09975 Y21 -2.67069 0.00000 0.00000 -0.00343 -0.00351 -2.67419 Z21 -0.88128 0.00000 0.00000 0.00173 0.00167 -0.87961 X22 3.32359 0.00000 0.00000 0.00001 -0.00002 3.32357 Y22 -2.58850 0.00000 0.00000 -0.00071 -0.00075 -2.58925 Z22 -1.29637 0.00000 0.00000 0.00031 0.00025 -1.29613 X23 3.47249 -0.00000 0.00000 -0.00003 -0.00004 3.47245 Y23 0.64189 -0.00000 0.00000 -0.00003 -0.00010 0.64179 Z23 1.40799 0.00000 0.00000 -0.00049 -0.00052 1.40747 X24 1.63771 0.00000 0.00000 -0.00025 -0.00023 1.63748 Y24 3.93496 0.00000 0.00000 0.00057 0.00056 3.93553 Z24 -3.54983 0.00000 0.00000 -0.00011 -0.00010 -3.54993 X25 0.72370 0.00000 0.00000 -0.00006 -0.00004 0.72366 Y25 3.70731 0.00000 0.00000 0.00022 0.00020 3.70751 Z25 -1.87917 0.00000 0.00000 -0.00005 -0.00005 -1.87922 X26 1.88597 0.00000 0.00000 0.00009 0.00010 1.88607 Y26 2.65529 0.00000 0.00000 0.00004 0.00000 2.65529 Z26 -0.70064 0.00000 0.00000 -0.00035 -0.00035 -0.70099 X27 0.12624 0.00000 0.00000 -0.00003 0.00000 0.12625 Y27 6.16186 -0.00000 0.00000 -0.00002 -0.00005 6.16181 Z27 -0.72058 0.00000 0.00000 0.00047 0.00050 -0.72008 X28 -1.17106 0.00000 0.00000 -0.00024 -0.00020 -1.17125 Y28 7.20444 0.00000 0.00000 0.00014 0.00013 7.20458 Z28 -1.93440 0.00000 0.00000 0.00083 0.00087 -1.93353 X29 -0.79686 -0.00000 0.00000 0.00023 0.00026 -0.79661 Y29 5.82332 -0.00000 0.00000 -0.00040 -0.00044 5.82287 Z29 1.08931 -0.00000 0.00000 0.00053 0.00056 1.08987 X30 1.82556 0.00000 0.00000 -0.00004 0.00000 1.82556 Y30 7.28497 0.00000 0.00000 -0.00000 -0.00004 7.28493 Z30 -0.40321 0.00000 0.00000 0.00046 0.00050 -0.40271 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.003960 0.001800 NO RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-2.118635D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512005 -0.838734 -0.119674 2 8 0 -1.730619 0.667032 -1.191635 3 1 0 -0.643979 1.309370 -1.152607 4 1 0 -1.850041 0.303720 -2.072302 5 6 0 -2.954982 -1.260022 -0.078879 6 1 0 -3.262022 -1.582129 -1.072550 7 1 0 -3.045310 -2.105440 0.608564 8 1 0 -3.601426 -0.451058 0.253043 9 6 0 2.363353 -0.624903 0.122233 10 7 0 -0.964683 -0.335662 1.018476 11 1 0 0.039432 -0.139757 0.970293 12 6 0 -1.718445 0.568958 1.865985 13 1 0 -1.044421 0.959794 2.628160 14 1 0 -2.138458 1.408788 1.300359 15 1 0 -2.533347 0.049400 2.375332 16 8 0 -0.759068 -1.616999 -0.865667 17 1 0 0.242272 -1.447947 -0.756168 18 6 0 3.827072 -0.922791 0.391594 19 1 0 4.365184 -0.010536 0.649603 20 1 0 3.886929 -1.603561 1.245875 21 1 0 4.286554 -1.413266 -0.466355 22 8 0 1.758768 -1.369775 -0.686012 23 8 0 1.837561 0.339674 0.745077 24 1 0 0.866638 2.082292 -1.878488 25 7 0 0.382968 1.961823 -0.994413 26 1 0 0.998012 1.405120 -0.370764 27 6 0 0.066804 3.260717 -0.381315 28 1 0 -0.619696 3.812428 -1.023641 29 1 0 -0.421682 3.081566 0.576437 30 1 0 0.966046 3.855042 -0.213369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.861243 0.000000 3 H 2.536686 1.262897 0.000000 4 H 2.287406 0.960120 1.819824 0.000000 5 C 1.503772 2.539848 3.618757 2.764040 0.000000 6 H 2.126774 2.723619 3.901452 2.559223 1.088764 7 H 2.117994 3.557489 4.530899 3.797336 1.093375 8 H 2.157520 2.614793 3.717722 3.007369 1.087422 9 C 3.888784 4.489538 3.796139 4.840559 5.359898 10 N 1.359422 2.544925 2.742733 3.278045 2.453553 11 H 2.020780 2.908251 2.659647 3.608901 3.364858 12 C 2.442756 3.059216 3.288553 3.949401 2.942226 13 H 3.317217 3.891967 3.817951 4.813917 3.988219 14 H 2.731354 2.631837 2.874090 3.560786 3.113127 15 H 2.838481 3.707978 4.195663 4.506998 2.813453 16 O 1.314959 2.503391 2.942654 2.517012 2.359768 17 H 1.963098 2.924905 2.923252 3.029575 3.273602 18 C 5.364159 5.993503 5.230429 6.309099 6.806712 19 H 5.984902 6.403755 5.484690 6.792389 7.461684 20 H 5.621225 6.530995 5.896356 6.896437 6.977445 21 H 5.837256 6.407811 5.673961 6.571522 7.253514 22 O 3.361651 4.071862 3.628873 4.212587 4.753956 23 O 3.654590 4.073073 3.271017 4.640832 5.119219 24 H 4.157375 3.036523 1.845609 3.252880 5.386505 25 N 3.492737 2.486490 1.226923 2.982864 4.728679 26 H 3.376109 2.943472 1.821148 3.495671 4.776436 27 C 4.400749 3.257998 2.215369 3.908652 5.446076 28 H 4.821481 3.340043 2.506496 3.863220 5.663558 29 H 4.128211 3.266400 2.485897 4.095419 5.069165 30 H 5.308583 4.288638 3.155122 4.898762 6.446428 6 7 8 9 10 6 H 0.000000 7 H 1.773968 0.000000 8 H 1.775307 1.781191 0.000000 9 C 5.829977 5.628689 5.968746 0.000000 10 N 3.347213 2.762092 2.748021 3.458719 0.000000 11 H 4.141647 3.675648 3.723869 2.520949 1.024181 12 C 3.955350 3.239458 2.680976 4.596417 1.450781 13 H 5.007433 4.180668 3.764301 4.517063 2.067764 14 H 3.979783 3.694693 2.587696 5.078403 2.121393 15 H 3.883394 2.833181 2.428037 5.432201 2.109511 16 O 2.511732 2.763844 3.269546 3.421946 2.287815 17 H 3.521105 3.619805 4.097111 2.438847 2.417288 18 C 7.268680 6.976774 7.444751 1.517816 4.868123 19 H 7.975587 7.701021 7.988629 2.159373 5.352500 20 H 7.515521 6.979541 7.641299 2.131110 5.019703 21 H 7.574760 7.442498 7.978948 2.160244 5.562503 22 O 5.040123 5.029542 5.518836 1.254439 3.375182 23 O 5.744810 5.462568 5.518146 1.262854 2.895410 24 H 5.578831 6.247068 5.561015 3.684012 4.194358 25 N 5.084452 5.555651 4.822192 3.443831 3.338611 26 H 5.250148 5.443488 4.998936 2.495635 2.968583 27 C 5.917098 6.281780 5.256957 4.541557 3.994662 28 H 6.007123 6.600671 5.357047 5.468227 4.636368 29 H 5.704099 5.812873 4.763905 4.658394 3.488223 30 H 6.941007 7.231452 6.294588 4.704785 4.775684 11 12 13 14 15 11 H 0.000000 12 C 2.096347 0.000000 13 H 2.265452 1.089941 0.000000 14 H 2.692608 1.096201 1.778080 0.000000 15 H 2.937534 1.092448 1.763417 1.777481 0.000000 16 O 2.488091 3.627773 4.350646 3.968598 4.053274 17 H 2.175586 3.845517 4.348158 4.249484 4.444368 18 C 3.910787 5.928903 5.681355 6.469132 6.733149 19 H 4.339548 6.231046 5.841237 6.688447 7.111361 20 H 4.125761 6.043558 5.727104 6.736654 6.725169 21 H 4.660882 6.740105 6.605053 7.236438 7.531641 22 O 2.685592 4.728887 4.926306 5.182128 5.459682 23 O 1.874525 3.735529 3.498052 4.154524 4.674059 24 H 3.706390 4.795196 5.022153 4.425978 5.812704 25 N 2.897366 3.812857 4.020514 3.453899 4.849478 26 H 2.259194 3.616814 3.655597 3.553887 4.674347 27 C 3.659347 3.934848 3.947911 3.334794 4.967136 28 H 4.475488 4.480768 4.653338 3.672207 5.419913 29 H 3.277907 3.107688 3.016502 2.503911 4.109645 30 H 4.268266 4.725309 4.527552 4.232432 5.781872 16 17 18 19 20 16 O 0.000000 17 H 1.021396 0.000000 18 C 4.805758 3.800518 0.000000 19 H 5.579850 4.587019 1.090110 0.000000 20 H 5.103340 4.161240 1.093996 1.766917 0.000000 21 H 5.065497 4.054800 1.089846 1.794211 1.768514 22 O 2.536315 1.520129 2.374640 3.228746 2.883733 23 O 3.628436 2.827414 2.382629 2.553555 2.868253 24 H 4.165750 3.756597 4.790403 4.796978 5.698185 25 N 3.758828 3.420978 4.701475 4.738252 5.478010 26 H 3.530646 2.976520 3.742184 3.792503 4.473424 27 C 4.970792 4.726820 5.677917 5.499087 6.395491 28 H 5.433512 5.337235 6.648228 6.501064 7.402250 29 H 4.926460 4.767931 5.841314 5.699170 6.400211 30 H 5.774491 5.379607 5.601708 5.219344 6.360605 21 22 23 24 25 21 H 0.000000 22 O 2.537685 0.000000 23 O 3.246218 2.230793 0.000000 24 H 5.090075 3.759609 3.295831 0.000000 25 N 5.187297 3.617662 2.788016 1.014908 0.000000 26 H 4.332083 2.894507 1.756450 1.658027 1.037851 27 C 6.297589 4.939335 3.596781 2.066385 1.470706 28 H 7.189557 5.711944 4.607222 2.435841 2.104977 29 H 6.592299 5.114936 3.556767 2.947028 2.090181 30 H 6.232562 5.305705 3.746461 2.434162 2.129387 26 27 28 29 30 26 H 0.000000 27 C 2.076175 0.000000 28 H 2.972938 1.090069 0.000000 29 H 2.392320 1.089955 1.770203 0.000000 30 H 2.455181 1.090901 1.781274 1.774218 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462336 -1.000354 -0.128992 2 8 0 -1.806887 0.556487 -1.089074 3 1 0 -0.768217 1.271434 -1.018910 4 1 0 -1.915981 0.247550 -1.991563 5 6 0 -2.870683 -1.526669 -0.099314 6 1 0 -3.171858 -1.800323 -1.109173 7 1 0 -2.888186 -2.422112 0.527858 8 1 0 -3.567005 -0.791572 0.297239 9 6 0 2.391686 -0.524244 0.077095 10 7 0 -0.931812 -0.539312 1.034628 11 1 0 0.054774 -0.268457 0.987367 12 6 0 -1.732684 0.247385 1.953582 13 1 0 -1.074581 0.632033 2.732631 14 1 0 -2.221552 1.091911 1.454141 15 1 0 -2.499215 -0.363850 2.435520 16 8 0 -0.669454 -1.668443 -0.937764 17 1 0 0.319116 -1.435460 -0.829609 18 6 0 3.877515 -0.733526 0.305743 19 1 0 4.353864 0.195111 0.620493 20 1 0 4.001073 -1.465883 1.108995 21 1 0 4.355225 -1.128713 -0.590574 22 8 0 1.827213 -1.252923 -0.773794 23 8 0 1.809851 0.354195 0.773238 24 1 0 0.670208 2.200093 -1.707967 25 7 0 0.212348 1.983851 -0.828399 26 1 0 0.876605 1.431093 -0.253632 27 6 0 -0.184406 3.210754 -0.121101 28 1 0 -0.919907 3.754676 -0.713922 29 1 0 -0.641564 2.930660 0.827875 30 1 0 0.673114 3.855427 0.076692 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9578388 0.5961230 0.4737504 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24857 -19.21470 -19.19119 -19.18910 -14.46875 Alpha occ. eigenvalues -- -14.43354 -10.42510 -10.37595 -10.32441 -10.31009 Alpha occ. eigenvalues -- -10.28125 -10.26237 -1.17469 -1.14118 -1.07167 Alpha occ. eigenvalues -- -1.04758 -1.03088 -1.02054 -0.85223 -0.81283 Alpha occ. eigenvalues -- -0.79740 -0.79301 -0.69531 -0.65452 -0.63534 Alpha occ. eigenvalues -- -0.62305 -0.59498 -0.57800 -0.57441 -0.55723 Alpha occ. eigenvalues -- -0.52909 -0.52388 -0.52185 -0.51737 -0.51175 Alpha occ. eigenvalues -- -0.50623 -0.48591 -0.48302 -0.48056 -0.46807 Alpha occ. eigenvalues -- -0.46589 -0.46281 -0.44379 -0.43266 -0.37041 Alpha occ. eigenvalues -- -0.36415 -0.34621 -0.33863 -0.33050 -0.32451 Alpha virt. eigenvalues -- 0.10248 0.11570 0.11941 0.13386 0.13900 Alpha virt. eigenvalues -- 0.15121 0.16693 0.17152 0.17907 0.18591 Alpha virt. eigenvalues -- 0.19735 0.20678 0.20911 0.21376 0.22010 Alpha virt. eigenvalues -- 0.23198 0.23961 0.24564 0.26286 0.27403 Alpha virt. eigenvalues -- 0.29110 0.30695 0.31495 0.33963 0.35509 Alpha virt. eigenvalues -- 0.36577 0.37752 0.38252 0.39387 0.40370 Alpha virt. eigenvalues -- 0.40504 0.41121 0.41908 0.42100 0.43837 Alpha virt. eigenvalues -- 0.45450 0.46969 0.48083 0.48489 0.51114 Alpha virt. eigenvalues -- 0.51348 0.52472 0.54567 0.55847 0.57041 Alpha virt. eigenvalues -- 0.58363 0.59709 0.60861 0.62382 0.62739 Alpha virt. eigenvalues -- 0.63458 0.64868 0.65498 0.66316 0.67143 Alpha virt. eigenvalues -- 0.67319 0.67764 0.67890 0.68460 0.69419 Alpha virt. eigenvalues -- 0.69855 0.71082 0.72239 0.75356 0.75733 Alpha virt. eigenvalues -- 0.77644 0.78328 0.80067 0.83713 0.84811 Alpha virt. eigenvalues -- 0.86814 0.87050 0.88050 0.89681 0.93037 Alpha virt. eigenvalues -- 0.93731 0.94547 0.96747 1.00925 1.02270 Alpha virt. eigenvalues -- 1.04464 1.06854 1.07917 1.11178 1.12450 Alpha virt. eigenvalues -- 1.13549 1.15444 1.17465 1.21461 1.22688 Alpha virt. eigenvalues -- 1.23479 1.25631 1.25684 1.27601 1.32459 Alpha virt. eigenvalues -- 1.32969 1.33850 1.39308 1.39620 1.43549 Alpha virt. eigenvalues -- 1.45061 1.46248 1.47956 1.50042 1.51072 Alpha virt. eigenvalues -- 1.51469 1.52147 1.52320 1.53617 1.54815 Alpha virt. eigenvalues -- 1.56093 1.56889 1.57954 1.58534 1.59316 Alpha virt. eigenvalues -- 1.59531 1.60133 1.61543 1.61864 1.62693 Alpha virt. eigenvalues -- 1.63679 1.65590 1.66208 1.66656 1.67415 Alpha virt. eigenvalues -- 1.69426 1.71653 1.73400 1.74278 1.76351 Alpha virt. eigenvalues -- 1.77748 1.79686 1.81966 1.82081 1.84738 Alpha virt. eigenvalues -- 1.86855 1.87675 1.89616 1.89834 1.92338 Alpha virt. eigenvalues -- 1.92983 1.93296 1.95088 1.96155 1.98301 Alpha virt. eigenvalues -- 2.00876 2.01696 2.01933 2.06064 2.08485 Alpha virt. eigenvalues -- 2.09514 2.12921 2.14210 2.15954 2.17679 Alpha virt. eigenvalues -- 2.19381 2.21545 2.22602 2.23692 2.25776 Alpha virt. eigenvalues -- 2.27283 2.30648 2.34058 2.38838 2.40583 Alpha virt. eigenvalues -- 2.42766 2.44617 2.45919 2.47390 2.48093 Alpha virt. eigenvalues -- 2.49260 2.49962 2.51281 2.53531 2.53860 Alpha virt. eigenvalues -- 2.55019 2.55387 2.56367 2.56720 2.58017 Alpha virt. eigenvalues -- 2.60341 2.62823 2.62970 2.63814 2.64192 Alpha virt. eigenvalues -- 2.64977 2.66395 2.67789 2.68852 2.71519 Alpha virt. eigenvalues -- 2.73401 2.73832 2.76635 2.79417 2.79842 Alpha virt. eigenvalues -- 2.82321 2.84463 2.85453 2.88265 2.90449 Alpha virt. eigenvalues -- 2.92096 2.96328 2.96995 3.00004 3.01729 Alpha virt. eigenvalues -- 3.02952 3.04322 3.07199 3.10551 3.14942 Alpha virt. eigenvalues -- 3.15957 3.16804 3.20431 3.21993 3.24841 Alpha virt. eigenvalues -- 3.26828 3.27416 3.29537 3.35189 3.39543 Alpha virt. eigenvalues -- 3.40069 3.42289 3.46258 3.47021 3.49299 Alpha virt. eigenvalues -- 3.57267 3.62676 3.65766 3.73310 3.74663 Alpha virt. eigenvalues -- 3.84217 3.87111 3.88294 3.88431 3.89206 Alpha virt. eigenvalues -- 3.89364 3.91280 3.95527 3.96165 3.99334 Alpha virt. eigenvalues -- 4.03407 4.10744 4.14885 4.24628 4.28911 Alpha virt. eigenvalues -- 4.64300 4.81139 4.90965 4.95748 4.98231 Alpha virt. eigenvalues -- 5.02616 5.05500 5.11892 5.15244 5.18795 Alpha virt. eigenvalues -- 5.25935 5.45499 5.49855 5.68699 5.77854 Alpha virt. eigenvalues -- 5.93859 5.99669 23.84983 23.93374 23.99731 Alpha virt. eigenvalues -- 24.02914 24.06563 24.07070 35.66920 35.73608 Alpha virt. eigenvalues -- 50.05474 50.08575 50.11645 50.16397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.704428 0.090028 -0.008725 -0.011233 0.342580 -0.023635 2 O 0.090028 8.276805 0.169954 0.295337 -0.039544 0.000101 3 H -0.008725 0.169954 0.349508 -0.013362 0.002772 -0.000226 4 H -0.011233 0.295337 -0.013362 0.443231 -0.002425 0.001112 5 C 0.342580 -0.039544 0.002772 -0.002425 4.916779 0.394987 6 H -0.023635 0.000101 -0.000226 0.001112 0.394987 0.519170 7 H -0.040781 0.004816 -0.000330 -0.000199 0.395559 -0.016031 8 H -0.022534 0.001709 -0.000083 -0.000188 0.397933 -0.019876 9 C 0.004257 -0.000339 0.000878 -0.000025 0.000082 -0.000003 10 N 0.384615 -0.052960 0.000738 0.004358 -0.072510 0.005526 11 H -0.031607 0.003517 0.000373 -0.000401 0.004008 -0.000127 12 C -0.057430 -0.003911 -0.000468 0.000102 -0.005353 0.000109 13 H 0.006069 -0.000095 -0.000101 0.000025 0.000085 0.000006 14 H -0.012968 0.015149 -0.001953 -0.000652 -0.003544 0.000189 15 H -0.005881 -0.000756 0.000131 0.000008 0.003982 -0.000046 16 O 0.384837 -0.050513 0.004681 0.007410 -0.057765 0.003290 17 H -0.035106 0.005271 0.000738 0.000064 0.002377 0.000207 18 C 0.000100 -0.000002 0.000044 -0.000000 0.000001 0.000000 19 H -0.000007 0.000000 -0.000013 0.000000 -0.000000 -0.000000 20 H 0.000004 0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H -0.000016 0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 O 0.002020 -0.000074 0.000523 -0.000048 0.000012 0.000012 23 O 0.001327 -0.000030 -0.000387 -0.000021 0.000006 0.000004 24 H -0.000042 0.002782 -0.007136 -0.000205 -0.000006 -0.000000 25 N 0.001126 -0.113672 0.193146 0.007790 0.000039 0.000028 26 H 0.002055 0.001215 -0.010201 0.000157 0.000026 -0.000005 27 C 0.000030 0.006406 -0.022261 -0.000403 -0.000011 -0.000001 28 H 0.000015 0.001997 -0.004454 0.000129 0.000004 -0.000001 29 H 0.000182 0.000160 -0.003245 -0.000017 -0.000005 -0.000001 30 H -0.000022 -0.000200 0.003483 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040781 -0.022534 0.004257 0.384615 -0.031607 -0.057430 2 O 0.004816 0.001709 -0.000339 -0.052960 0.003517 -0.003911 3 H -0.000330 -0.000083 0.000878 0.000738 0.000373 -0.000468 4 H -0.000199 -0.000188 -0.000025 0.004358 -0.000401 0.000102 5 C 0.395559 0.397933 0.000082 -0.072510 0.004008 -0.005353 6 H -0.016031 -0.019876 -0.000003 0.005526 -0.000127 0.000109 7 H 0.530735 -0.021058 -0.000003 0.002331 0.000022 -0.000812 8 H -0.021058 0.524122 0.000001 -0.003242 -0.000268 0.001693 9 C -0.000003 0.000001 4.535429 -0.001522 -0.008471 0.000388 10 N 0.002331 -0.003242 -0.001522 6.662912 0.343703 0.296555 11 H 0.000022 -0.000268 -0.008471 0.343703 0.418913 -0.032456 12 C -0.000812 0.001693 0.000388 0.296555 -0.032456 4.812757 13 H -0.000080 0.000494 0.000015 -0.020144 -0.010989 0.405763 14 H 0.000674 -0.000308 0.000014 -0.045992 0.003575 0.405085 15 H -0.000252 -0.001900 -0.000014 -0.035361 0.002907 0.413473 16 O 0.000673 0.003528 0.001821 -0.059205 -0.002945 0.003035 17 H -0.000283 -0.000170 -0.015296 0.000318 0.004957 -0.000427 18 C -0.000000 0.000000 0.327594 -0.000283 0.002384 0.000004 19 H -0.000000 -0.000000 -0.031307 0.000020 -0.000057 -0.000001 20 H 0.000000 -0.000000 -0.022255 0.000044 -0.000433 -0.000000 21 H -0.000000 -0.000000 -0.034065 0.000011 -0.000063 -0.000000 22 O 0.000009 0.000011 0.495100 0.000546 -0.002081 0.000047 23 O -0.000001 0.000002 0.449392 -0.027908 0.066291 -0.000366 24 H -0.000001 -0.000001 0.000536 -0.000001 0.000119 0.000009 25 N 0.000035 0.000004 0.000889 -0.000213 -0.000170 0.000326 26 H -0.000005 -0.000002 -0.011237 0.001625 -0.002171 -0.000423 27 C -0.000001 0.000018 0.000244 -0.000383 -0.000332 -0.000530 28 H -0.000001 0.000010 -0.000024 0.000076 -0.000063 -0.000077 29 H -0.000002 -0.000023 -0.000008 0.000468 0.000105 0.001266 30 H 0.000000 0.000001 0.000059 -0.000006 -0.000046 0.000017 13 14 15 16 17 18 1 C 0.006069 -0.012968 -0.005881 0.384837 -0.035106 0.000100 2 O -0.000095 0.015149 -0.000756 -0.050513 0.005271 -0.000002 3 H -0.000101 -0.001953 0.000131 0.004681 0.000738 0.000044 4 H 0.000025 -0.000652 0.000008 0.007410 0.000064 -0.000000 5 C 0.000085 -0.003544 0.003982 -0.057765 0.002377 0.000001 6 H 0.000006 0.000189 -0.000046 0.003290 0.000207 0.000000 7 H -0.000080 0.000674 -0.000252 0.000673 -0.000283 -0.000000 8 H 0.000494 -0.000308 -0.001900 0.003528 -0.000170 0.000000 9 C 0.000015 0.000014 -0.000014 0.001821 -0.015296 0.327594 10 N -0.020144 -0.045992 -0.035361 -0.059205 0.000318 -0.000283 11 H -0.010989 0.003575 0.002907 -0.002945 0.004957 0.002384 12 C 0.405763 0.405085 0.413473 0.003035 -0.000427 0.000004 13 H 0.525892 -0.026935 -0.021284 -0.000174 0.000009 0.000004 14 H -0.026935 0.580065 -0.039782 0.000117 0.000061 -0.000002 15 H -0.021284 -0.039782 0.545358 0.000002 -0.000060 -0.000000 16 O -0.000174 0.000117 0.000002 7.877371 0.296697 -0.000160 17 H 0.000009 0.000061 -0.000060 0.296697 0.335942 0.002530 18 C 0.000004 -0.000002 -0.000000 -0.000160 0.002530 5.008162 19 H -0.000001 0.000000 0.000000 0.000009 -0.000181 0.383531 20 H -0.000001 0.000000 0.000000 0.000016 -0.000172 0.391304 21 H -0.000000 0.000000 0.000000 0.000019 0.000015 0.388138 22 O 0.000014 -0.000011 -0.000001 -0.045527 0.105201 -0.090530 23 O 0.001171 -0.000174 -0.000082 -0.000154 0.001422 -0.085888 24 H 0.000001 -0.000038 0.000001 -0.000082 0.000132 0.000032 25 N 0.000010 0.000567 0.000001 -0.000486 -0.000185 -0.000264 26 H 0.000090 -0.000674 0.000064 -0.000325 0.001070 0.001092 27 C 0.000042 0.000887 0.000034 0.000012 -0.000034 0.000018 28 H 0.000007 0.000030 -0.000002 0.000006 -0.000012 -0.000001 29 H 0.000525 -0.000822 0.000132 -0.000014 0.000026 0.000007 30 H -0.000013 0.000161 -0.000003 0.000001 -0.000010 -0.000012 19 20 21 22 23 24 1 C -0.000007 0.000004 -0.000016 0.002020 0.001327 -0.000042 2 O 0.000000 0.000000 0.000000 -0.000074 -0.000030 0.002782 3 H -0.000013 0.000000 -0.000000 0.000523 -0.000387 -0.007136 4 H 0.000000 -0.000000 0.000000 -0.000048 -0.000021 -0.000205 5 C -0.000000 0.000000 -0.000000 0.000012 0.000006 -0.000006 6 H -0.000000 -0.000000 -0.000000 0.000012 0.000004 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000011 0.000002 -0.000001 9 C -0.031307 -0.022255 -0.034065 0.495100 0.449392 0.000536 10 N 0.000020 0.000044 0.000011 0.000546 -0.027908 -0.000001 11 H -0.000057 -0.000433 -0.000063 -0.002081 0.066291 0.000119 12 C -0.000001 -0.000000 -0.000000 0.000047 -0.000366 0.000009 13 H -0.000001 -0.000001 -0.000000 0.000014 0.001171 0.000001 14 H 0.000000 0.000000 0.000000 -0.000011 -0.000174 -0.000038 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000082 0.000001 16 O 0.000009 0.000016 0.000019 -0.045527 -0.000154 -0.000082 17 H -0.000181 -0.000172 0.000015 0.105201 0.001422 0.000132 18 C 0.383531 0.391304 0.388138 -0.090530 -0.085888 0.000032 19 H 0.551177 -0.018664 -0.020939 0.004168 0.009205 -0.000021 20 H -0.018664 0.528666 -0.017888 0.000602 0.000935 -0.000001 21 H -0.020939 -0.017888 0.543001 0.009429 0.003982 -0.000002 22 O 0.004168 0.000602 0.009429 8.124082 -0.098143 0.000200 23 O 0.009205 0.000935 0.003982 -0.098143 8.184744 0.000081 24 H -0.000021 -0.000001 -0.000002 0.000200 0.000081 0.437427 25 N -0.000004 -0.000003 0.000051 0.000826 -0.035457 0.360676 26 H 0.000127 0.000088 -0.000399 0.001419 0.069397 -0.018202 27 C -0.000000 -0.000000 -0.000002 0.000009 0.001241 -0.029174 28 H 0.000000 -0.000000 0.000000 -0.000001 -0.000056 -0.004831 29 H -0.000001 -0.000000 -0.000000 -0.000005 0.000608 0.006806 30 H 0.000016 0.000000 0.000000 -0.000003 0.000299 -0.005278 25 26 27 28 29 30 1 C 0.001126 0.002055 0.000030 0.000015 0.000182 -0.000022 2 O -0.113672 0.001215 0.006406 0.001997 0.000160 -0.000200 3 H 0.193146 -0.010201 -0.022261 -0.004454 -0.003245 0.003483 4 H 0.007790 0.000157 -0.000403 0.000129 -0.000017 -0.000000 5 C 0.000039 0.000026 -0.000011 0.000004 -0.000005 0.000000 6 H 0.000028 -0.000005 -0.000001 -0.000001 -0.000001 0.000000 7 H 0.000035 -0.000005 -0.000001 -0.000001 -0.000002 0.000000 8 H 0.000004 -0.000002 0.000018 0.000010 -0.000023 0.000001 9 C 0.000889 -0.011237 0.000244 -0.000024 -0.000008 0.000059 10 N -0.000213 0.001625 -0.000383 0.000076 0.000468 -0.000006 11 H -0.000170 -0.002171 -0.000332 -0.000063 0.000105 -0.000046 12 C 0.000326 -0.000423 -0.000530 -0.000077 0.001266 0.000017 13 H 0.000010 0.000090 0.000042 0.000007 0.000525 -0.000013 14 H 0.000567 -0.000674 0.000887 0.000030 -0.000822 0.000161 15 H 0.000001 0.000064 0.000034 -0.000002 0.000132 -0.000003 16 O -0.000486 -0.000325 0.000012 0.000006 -0.000014 0.000001 17 H -0.000185 0.001070 -0.000034 -0.000012 0.000026 -0.000010 18 C -0.000264 0.001092 0.000018 -0.000001 0.000007 -0.000012 19 H -0.000004 0.000127 -0.000000 0.000000 -0.000001 0.000016 20 H -0.000003 0.000088 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000051 -0.000399 -0.000002 0.000000 -0.000000 0.000000 22 O 0.000826 0.001419 0.000009 -0.000001 -0.000005 -0.000003 23 O -0.035457 0.069397 0.001241 -0.000056 0.000608 0.000299 24 H 0.360676 -0.018202 -0.029174 -0.004831 0.006806 -0.005278 25 N 6.563847 0.317566 0.267157 -0.027677 -0.030313 -0.024588 26 H 0.317566 0.406703 -0.031761 0.006797 -0.005509 -0.006124 27 C 0.267157 -0.031761 4.811390 0.410102 0.408729 0.411798 28 H -0.027677 0.006797 0.410102 0.522829 -0.022967 -0.025105 29 H -0.030313 -0.005509 0.408729 -0.022967 0.519320 -0.025055 30 H -0.024588 -0.006124 0.411798 -0.025105 -0.025055 0.526395 Mulliken charges: 1 1 C 0.326314 2 O -0.613154 3 H 0.345977 4 H 0.269455 5 C -0.280068 6 H 0.135214 7 H 0.144985 8 H 0.140125 9 C 0.307870 10 N -0.384115 11 H 0.241803 12 C -0.238376 13 H 0.139595 14 H 0.127281 15 H 0.139331 16 O -0.366172 17 H 0.294899 18 C -0.327805 19 H 0.122943 20 H 0.137757 21 H 0.128731 22 O -0.507805 23 O -0.541440 24 H 0.256219 25 N -0.481049 26 H 0.277549 27 C -0.233223 28 H 0.143268 29 H 0.149656 30 H 0.144234 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.326314 2 O -0.343699 5 C 0.140256 9 C 0.307870 10 N -0.142312 12 C 0.167831 16 O -0.071273 18 C 0.061626 22 O -0.507805 23 O -0.541440 25 N 0.398696 27 C 0.203935 APT charges: 1 1 C 1.723392 2 O -1.258859 3 H 0.807635 4 H 0.244345 5 C -0.075582 6 H 0.026207 7 H 0.002327 8 H 0.025869 9 C 1.410064 10 N -0.953656 11 H 0.388745 12 C 0.373625 13 H 0.013579 14 H -0.034738 15 H -0.024613 16 O -1.133844 17 H 0.763835 18 C -0.098983 19 H -0.000484 20 H 0.008335 21 H 0.000827 22 O -1.156544 23 O -1.232683 24 H 0.182259 25 N -0.727337 26 H 0.427827 27 C 0.299800 28 H -0.000483 29 H 0.015652 30 H -0.016517 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723392 2 O -1.014514 5 C -0.021179 9 C 1.410064 10 N -0.564911 12 C 0.327854 16 O -0.370009 18 C -0.090306 22 O -1.156544 23 O -1.232683 25 N 0.690385 27 C 0.298452 Electronic spatial extent (au): = 2689.9122 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8463 Y= 5.1637 Z= -0.4494 Tot= 5.9133 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.4759 YY= -68.6955 ZZ= -70.6839 XY= 4.6199 XZ= -2.0189 YZ= -7.1477 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5241 YY= 2.2562 ZZ= 0.2679 XY= 4.6199 XZ= -2.0189 YZ= -7.1477 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3741 YYY= 45.2319 ZZZ= -18.5448 XYY= -2.6479 XXY= -10.1509 XXZ= -0.0029 XZZ= -13.1848 YZZ= 12.3076 YYZ= -3.8719 XYZ= -10.8542 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1887.0169 YYYY= -969.0559 ZZZZ= -429.5386 XXXY= 22.1880 XXXZ= 5.1280 YYYX= 12.8050 YYYZ= -36.3734 ZZZX= 14.3247 ZZZY= -15.1137 XXYY= -491.2596 XXZZ= -386.4191 YYZZ= -247.1677 XXYZ= -13.0394 YYXZ= 2.0356 ZZXY= 2.3257 N-N= 8.366285825727D+02 E-N=-3.197621333730D+03 KE= 6.476728709362D+02 Exact polarizability: 129.556 1.772 117.122 2.023 4.888 110.666 Approx polarizability: 110.398 -0.111 108.936 2.608 7.768 109.662 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -801.5199 -4.2274 -0.0004 -0.0003 0.0004 6.2855 Low frequencies --- 9.0166 25.6598 41.7057 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 257.0576332 405.8523231 101.1923154 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -801.5198 25.4429 41.6830 Red. masses -- 1.5050 3.5113 3.6316 Frc consts -- 0.5697 0.0013 0.0037 IR Inten -- 3102.2854 2.9493 5.4970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.12 -0.09 -0.01 -0.03 0.02 0.02 0.02 -0.01 2 8 -0.01 -0.10 0.05 0.01 -0.02 0.03 -0.14 0.07 0.10 3 1 0.78 0.52 0.11 0.03 -0.06 0.04 -0.10 0.02 -0.02 4 1 -0.09 -0.15 0.07 0.00 -0.01 0.02 -0.28 0.12 0.10 5 6 -0.00 -0.01 0.00 -0.01 -0.02 0.00 0.05 -0.07 0.03 6 1 -0.02 -0.02 0.01 -0.01 -0.01 -0.01 0.02 -0.03 0.03 7 1 0.04 -0.00 0.01 -0.02 -0.03 -0.01 0.13 -0.10 -0.02 8 1 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.03 -0.13 0.10 9 6 0.00 -0.00 -0.01 -0.02 0.06 0.01 0.00 0.01 0.03 10 7 -0.00 -0.01 0.01 -0.03 -0.03 0.03 0.05 -0.02 -0.02 11 1 -0.02 0.01 0.00 -0.02 -0.07 0.06 0.03 0.04 -0.05 12 6 0.00 0.00 -0.00 -0.02 -0.00 0.01 0.06 -0.12 0.08 13 1 -0.01 0.00 0.01 -0.03 -0.03 0.03 0.08 -0.18 0.09 14 1 -0.01 0.01 0.01 0.03 0.02 -0.01 0.04 -0.08 0.16 15 1 -0.01 0.01 0.00 -0.06 0.03 -0.01 0.09 -0.18 0.04 16 8 -0.01 -0.01 -0.01 -0.00 -0.02 0.03 0.01 0.12 -0.10 17 1 -0.07 -0.00 -0.00 -0.02 0.07 -0.04 0.01 0.11 -0.09 18 6 0.00 0.00 0.01 -0.02 -0.02 -0.04 -0.05 -0.15 0.21 19 1 0.00 -0.00 0.00 -0.03 -0.14 0.31 0.00 -0.22 0.33 20 1 0.00 -0.00 0.00 -0.03 -0.32 -0.32 -0.23 -0.22 0.17 21 1 -0.00 -0.00 0.00 -0.01 0.31 -0.18 0.03 -0.14 0.24 22 8 0.01 0.01 0.00 -0.03 0.24 -0.15 0.02 0.04 -0.02 23 8 -0.00 0.02 -0.02 -0.01 -0.07 0.18 0.01 0.09 -0.07 24 1 -0.01 -0.05 -0.02 0.15 -0.24 0.05 -0.10 -0.05 -0.15 25 7 0.02 -0.01 0.01 0.06 -0.09 0.04 -0.05 -0.02 -0.11 26 1 0.02 -0.07 0.05 -0.01 -0.06 0.16 -0.03 -0.03 -0.14 27 6 -0.01 0.01 0.01 0.07 0.02 -0.16 0.04 0.00 -0.10 28 1 0.01 -0.02 -0.02 0.17 -0.00 -0.31 0.03 0.03 -0.07 29 1 0.00 -0.02 -0.00 -0.06 0.17 -0.18 0.07 0.03 -0.08 30 1 0.03 -0.05 -0.03 0.09 -0.01 -0.14 0.08 -0.03 -0.15 4 5 6 A A A Frequencies -- 45.4436 60.9238 80.1487 Red. masses -- 1.2298 3.0706 3.2426 Frc consts -- 0.0015 0.0067 0.0123 IR Inten -- 0.1491 6.0365 3.7138 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.02 0.00 0.02 0.02 -0.03 -0.01 2 8 0.01 -0.02 -0.03 0.01 -0.06 -0.08 0.11 -0.02 -0.01 3 1 -0.01 0.00 -0.02 -0.02 -0.04 -0.04 0.05 0.04 0.06 4 1 0.03 -0.04 -0.03 0.08 -0.11 -0.08 0.19 -0.02 -0.02 5 6 0.01 0.00 0.01 0.03 -0.01 0.06 -0.01 0.05 0.01 6 1 0.01 -0.02 0.02 0.02 -0.06 0.07 -0.04 0.07 0.01 7 1 0.01 0.02 0.03 0.04 0.02 0.10 -0.05 0.05 0.01 8 1 0.01 0.01 -0.00 0.03 0.01 0.03 0.04 0.09 0.02 9 6 0.01 -0.00 0.00 0.01 0.02 -0.04 -0.02 -0.04 -0.00 10 7 0.01 0.03 -0.01 0.02 0.08 -0.02 0.07 -0.07 -0.01 11 1 0.00 0.04 -0.01 0.02 0.06 -0.01 0.07 -0.07 -0.04 12 6 -0.00 0.04 -0.02 0.01 0.11 -0.05 0.12 -0.03 0.01 13 1 -0.00 0.08 -0.04 0.02 0.24 -0.12 0.15 -0.08 0.00 14 1 -0.03 0.01 -0.04 -0.07 0.03 -0.12 0.16 0.00 0.03 15 1 0.02 0.03 0.01 0.07 0.11 0.04 0.09 0.00 0.01 16 8 0.01 -0.01 0.02 0.02 -0.04 0.05 -0.02 -0.07 -0.02 17 1 0.01 -0.01 0.02 0.01 0.05 -0.04 -0.02 -0.07 -0.04 18 6 0.00 -0.05 0.00 -0.04 -0.16 0.09 -0.04 -0.11 0.05 19 1 -0.05 -0.20 0.51 0.08 -0.13 -0.15 0.01 -0.13 0.03 20 1 -0.02 -0.49 -0.39 -0.20 0.08 0.33 -0.11 -0.08 0.09 21 1 0.07 0.43 -0.17 -0.04 -0.49 0.24 -0.03 -0.18 0.08 22 8 0.00 -0.02 0.02 0.00 0.16 -0.16 -0.03 -0.02 -0.01 23 8 0.02 0.03 -0.04 0.04 0.01 -0.01 0.00 -0.01 -0.01 24 1 -0.05 0.07 -0.01 -0.05 0.08 0.03 0.05 0.07 0.12 25 7 -0.02 0.02 -0.01 -0.03 -0.02 0.01 -0.02 0.14 0.10 26 1 0.00 0.02 -0.04 -0.00 -0.03 -0.04 -0.03 0.22 0.19 27 6 -0.04 -0.02 0.05 -0.07 -0.09 0.13 -0.20 0.20 -0.11 28 1 -0.08 -0.02 0.10 -0.13 -0.09 0.21 -0.17 0.06 -0.27 29 1 -0.00 -0.07 0.06 -0.00 -0.20 0.13 -0.28 0.30 -0.12 30 1 -0.06 0.00 0.05 -0.09 -0.06 0.14 -0.27 0.31 -0.10 7 8 9 A A A Frequencies -- 109.9535 111.6664 116.6719 Red. masses -- 3.9251 3.4521 3.4565 Frc consts -- 0.0280 0.0254 0.0277 IR Inten -- 1.4938 3.4101 3.2410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.10 0.04 0.02 -0.02 0.02 -0.02 -0.05 -0.06 2 8 0.10 -0.06 0.01 -0.09 0.01 0.10 -0.09 -0.03 -0.01 3 1 -0.00 0.09 0.02 -0.11 0.06 0.14 -0.12 0.00 0.06 4 1 0.16 -0.06 0.01 -0.07 0.05 0.09 -0.04 -0.01 -0.03 5 6 -0.03 -0.03 -0.01 0.07 -0.15 -0.04 -0.02 -0.04 0.05 6 1 0.01 -0.05 -0.01 0.11 -0.11 -0.06 -0.14 0.05 0.07 7 1 -0.10 -0.01 0.02 0.15 -0.20 -0.11 0.06 -0.09 -0.02 8 1 -0.01 0.02 -0.07 -0.01 -0.26 0.01 0.04 -0.07 0.20 9 6 -0.07 0.06 -0.05 0.04 -0.06 -0.04 -0.03 0.02 0.07 10 7 -0.01 -0.11 0.05 -0.05 0.00 0.05 0.08 -0.06 -0.10 11 1 -0.03 -0.05 0.01 -0.05 0.00 0.08 0.10 -0.11 -0.16 12 6 -0.02 -0.04 -0.01 -0.12 0.15 -0.12 0.22 0.13 -0.13 13 1 -0.05 -0.15 0.08 -0.18 0.23 -0.10 0.34 0.22 -0.28 14 1 0.14 0.04 -0.03 -0.03 0.10 -0.29 0.21 0.07 -0.22 15 1 -0.14 0.03 -0.11 -0.19 0.24 -0.12 0.25 0.25 0.06 16 8 -0.01 -0.14 0.07 0.09 0.06 0.03 -0.07 -0.04 -0.12 17 1 -0.02 -0.08 0.01 0.10 0.06 0.03 -0.08 -0.06 -0.08 18 6 -0.10 0.04 0.07 0.03 -0.06 -0.01 -0.02 0.06 0.02 19 1 -0.12 0.03 0.16 0.03 -0.06 -0.01 -0.04 0.07 0.03 20 1 -0.18 0.00 0.05 0.01 -0.05 0.00 0.03 0.05 0.00 21 1 -0.02 0.08 0.10 0.05 -0.07 0.00 -0.03 0.10 -0.00 22 8 -0.02 0.04 -0.07 0.06 -0.07 -0.05 -0.04 0.01 0.08 23 8 -0.11 0.09 -0.12 0.02 -0.06 -0.06 -0.03 0.01 0.08 24 1 -0.10 0.13 -0.12 -0.08 -0.09 0.09 -0.07 -0.11 0.06 25 7 0.01 0.12 -0.06 -0.09 0.03 0.12 -0.08 -0.05 0.07 26 1 0.04 0.04 -0.17 -0.11 0.02 0.14 -0.10 -0.08 0.07 27 6 0.24 0.11 0.08 0.04 0.15 -0.01 0.09 0.02 0.05 28 1 0.19 0.23 0.25 0.14 0.19 -0.10 0.14 0.10 0.07 29 1 0.39 0.10 0.15 -0.03 0.31 -0.00 0.10 0.11 0.08 30 1 0.34 0.02 -0.04 0.12 0.06 -0.05 0.18 -0.08 0.00 10 11 12 A A A Frequencies -- 136.4453 150.1501 165.6557 Red. masses -- 5.4921 1.3401 1.7130 Frc consts -- 0.0602 0.0178 0.0277 IR Inten -- 13.8834 8.1097 1.7163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 0.00 0.02 -0.00 0.01 -0.05 0.02 2 8 -0.01 -0.03 -0.03 -0.02 -0.03 -0.08 0.05 0.06 0.10 3 1 -0.05 -0.02 0.05 -0.05 0.03 -0.02 0.11 0.01 -0.05 4 1 0.07 -0.01 -0.04 0.08 -0.08 -0.07 -0.17 0.13 0.11 5 6 -0.04 -0.05 -0.06 0.00 0.01 0.04 -0.00 -0.01 -0.02 6 1 0.01 -0.09 -0.06 -0.00 -0.05 0.06 -0.04 0.14 -0.05 7 1 -0.08 -0.02 -0.02 0.01 0.05 0.09 -0.00 -0.10 -0.16 8 1 -0.06 -0.03 -0.12 0.01 0.03 0.00 0.03 -0.06 0.11 9 6 0.05 0.10 0.04 0.01 -0.00 -0.01 -0.02 0.02 -0.01 10 7 -0.05 -0.05 -0.01 0.01 0.05 -0.02 0.00 -0.07 0.04 11 1 -0.07 -0.01 0.01 0.01 0.05 -0.01 -0.00 -0.06 0.02 12 6 -0.10 -0.06 -0.04 -0.01 -0.05 0.05 -0.01 0.03 -0.06 13 1 -0.16 -0.14 0.05 0.01 0.00 0.01 0.03 0.34 -0.24 14 1 -0.02 -0.01 -0.03 -0.13 -0.08 0.10 -0.19 -0.18 -0.23 15 1 -0.17 -0.06 -0.15 0.08 -0.14 0.09 0.15 0.04 0.20 16 8 -0.02 -0.05 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.00 17 1 -0.03 -0.01 0.06 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 18 6 0.05 -0.17 -0.14 0.00 0.01 0.01 -0.03 -0.00 -0.00 19 1 0.29 -0.23 -0.33 -0.01 0.01 0.03 -0.01 -0.01 -0.00 20 1 0.02 -0.09 -0.07 -0.01 0.00 0.01 -0.04 -0.00 -0.00 21 1 -0.17 -0.37 -0.17 0.02 0.02 0.02 -0.03 -0.01 -0.00 22 8 -0.16 0.08 0.18 0.02 -0.02 -0.01 -0.03 0.01 0.01 23 8 0.28 0.27 0.00 -0.01 0.00 -0.03 -0.01 0.04 -0.03 24 1 -0.02 -0.07 0.05 0.04 -0.04 0.06 0.12 0.10 -0.02 25 7 -0.02 -0.02 0.06 -0.04 -0.01 0.03 0.09 0.02 -0.06 26 1 -0.01 0.00 0.08 -0.10 -0.05 0.06 0.07 0.02 -0.04 27 6 0.06 0.04 0.00 0.04 0.03 0.01 -0.04 -0.06 0.00 28 1 0.12 0.08 -0.04 0.44 0.33 -0.22 0.17 0.08 -0.14 29 1 0.01 0.12 0.00 -0.42 0.07 -0.20 -0.36 -0.17 -0.18 30 1 0.10 -0.02 0.00 0.16 -0.25 0.42 -0.06 -0.14 0.36 13 14 15 A A A Frequencies -- 202.9536 213.7355 230.0537 Red. masses -- 1.3166 2.9175 1.3386 Frc consts -- 0.0320 0.0785 0.0417 IR Inten -- 12.1287 48.3737 1.3765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.08 -0.04 0.02 0.01 -0.03 -0.00 2 8 -0.02 0.02 0.03 -0.05 0.03 -0.02 -0.01 0.05 0.03 3 1 -0.01 -0.03 -0.02 -0.04 -0.03 0.07 0.06 0.02 0.02 4 1 -0.09 0.04 0.03 0.00 0.05 -0.03 -0.11 0.10 0.03 5 6 -0.03 0.03 -0.03 -0.13 0.10 -0.04 -0.00 0.00 0.08 6 1 0.04 -0.07 -0.02 -0.20 0.35 -0.08 0.12 -0.47 0.17 7 1 -0.11 0.09 0.07 -0.22 -0.02 -0.22 -0.11 0.31 0.52 8 1 -0.03 0.10 -0.17 -0.02 0.11 0.13 -0.03 0.22 -0.36 9 6 0.02 0.01 -0.02 0.11 0.02 -0.05 0.01 0.00 -0.01 10 7 -0.00 -0.04 0.02 -0.06 -0.05 0.01 0.03 -0.01 -0.03 11 1 0.00 -0.06 -0.00 -0.04 -0.12 0.00 0.02 0.03 -0.03 12 6 0.05 0.06 -0.02 -0.01 -0.02 0.02 -0.05 -0.03 -0.07 13 1 -0.01 -0.34 0.22 0.08 0.20 -0.16 -0.09 0.10 -0.10 14 1 0.45 0.32 0.03 -0.20 -0.16 -0.04 -0.14 -0.13 -0.14 15 1 -0.28 0.23 -0.34 0.16 -0.04 0.26 0.02 -0.09 -0.03 16 8 -0.01 -0.01 0.01 -0.07 -0.07 0.03 -0.03 -0.02 -0.04 17 1 -0.01 -0.01 0.00 -0.10 -0.06 0.00 -0.03 -0.02 -0.04 18 6 0.02 0.02 0.03 0.10 0.05 0.10 0.01 0.02 0.02 19 1 0.00 0.02 0.05 0.04 0.05 0.18 -0.01 0.02 0.03 20 1 -0.01 0.01 0.03 0.02 0.02 0.09 0.00 0.01 0.01 21 1 0.05 0.03 0.04 0.22 0.09 0.14 0.03 0.03 0.02 22 8 0.03 0.00 -0.01 0.14 0.01 -0.05 0.01 -0.00 -0.01 23 8 0.01 0.02 -0.03 0.07 0.05 -0.10 0.00 0.00 -0.01 24 1 0.04 -0.01 0.03 0.02 -0.15 0.09 0.06 -0.02 0.04 25 7 0.00 -0.03 0.00 -0.01 -0.07 0.10 0.04 -0.01 0.04 26 1 -0.02 -0.04 0.02 -0.03 -0.07 0.14 0.03 0.00 0.06 27 6 -0.05 -0.06 0.01 0.01 -0.00 -0.02 0.00 0.01 -0.00 28 1 0.10 0.04 -0.08 -0.09 -0.12 -0.01 -0.04 -0.05 -0.01 29 1 -0.24 -0.08 -0.09 0.13 0.11 0.07 0.04 0.03 0.02 30 1 -0.04 -0.13 0.22 -0.01 0.07 -0.21 -0.02 0.05 -0.06 16 17 18 A A A Frequencies -- 248.3115 291.1344 316.6837 Red. masses -- 3.9889 2.2429 2.7605 Frc consts -- 0.1449 0.1120 0.1631 IR Inten -- 137.8426 9.3645 28.9421 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.00 0.02 -0.05 -0.03 0.00 0.02 0.03 0.01 2 8 0.01 0.06 -0.07 0.02 0.07 -0.04 0.08 -0.10 0.00 3 1 0.13 -0.06 0.09 0.12 0.05 -0.04 -0.14 -0.16 0.05 4 1 0.18 -0.00 -0.07 -0.07 0.14 -0.05 0.50 -0.31 0.02 5 6 0.08 -0.04 -0.00 -0.01 -0.12 0.15 -0.00 0.10 0.14 6 1 0.07 0.05 -0.02 -0.22 0.08 0.16 -0.20 0.23 0.17 7 1 0.14 -0.11 -0.09 0.24 -0.28 -0.06 0.04 0.04 0.06 8 1 0.06 -0.12 0.09 -0.00 -0.30 0.49 0.10 0.09 0.33 9 6 -0.10 0.04 -0.06 0.03 -0.01 -0.00 0.01 0.01 -0.01 10 7 0.03 0.04 0.01 -0.02 0.07 -0.07 0.02 -0.13 0.09 11 1 0.02 0.05 0.02 -0.02 0.10 -0.08 -0.00 -0.03 0.10 12 6 0.02 0.01 0.03 -0.07 -0.02 -0.04 -0.10 -0.01 -0.08 13 1 0.01 -0.05 0.07 -0.14 -0.22 0.12 -0.22 0.03 0.00 14 1 0.05 0.04 0.06 0.07 0.11 0.04 0.02 -0.04 -0.24 15 1 -0.00 0.00 -0.02 -0.18 -0.04 -0.25 -0.20 0.06 -0.16 16 8 0.06 0.05 0.01 -0.10 -0.06 -0.03 -0.02 0.15 -0.13 17 1 0.08 0.05 0.00 -0.12 -0.05 -0.06 -0.00 0.09 -0.08 18 6 -0.14 0.03 0.00 0.04 0.02 0.03 0.01 0.01 0.01 19 1 -0.15 0.03 0.04 0.00 0.03 0.05 -0.01 0.01 0.03 20 1 -0.19 0.02 -0.00 0.04 0.02 0.03 -0.00 0.01 0.01 21 1 -0.09 0.04 0.02 0.07 0.04 0.04 0.03 0.02 0.02 22 8 -0.10 -0.04 0.01 0.03 0.00 -0.01 0.01 -0.00 -0.00 23 8 -0.09 0.12 -0.15 0.03 -0.01 0.00 0.01 0.01 -0.02 24 1 0.28 -0.28 0.27 0.13 0.10 0.03 -0.07 -0.04 -0.02 25 7 0.13 -0.16 0.22 0.10 0.05 0.00 -0.03 -0.03 -0.00 26 1 0.04 -0.14 0.38 0.10 0.06 0.02 0.01 -0.00 -0.02 27 6 0.01 -0.08 -0.02 -0.00 0.02 0.01 -0.00 -0.03 -0.01 28 1 -0.06 -0.28 -0.13 -0.02 -0.02 -0.01 0.02 0.00 -0.02 29 1 0.04 0.07 0.04 -0.03 -0.03 -0.02 -0.03 -0.01 -0.02 30 1 -0.07 0.06 -0.16 -0.06 0.07 0.06 0.00 -0.04 0.02 19 20 21 A A A Frequencies -- 331.9580 387.0670 472.5595 Red. masses -- 2.6453 3.9469 2.4997 Frc consts -- 0.1717 0.3484 0.3289 IR Inten -- 13.4194 452.6854 74.3885 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 -0.02 -0.06 0.07 -0.05 0.02 0.04 0.08 2 8 -0.04 -0.02 0.09 0.21 -0.15 0.22 -0.08 0.04 -0.01 3 1 -0.05 0.00 0.02 -0.41 -0.46 0.15 0.08 0.09 0.09 4 1 -0.36 0.16 0.07 0.07 0.20 0.11 0.44 -0.25 0.02 5 6 0.06 0.18 0.02 -0.03 -0.05 -0.07 0.05 -0.01 -0.07 6 1 -0.09 0.45 -0.01 0.07 -0.16 -0.08 0.28 0.02 -0.15 7 1 -0.03 0.04 -0.18 0.05 -0.02 -0.03 0.01 -0.06 -0.15 8 1 0.20 0.20 0.23 -0.14 -0.12 -0.14 -0.10 -0.10 -0.18 9 6 -0.02 -0.00 0.00 -0.00 0.00 -0.03 -0.01 -0.08 -0.05 10 7 0.11 0.08 -0.06 -0.02 0.17 -0.10 0.11 0.01 0.05 11 1 0.10 0.14 -0.01 -0.03 0.21 -0.16 0.10 0.09 0.01 12 6 -0.08 -0.07 -0.11 -0.00 0.05 0.03 -0.00 -0.02 -0.03 13 1 -0.26 -0.13 0.07 0.05 -0.00 0.01 -0.13 0.06 0.04 14 1 -0.05 -0.04 -0.09 -0.10 0.09 0.20 -0.03 -0.08 -0.10 15 1 -0.13 -0.18 -0.33 0.09 -0.06 0.04 -0.00 -0.08 -0.11 16 8 0.05 -0.13 0.03 -0.10 0.00 -0.07 -0.10 -0.02 0.02 17 1 0.05 -0.12 -0.00 -0.09 -0.03 -0.07 -0.09 -0.07 -0.03 18 6 -0.03 -0.00 -0.01 -0.00 0.04 0.04 -0.01 0.08 0.07 19 1 -0.02 -0.00 -0.02 -0.08 0.06 0.09 -0.28 0.19 0.16 20 1 -0.02 -0.00 -0.01 -0.04 0.05 0.05 0.01 0.12 0.11 21 1 -0.04 -0.01 -0.02 0.10 0.07 0.09 0.26 0.18 0.16 22 8 -0.02 -0.00 0.00 -0.02 -0.01 -0.02 -0.14 -0.00 -0.03 23 8 -0.02 -0.00 0.01 0.04 0.02 -0.04 0.14 -0.04 0.02 24 1 -0.06 -0.08 0.01 -0.10 -0.08 0.01 -0.12 0.01 -0.09 25 7 -0.07 -0.04 0.02 -0.03 -0.06 0.05 0.01 0.01 -0.02 26 1 -0.07 -0.05 0.02 0.07 0.05 0.01 0.09 0.04 -0.07 27 6 0.00 -0.01 -0.00 0.01 -0.04 -0.01 -0.01 0.00 -0.00 28 1 0.01 0.01 0.00 0.04 -0.01 -0.04 0.00 -0.00 -0.02 29 1 0.02 0.04 0.02 -0.04 0.04 -0.01 -0.03 -0.02 -0.02 30 1 0.04 -0.04 -0.05 -0.00 -0.01 0.02 -0.01 -0.01 0.02 22 23 24 A A A Frequencies -- 492.1049 530.9151 571.4778 Red. masses -- 2.1889 2.0749 2.5100 Frc consts -- 0.3123 0.3446 0.4830 IR Inten -- 19.9554 76.5025 9.2811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.07 -0.04 -0.06 -0.05 -0.04 -0.09 0.13 2 8 -0.05 0.03 0.04 -0.07 -0.00 0.07 -0.01 -0.13 -0.02 3 1 0.01 0.00 0.17 0.06 -0.02 0.27 0.07 -0.02 -0.19 4 1 0.61 -0.17 0.03 0.59 -0.01 -0.01 -0.48 -0.21 0.07 5 6 -0.00 -0.02 -0.05 -0.10 -0.00 0.04 -0.14 -0.04 -0.02 6 1 0.18 0.01 -0.11 -0.26 0.03 0.08 0.03 0.12 -0.11 7 1 -0.04 -0.06 -0.10 -0.16 0.03 0.08 -0.40 -0.12 -0.14 8 1 -0.11 -0.08 -0.13 0.05 0.11 0.09 -0.13 0.01 -0.10 9 6 0.01 0.06 0.05 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 10 7 0.09 0.05 0.00 -0.05 0.03 -0.11 0.11 0.06 -0.03 11 1 0.07 0.14 -0.08 -0.06 0.04 -0.15 0.08 0.17 -0.18 12 6 0.00 -0.01 -0.03 0.03 -0.03 -0.05 0.04 -0.04 -0.07 13 1 -0.09 0.03 0.02 0.09 -0.10 -0.07 -0.09 -0.00 0.01 14 1 -0.03 -0.05 -0.06 0.00 0.02 0.06 -0.01 -0.08 -0.10 15 1 0.02 -0.08 -0.10 0.05 -0.04 -0.02 0.05 -0.14 -0.17 16 8 -0.10 -0.03 0.00 0.14 0.03 0.06 0.00 0.15 0.03 17 1 -0.11 -0.09 -0.03 0.15 0.11 0.14 -0.00 0.17 0.06 18 6 0.02 -0.07 -0.06 -0.01 0.01 0.01 0.00 -0.00 -0.00 19 1 0.27 -0.17 -0.14 -0.07 0.04 0.02 0.01 -0.00 -0.00 20 1 0.02 -0.11 -0.10 -0.01 0.02 0.02 0.00 -0.00 -0.00 21 1 -0.23 -0.16 -0.15 0.04 0.03 0.03 0.00 -0.00 -0.00 22 8 0.13 0.01 0.03 -0.03 0.00 -0.01 -0.00 0.00 0.00 23 8 -0.13 0.03 -0.00 0.02 -0.01 -0.00 -0.01 -0.01 -0.01 24 1 -0.16 -0.03 -0.09 -0.27 0.01 -0.17 0.31 0.09 0.14 25 7 0.02 -0.01 0.01 0.07 0.01 0.01 0.07 0.04 0.00 26 1 0.13 0.05 -0.06 0.28 0.14 -0.12 -0.04 0.01 0.10 27 6 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.01 0.03 0.02 28 1 0.02 -0.03 -0.04 0.02 -0.03 -0.06 -0.02 0.00 0.02 29 1 -0.04 -0.02 -0.03 -0.07 -0.04 -0.05 0.03 0.00 0.02 30 1 -0.02 -0.01 0.03 -0.04 0.03 0.07 -0.02 0.07 0.01 25 26 27 A A A Frequencies -- 594.3913 619.7560 664.2319 Red. masses -- 4.0455 2.5158 1.2690 Frc consts -- 0.8421 0.5693 0.3299 IR Inten -- 55.9588 7.8943 70.2468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.21 -0.05 -0.00 -0.01 0.01 -0.00 0.03 -0.03 2 8 0.13 0.10 -0.02 0.04 0.02 -0.01 -0.05 -0.01 0.06 3 1 -0.15 -0.04 -0.06 0.02 0.02 0.02 -0.18 -0.00 -0.19 4 1 -0.00 0.15 -0.02 -0.04 0.07 -0.02 0.34 -0.23 0.09 5 6 -0.06 -0.03 0.02 -0.01 -0.01 0.00 0.01 0.01 -0.00 6 1 -0.03 -0.19 0.05 -0.00 0.00 -0.00 -0.03 -0.03 0.02 7 1 0.34 -0.03 0.03 -0.02 -0.01 -0.00 0.09 0.03 0.03 8 1 -0.30 -0.29 0.08 -0.01 -0.00 0.00 0.01 -0.01 0.02 9 6 0.02 0.03 -0.03 -0.03 -0.20 0.20 0.01 -0.01 0.01 10 7 0.06 -0.10 -0.04 0.01 -0.01 0.00 -0.03 0.01 -0.03 11 1 0.07 -0.13 -0.10 -0.01 0.06 -0.04 -0.00 -0.09 0.03 12 6 0.08 -0.13 -0.16 0.01 -0.00 -0.01 0.00 -0.01 -0.01 13 1 -0.02 -0.05 -0.12 0.00 -0.00 -0.00 0.03 -0.02 -0.02 14 1 0.06 -0.18 -0.23 0.01 -0.01 -0.01 -0.01 0.01 0.03 15 1 0.06 -0.15 -0.20 0.01 -0.01 -0.01 0.01 -0.00 0.01 16 8 -0.00 0.07 0.24 0.00 0.01 0.01 0.01 -0.03 0.01 17 1 -0.01 0.08 0.28 -0.01 0.08 -0.04 0.02 -0.03 0.01 18 6 0.01 0.00 -0.00 0.09 -0.04 0.04 0.03 -0.01 0.01 19 1 0.05 -0.03 0.04 -0.16 0.18 -0.23 0.02 0.01 -0.01 20 1 -0.10 -0.01 0.01 0.79 0.02 -0.02 0.08 -0.00 0.00 21 1 0.04 -0.04 0.04 -0.13 0.22 -0.19 0.02 0.01 -0.01 22 8 -0.01 0.00 0.01 -0.04 0.10 -0.05 -0.02 0.01 0.00 23 8 -0.01 -0.02 -0.00 -0.04 0.04 -0.11 -0.01 0.00 -0.02 24 1 -0.01 -0.09 0.04 -0.10 -0.03 -0.02 0.64 0.04 0.27 25 7 -0.11 -0.05 -0.00 -0.03 -0.02 0.02 0.02 0.04 -0.05 26 1 -0.18 -0.09 0.03 0.01 -0.04 -0.03 -0.35 -0.14 0.21 27 6 -0.00 -0.03 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 28 1 0.00 0.03 0.03 0.01 -0.00 -0.02 -0.07 0.02 0.09 29 1 0.03 0.03 0.02 -0.01 0.03 0.00 0.07 -0.09 0.01 30 1 0.05 -0.08 -0.06 0.01 -0.02 -0.02 -0.03 0.04 0.02 28 29 30 A A A Frequencies -- 674.2778 711.7702 839.8519 Red. masses -- 5.0364 2.3126 2.2155 Frc consts -- 1.3491 0.6903 0.9207 IR Inten -- 82.0966 376.4280 129.6926 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 -0.02 0.12 -0.05 0.01 0.07 -0.10 2 8 0.00 -0.01 -0.01 -0.13 -0.12 -0.02 -0.02 0.02 -0.02 3 1 0.07 0.01 0.06 -0.36 -0.43 0.02 -0.16 -0.11 -0.05 4 1 -0.09 0.05 -0.02 -0.31 0.04 -0.06 -0.00 0.08 -0.04 5 6 0.04 0.01 -0.00 0.07 0.06 -0.02 -0.15 -0.04 -0.03 6 1 0.04 0.03 -0.01 0.07 -0.07 0.02 -0.32 -0.15 0.05 7 1 -0.00 0.01 -0.00 0.33 0.08 0.01 -0.01 -0.00 0.04 8 1 0.06 0.04 -0.01 -0.04 -0.08 0.03 -0.17 -0.09 0.06 9 6 0.12 0.10 -0.11 -0.01 -0.00 0.02 -0.00 0.00 -0.00 10 7 -0.01 0.01 0.00 -0.02 -0.07 0.01 0.13 -0.05 0.11 11 1 0.01 -0.03 0.01 -0.01 -0.06 0.02 -0.06 0.66 -0.31 12 6 -0.01 0.01 0.01 0.01 -0.02 -0.02 -0.03 0.06 0.08 13 1 -0.00 0.00 0.01 0.02 0.00 -0.05 -0.18 0.16 0.17 14 1 -0.01 0.02 0.02 0.03 -0.02 -0.04 -0.05 -0.01 -0.01 15 1 -0.01 0.02 0.02 -0.01 0.03 0.01 -0.04 0.01 -0.01 16 8 -0.00 -0.00 -0.02 -0.04 -0.01 0.05 0.07 -0.07 -0.05 17 1 -0.02 0.05 0.06 -0.03 -0.04 0.04 0.10 -0.14 0.07 18 6 0.33 -0.03 0.04 0.00 -0.00 0.01 0.01 0.00 0.00 19 1 0.46 -0.15 0.18 0.00 0.01 -0.02 0.02 -0.01 0.01 20 1 -0.04 -0.05 0.08 0.07 -0.00 -0.01 -0.01 -0.00 0.00 21 1 0.52 -0.15 0.19 -0.04 0.01 -0.02 0.02 -0.01 0.01 22 8 -0.24 0.11 0.14 0.01 0.01 -0.01 -0.01 0.00 -0.00 23 8 -0.20 -0.14 -0.11 -0.01 0.02 -0.02 -0.01 -0.01 0.00 24 1 -0.17 -0.01 -0.08 -0.07 0.17 -0.05 0.10 0.03 0.06 25 7 0.01 -0.00 0.02 0.15 0.04 0.04 0.01 -0.00 0.00 26 1 0.10 0.02 -0.07 0.38 0.23 -0.08 0.02 0.04 0.02 27 6 0.00 0.00 0.00 0.02 0.03 0.02 0.00 -0.00 0.00 28 1 0.02 -0.02 -0.03 0.01 -0.07 -0.07 -0.00 -0.00 0.00 29 1 -0.03 0.02 -0.01 -0.07 0.03 -0.03 -0.00 0.01 0.00 30 1 -0.00 0.00 -0.00 -0.12 0.20 0.12 -0.01 0.02 0.01 31 32 33 A A A Frequencies -- 871.2555 885.4052 945.8830 Red. masses -- 1.2031 1.2656 6.0545 Frc consts -- 0.5381 0.5845 3.1916 IR Inten -- 29.4308 180.4729 6.5756 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 -0.03 -0.04 0.01 0.02 0.01 -0.00 2 8 -0.02 -0.05 -0.01 -0.01 -0.05 -0.01 -0.00 0.00 -0.00 3 1 -0.03 0.05 0.13 0.04 0.13 0.09 0.03 -0.02 0.03 4 1 0.15 0.61 -0.26 0.17 0.60 -0.25 -0.01 -0.02 0.00 5 6 -0.07 -0.03 0.01 0.09 0.02 0.01 -0.02 -0.01 0.00 6 1 -0.00 0.00 -0.02 0.15 0.11 -0.03 -0.02 0.00 -0.00 7 1 -0.09 -0.04 -0.01 -0.02 0.01 -0.01 -0.05 -0.01 -0.00 8 1 -0.13 -0.06 -0.03 0.15 0.10 -0.03 -0.02 -0.00 -0.01 9 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.28 0.06 -0.07 10 7 0.05 0.03 0.02 -0.02 -0.05 0.01 -0.00 0.01 0.00 11 1 0.20 -0.47 0.35 -0.16 0.46 -0.33 0.01 -0.04 0.11 12 6 0.00 0.01 0.02 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 13 1 -0.12 0.08 0.08 0.06 -0.03 -0.04 0.01 -0.01 -0.02 14 1 -0.02 -0.04 -0.04 0.02 0.02 0.01 0.01 -0.01 -0.01 15 1 -0.02 -0.03 -0.06 0.00 0.04 0.04 0.01 -0.01 -0.01 16 8 0.01 -0.00 -0.02 -0.04 0.04 0.03 0.02 0.01 0.01 17 1 0.00 0.06 -0.07 -0.05 -0.01 0.08 0.05 -0.04 -0.12 18 6 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.30 -0.06 0.05 19 1 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.38 -0.07 0.03 20 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.43 -0.04 0.06 21 1 -0.01 0.01 -0.00 0.02 -0.01 0.01 0.43 -0.02 0.09 22 8 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.06 -0.22 -0.21 23 8 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.06 0.23 0.21 24 1 0.04 -0.08 -0.02 0.14 -0.11 0.03 -0.01 -0.05 -0.02 25 7 0.01 0.02 -0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 26 1 -0.08 -0.04 0.04 -0.11 -0.03 0.08 0.03 0.12 0.07 27 6 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 28 1 -0.04 -0.00 0.04 -0.03 0.03 0.06 -0.00 0.04 0.04 29 1 0.01 -0.10 -0.04 0.03 -0.10 -0.02 0.03 -0.06 -0.01 30 1 -0.04 0.04 0.06 0.00 -0.03 0.03 0.02 -0.04 0.01 34 35 36 A A A Frequencies -- 1015.5640 1028.6478 1031.8919 Red. masses -- 1.0770 1.4089 1.4605 Frc consts -- 0.6544 0.8783 0.9163 IR Inten -- 75.3976 24.1717 13.6241 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.03 0.02 0.03 0.00 -0.01 -0.00 2 8 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 1 0.04 0.00 -0.12 0.01 0.01 0.00 0.01 0.03 -0.00 4 1 0.12 0.17 -0.07 -0.02 0.01 -0.00 0.00 0.01 -0.01 5 6 -0.00 -0.01 0.02 -0.05 0.07 0.11 0.01 -0.01 -0.01 6 1 0.08 0.05 -0.02 0.54 0.06 -0.07 -0.06 -0.01 0.01 7 1 -0.06 -0.03 -0.02 0.00 -0.15 -0.20 0.01 0.02 0.02 8 1 -0.02 0.00 -0.04 -0.53 -0.25 -0.13 0.06 0.03 0.02 9 6 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 10 7 -0.00 -0.00 0.00 -0.04 -0.01 -0.01 0.00 0.00 -0.00 11 1 -0.00 -0.01 0.02 -0.08 0.11 0.01 0.01 -0.04 0.01 12 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.17 -0.09 -0.14 -0.02 0.01 0.02 14 1 0.01 0.00 -0.00 0.06 0.05 0.03 -0.01 -0.01 -0.00 15 1 -0.00 0.01 0.01 -0.01 0.08 0.10 0.00 -0.01 -0.02 16 8 0.00 -0.00 -0.00 0.06 -0.02 -0.06 -0.01 0.01 0.00 17 1 -0.00 0.02 -0.02 0.10 -0.28 0.21 0.02 -0.13 0.11 18 6 0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 0.12 0.12 19 1 -0.01 -0.00 0.01 0.04 -0.01 0.00 0.64 -0.15 -0.07 20 1 -0.01 0.01 0.00 -0.02 -0.01 -0.01 0.01 -0.18 -0.16 21 1 0.03 -0.01 0.01 -0.03 -0.01 -0.00 -0.63 -0.08 -0.14 22 8 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.05 -0.02 -0.04 23 8 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.05 -0.04 -0.02 24 1 0.09 0.58 0.18 -0.01 -0.07 -0.02 -0.01 0.02 -0.00 25 7 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 1 0.06 -0.08 -0.16 -0.01 -0.00 0.01 -0.02 -0.04 -0.03 27 6 -0.02 -0.05 0.04 0.00 0.01 -0.00 0.00 -0.00 0.01 28 1 0.18 -0.12 -0.27 -0.02 0.01 0.03 0.01 -0.04 -0.03 29 1 -0.10 0.47 0.15 0.01 -0.04 -0.01 -0.02 0.03 0.00 30 1 0.10 -0.10 -0.32 -0.01 0.01 0.03 -0.01 0.02 -0.01 37 38 39 A A A Frequencies -- 1054.3450 1063.1658 1069.8932 Red. masses -- 1.1550 1.1674 1.9628 Frc consts -- 0.7565 0.7775 1.3238 IR Inten -- 146.0217 49.6432 11.5188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.02 -0.01 -0.02 0.00 -0.00 -0.01 0.01 2 8 -0.00 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 3 1 -0.01 -0.12 0.00 0.19 -0.23 0.01 -0.04 0.11 0.01 4 1 0.01 -0.02 0.01 0.03 0.05 -0.02 -0.01 -0.02 0.01 5 6 -0.00 -0.01 0.05 0.00 0.01 -0.01 -0.00 0.02 -0.00 6 1 0.17 0.11 -0.04 -0.04 -0.03 0.01 0.03 -0.03 0.00 7 1 -0.17 -0.08 -0.06 0.06 0.02 0.02 0.07 0.01 -0.01 8 1 -0.06 0.01 -0.09 0.02 -0.00 0.02 -0.05 -0.04 0.01 9 6 0.01 0.01 -0.02 0.01 0.02 -0.03 0.04 0.15 -0.15 10 7 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 11 1 -0.04 0.10 -0.04 0.04 -0.10 0.03 -0.01 0.03 -0.05 12 6 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.01 0.00 13 1 0.05 -0.02 -0.04 -0.04 0.03 0.03 -0.00 -0.00 0.01 14 1 0.01 0.02 0.02 -0.01 -0.01 -0.02 -0.01 0.00 0.01 15 1 -0.00 0.02 0.04 -0.01 -0.01 -0.02 0.00 -0.01 -0.00 16 8 0.02 -0.05 0.02 -0.00 0.01 -0.01 0.00 -0.00 -0.00 17 1 -0.06 0.62 -0.58 0.02 -0.23 0.23 -0.00 0.02 0.01 18 6 -0.01 0.02 0.03 -0.01 -0.02 0.02 -0.05 -0.11 0.11 19 1 0.09 -0.01 -0.03 -0.07 0.04 -0.06 -0.27 0.16 -0.31 20 1 0.03 -0.03 -0.03 0.14 -0.01 0.01 0.65 -0.03 0.04 21 1 -0.13 0.01 -0.04 -0.06 0.06 -0.04 -0.26 0.30 -0.18 22 8 -0.01 -0.02 0.02 0.00 0.01 0.00 -0.00 -0.02 0.03 23 8 0.01 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 0.03 24 1 0.06 -0.01 0.02 0.13 0.05 0.06 -0.06 0.04 0.00 25 7 0.00 -0.02 -0.01 0.01 -0.04 -0.02 -0.02 0.05 0.03 26 1 0.09 0.17 0.07 0.20 0.36 0.15 -0.08 -0.07 -0.03 27 6 -0.02 0.01 -0.01 -0.08 0.02 -0.02 0.04 -0.05 -0.02 28 1 -0.01 0.15 0.11 0.02 0.43 0.24 0.02 -0.18 -0.11 29 1 0.07 -0.02 0.03 0.19 0.04 0.12 -0.05 -0.03 -0.06 30 1 0.07 -0.11 -0.01 0.24 -0.38 -0.11 -0.06 0.07 -0.00 40 41 42 A A A Frequencies -- 1078.1000 1084.6451 1135.4460 Red. masses -- 2.7817 1.6952 1.7030 Frc consts -- 1.9049 1.1750 1.2936 IR Inten -- 9.9108 54.3629 43.9975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.03 -0.02 -0.11 0.06 -0.08 -0.02 -0.05 2 8 -0.02 -0.02 -0.00 0.00 -0.02 0.01 0.01 0.01 0.00 3 1 0.06 0.10 0.08 0.12 0.09 -0.01 -0.03 -0.04 -0.01 4 1 -0.03 -0.02 0.00 0.06 0.09 -0.03 -0.02 -0.11 0.05 5 6 -0.02 0.08 -0.04 -0.03 0.13 -0.06 0.05 0.01 0.07 6 1 -0.01 -0.19 0.04 -0.02 -0.29 0.06 0.33 0.16 -0.05 7 1 0.38 0.09 0.01 0.61 0.15 0.02 -0.09 -0.09 -0.09 8 1 -0.19 -0.17 0.11 -0.28 -0.26 0.18 -0.01 0.06 -0.13 9 6 -0.01 -0.04 0.04 -0.00 0.00 -0.00 -0.01 0.00 0.01 10 7 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.09 -0.09 11 1 0.01 -0.02 -0.06 -0.00 -0.00 -0.11 0.05 -0.26 -0.26 12 6 0.00 0.02 0.01 0.01 0.03 0.02 0.01 0.13 0.08 13 1 -0.04 0.01 0.05 -0.08 0.01 0.09 -0.36 0.16 0.38 14 1 -0.04 -0.01 0.01 -0.07 -0.02 0.01 -0.31 -0.06 0.08 15 1 0.02 -0.04 -0.04 0.04 -0.08 -0.07 0.10 -0.28 -0.30 16 8 0.01 -0.00 -0.00 0.02 0.00 -0.01 0.02 0.00 0.01 17 1 -0.01 0.17 -0.12 -0.03 0.30 -0.21 0.01 0.02 0.12 18 6 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 0.09 -0.05 0.08 0.02 -0.01 -0.00 0.00 -0.00 0.01 20 1 -0.17 0.00 -0.02 0.00 -0.01 -0.00 -0.01 0.00 0.00 21 1 0.03 -0.08 0.04 -0.01 -0.00 -0.00 0.02 -0.01 0.01 22 8 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 23 8 0.01 0.00 -0.01 0.00 0.00 0.01 -0.00 0.01 0.00 24 1 -0.03 0.18 0.13 0.01 -0.06 -0.05 -0.01 0.00 -0.00 25 7 -0.06 0.20 0.12 0.02 -0.08 -0.05 -0.00 0.00 0.00 26 1 -0.01 0.32 0.16 -0.02 -0.16 -0.07 -0.00 0.00 -0.00 27 6 0.05 -0.21 -0.15 -0.03 0.08 0.06 0.01 0.00 0.00 28 1 0.06 -0.04 0.01 -0.00 0.03 -0.02 -0.00 -0.03 -0.01 29 1 0.16 -0.24 -0.10 -0.06 0.14 0.07 -0.01 -0.01 -0.01 30 1 0.15 -0.35 -0.13 -0.01 0.07 -0.01 -0.02 0.04 0.01 43 44 45 A A A Frequencies -- 1153.6279 1204.9057 1320.1525 Red. masses -- 1.3420 2.5988 1.4623 Frc consts -- 1.0523 2.2229 1.5016 IR Inten -- 8.5820 5.8420 184.2733 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.01 -0.01 0.04 0.04 -0.03 -0.02 0.01 2 8 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.01 0.00 3 1 -0.00 0.00 0.00 -0.03 -0.03 -0.00 0.25 -0.11 -0.03 4 1 -0.01 0.03 -0.02 -0.00 0.06 -0.03 0.05 0.05 -0.02 5 6 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 6 1 -0.07 -0.02 0.01 -0.04 0.02 0.01 0.04 0.01 -0.01 7 1 -0.03 0.01 0.02 -0.04 0.01 0.02 0.06 0.01 0.01 8 1 0.00 -0.01 0.02 0.03 0.01 0.01 0.03 0.02 0.02 9 6 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 10 7 0.01 -0.04 0.07 -0.19 0.08 0.15 0.01 0.01 0.01 11 1 0.01 -0.02 0.08 -0.23 0.14 0.00 0.03 -0.03 0.04 12 6 -0.02 0.08 -0.12 0.22 -0.04 -0.07 -0.00 -0.01 -0.01 13 1 0.17 -0.39 -0.04 -0.27 0.12 0.25 0.01 -0.02 -0.01 14 1 -0.36 0.27 0.55 -0.09 -0.32 -0.26 0.00 0.02 0.03 15 1 0.38 -0.35 -0.02 0.20 -0.37 -0.51 -0.00 0.03 0.04 16 8 -0.01 0.01 0.00 0.03 -0.04 -0.06 0.01 -0.01 -0.01 17 1 0.01 -0.05 -0.02 0.06 -0.09 -0.06 -0.02 0.04 0.07 18 6 -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 0.01 -0.01 -0.00 20 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 21 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 22 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 24 1 -0.00 0.01 0.00 0.02 0.01 0.01 0.18 0.44 0.27 25 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.11 -0.09 -0.00 26 1 0.01 0.01 0.00 0.02 0.02 0.00 0.26 0.36 0.01 27 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.10 0.06 -0.02 28 1 0.00 0.02 0.00 -0.01 -0.00 0.01 -0.18 -0.26 0.03 29 1 0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.10 -0.30 -0.23 30 1 0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.09 0.23 0.23 46 47 48 A A A Frequencies -- 1358.1370 1368.1761 1370.1160 Red. masses -- 1.3598 1.7252 1.3459 Frc consts -- 1.4778 1.9027 1.4886 IR Inten -- 9.0502 102.3003 50.1543 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.00 0.17 0.03 0.03 -0.05 -0.01 -0.00 2 8 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 3 1 -0.12 0.19 -0.12 0.11 0.02 0.02 -0.08 0.05 -0.03 4 1 0.03 0.02 -0.01 0.03 0.04 -0.02 -0.00 -0.01 0.00 5 6 0.00 0.00 -0.00 0.03 0.02 -0.01 -0.01 -0.01 0.00 6 1 -0.08 -0.03 0.03 -0.33 -0.14 0.13 0.10 0.05 -0.05 7 1 -0.09 -0.01 -0.01 -0.36 -0.00 -0.03 0.12 0.00 0.02 8 1 -0.08 -0.07 -0.00 -0.29 -0.28 0.01 0.10 0.09 0.00 9 6 0.02 -0.00 -0.00 -0.03 0.02 0.01 -0.06 0.01 -0.01 10 7 -0.02 -0.02 -0.03 -0.05 -0.05 -0.07 0.02 0.01 0.02 11 1 -0.03 0.02 -0.05 -0.07 -0.02 -0.18 0.02 0.01 0.04 12 6 0.00 0.01 0.02 -0.00 0.04 0.05 -0.00 -0.01 -0.01 13 1 0.01 0.00 0.01 0.07 -0.04 0.02 -0.01 0.01 -0.01 14 1 -0.01 -0.03 -0.04 -0.04 -0.11 -0.14 0.02 0.03 0.03 15 1 -0.00 -0.03 -0.05 -0.02 -0.08 -0.14 0.01 0.02 0.04 16 8 -0.01 0.01 0.02 -0.04 0.04 0.05 0.02 -0.01 -0.01 17 1 0.01 -0.06 -0.08 0.06 -0.23 -0.28 -0.03 0.06 0.08 18 6 0.02 -0.00 0.01 -0.05 0.01 -0.01 -0.12 0.02 -0.02 19 1 -0.09 0.06 -0.02 0.19 -0.13 0.04 0.42 -0.28 0.08 20 1 -0.11 -0.02 0.01 0.24 0.04 -0.02 0.53 0.06 -0.07 21 1 -0.09 0.01 -0.06 0.20 -0.01 0.13 0.43 -0.05 0.28 22 8 -0.01 -0.01 -0.01 0.01 0.02 0.02 0.02 0.02 0.03 23 8 -0.01 0.01 0.01 0.02 -0.02 -0.02 0.02 -0.03 -0.02 24 1 -0.19 0.49 0.09 0.08 -0.06 0.02 -0.07 0.12 0.01 25 7 0.04 -0.05 0.07 -0.03 -0.01 -0.02 0.02 -0.01 0.02 26 1 -0.01 -0.45 -0.23 0.06 0.19 0.06 -0.03 -0.18 -0.08 27 6 -0.03 0.05 -0.10 0.02 0.00 0.03 -0.02 0.01 -0.03 28 1 -0.17 0.20 0.21 0.01 -0.11 -0.06 -0.04 0.08 0.06 29 1 0.21 -0.18 -0.05 -0.07 -0.03 -0.03 0.08 -0.02 0.01 30 1 0.03 -0.13 0.25 0.01 0.04 -0.05 0.01 -0.05 0.07 49 50 51 A A A Frequencies -- 1411.7077 1429.4044 1460.1807 Red. masses -- 2.3255 1.5444 1.5868 Frc consts -- 2.7306 1.8591 1.9934 IR Inten -- 166.5945 120.6760 271.2746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.22 0.11 0.01 -0.00 -0.03 0.00 0.01 2 8 0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 3 1 -0.01 -0.00 -0.01 0.03 0.03 -0.01 -0.02 0.01 -0.01 4 1 -0.02 0.08 -0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 5 6 0.01 -0.05 -0.06 -0.15 -0.06 0.01 0.02 0.01 -0.01 6 1 -0.03 0.24 -0.11 0.33 0.16 -0.19 0.02 -0.01 -0.00 7 1 -0.01 0.26 0.37 0.56 -0.03 0.07 -0.12 0.06 0.06 8 1 0.11 -0.06 0.18 0.29 0.38 -0.03 -0.02 -0.10 0.10 9 6 -0.01 -0.03 -0.03 -0.02 0.02 0.01 -0.16 0.04 0.02 10 7 0.00 -0.02 -0.04 -0.03 -0.02 -0.03 0.01 0.00 0.00 11 1 0.06 -0.25 -0.46 -0.05 0.02 -0.06 0.01 -0.03 -0.04 12 6 -0.08 0.04 0.03 0.00 0.02 0.02 0.01 -0.02 -0.02 13 1 0.26 -0.20 -0.15 0.04 -0.02 0.01 -0.12 0.06 0.05 14 1 0.11 -0.04 -0.23 -0.03 -0.06 -0.07 -0.01 0.06 0.12 15 1 0.06 -0.19 -0.05 -0.01 -0.04 -0.07 -0.01 0.10 0.10 16 8 0.09 -0.06 -0.07 -0.03 0.03 0.04 0.01 -0.00 -0.00 17 1 0.02 -0.11 -0.08 0.11 -0.26 -0.33 0.03 -0.05 -0.05 18 6 0.01 0.01 0.01 0.01 -0.01 -0.00 0.05 -0.06 -0.00 19 1 -0.02 0.03 -0.04 -0.00 -0.00 0.01 0.21 -0.11 -0.05 20 1 -0.03 -0.05 -0.04 -0.04 0.04 0.05 -0.29 0.33 0.39 21 1 -0.02 -0.02 0.00 -0.01 0.05 -0.04 -0.02 0.56 -0.30 22 8 -0.00 0.01 0.01 0.00 0.01 0.01 0.03 0.03 0.03 23 8 -0.00 0.01 0.01 0.01 -0.02 -0.01 0.05 -0.06 -0.05 24 1 -0.00 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.01 0.00 25 7 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.01 26 1 -0.00 -0.02 -0.00 0.02 0.04 0.01 -0.01 -0.04 -0.03 27 6 0.00 -0.01 -0.00 0.00 0.01 0.01 -0.01 0.02 0.00 28 1 0.00 0.02 0.02 -0.01 -0.05 -0.03 -0.00 -0.05 -0.07 29 1 0.01 0.05 0.02 -0.01 -0.05 -0.02 0.05 -0.09 -0.00 30 1 -0.03 0.02 0.04 0.03 -0.03 -0.02 0.06 -0.07 -0.01 52 53 54 A A A Frequencies -- 1464.6164 1466.7700 1474.2636 Red. masses -- 1.2700 1.1515 1.1742 Frc consts -- 1.6051 1.4596 1.5037 IR Inten -- 153.2107 29.6837 34.7093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.02 -0.02 -0.03 0.02 -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 1 0.01 -0.01 0.00 0.02 -0.01 0.01 0.08 0.05 0.01 4 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 0.01 -0.00 5 6 -0.00 -0.00 -0.01 0.01 0.01 0.03 -0.01 0.00 -0.01 6 1 0.02 0.04 -0.02 -0.18 -0.06 0.10 0.08 -0.05 -0.02 7 1 -0.01 0.04 0.06 0.14 -0.17 -0.23 -0.04 0.02 0.02 8 1 -0.00 -0.02 0.03 -0.01 0.15 -0.29 0.03 -0.02 0.11 9 6 0.11 0.01 0.02 -0.03 0.00 -0.00 -0.01 -0.00 -0.00 10 7 -0.00 0.00 0.00 0.01 0.02 0.02 -0.01 -0.01 -0.01 11 1 0.00 -0.02 -0.05 0.01 0.03 0.11 -0.01 -0.00 -0.02 12 6 -0.00 -0.00 -0.00 -0.04 0.05 0.06 0.01 -0.01 -0.01 13 1 -0.01 0.00 0.00 0.38 -0.21 -0.18 -0.10 0.08 0.04 14 1 0.00 0.00 0.01 0.12 -0.12 -0.37 0.02 0.05 0.09 15 1 -0.00 0.01 0.01 0.09 -0.32 -0.23 0.01 0.03 0.05 16 8 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.01 17 1 0.02 -0.01 -0.01 -0.07 0.15 0.16 0.02 -0.06 -0.07 18 6 -0.02 -0.01 -0.06 0.01 -0.02 -0.00 -0.00 -0.00 0.00 19 1 0.04 -0.26 0.61 0.08 -0.05 0.00 0.04 -0.01 -0.04 20 1 0.24 0.48 0.36 -0.07 0.12 0.13 -0.04 0.02 0.03 21 1 -0.28 -0.00 -0.17 -0.01 0.17 -0.09 0.02 0.07 -0.02 22 8 -0.04 -0.04 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 24 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 25 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 26 1 0.00 0.01 0.00 -0.00 0.00 0.01 0.01 0.04 0.05 27 6 0.00 -0.00 0.00 0.01 -0.02 -0.01 0.05 -0.09 -0.05 28 1 -0.00 0.01 0.01 -0.01 0.06 0.08 -0.10 0.31 0.48 29 1 -0.01 0.01 -0.00 -0.02 0.12 0.02 -0.21 0.54 0.02 30 1 -0.01 0.01 -0.00 -0.07 0.06 0.06 -0.30 0.31 0.17 55 56 57 A A A Frequencies -- 1484.7054 1487.7341 1490.6311 Red. masses -- 1.0878 1.3513 1.2467 Frc consts -- 1.4128 1.7621 1.6322 IR Inten -- 14.9983 120.0075 107.1303 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 0.03 -0.02 -0.01 0.01 -0.04 -0.03 2 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 1 -0.00 -0.02 -0.00 0.01 -0.01 -0.00 0.00 0.02 -0.01 4 1 0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.00 -0.03 0.01 5 6 -0.02 0.01 -0.03 0.01 -0.03 -0.00 0.02 -0.03 -0.00 6 1 0.35 -0.12 -0.10 -0.10 0.40 -0.09 -0.14 0.52 -0.10 7 1 -0.23 0.12 0.14 0.12 0.17 0.27 0.13 0.22 0.35 8 1 0.11 -0.13 0.44 -0.18 -0.11 -0.16 -0.27 -0.17 -0.21 9 6 0.01 -0.00 0.00 0.12 -0.04 0.02 -0.09 0.03 -0.01 10 7 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.01 11 1 -0.02 0.10 0.19 -0.01 0.06 0.08 -0.02 0.11 0.17 12 6 -0.00 0.05 0.01 0.02 0.00 0.00 0.02 0.01 0.00 13 1 0.03 -0.41 0.21 0.02 -0.02 0.01 0.03 -0.13 0.07 14 1 -0.02 -0.21 -0.38 -0.11 -0.06 0.03 -0.13 -0.11 -0.06 15 1 0.15 -0.02 0.19 -0.07 0.07 -0.04 -0.03 0.08 0.02 16 8 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 17 1 -0.04 0.10 0.12 -0.03 0.08 0.08 -0.04 0.09 0.10 18 6 -0.01 -0.00 0.00 -0.06 -0.02 0.02 0.04 0.01 -0.01 19 1 0.02 -0.00 -0.04 0.31 -0.07 -0.38 -0.19 0.05 0.23 20 1 -0.02 -0.00 0.00 -0.18 0.03 0.06 0.10 -0.02 -0.03 21 1 0.02 0.04 -0.00 0.26 0.44 -0.02 -0.16 -0.27 0.01 22 8 0.00 -0.00 -0.00 -0.03 -0.02 -0.03 0.03 0.02 0.02 23 8 -0.00 0.00 0.00 -0.03 0.04 0.03 0.03 -0.03 -0.02 24 1 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 25 7 -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 0.01 0.01 0.01 -0.01 -0.01 0.00 27 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 28 1 0.03 0.01 -0.03 0.00 0.02 0.02 -0.02 0.05 0.08 29 1 0.03 -0.02 0.01 -0.04 -0.02 -0.02 -0.06 0.05 -0.02 30 1 -0.01 0.01 -0.00 0.01 0.01 -0.06 -0.02 0.03 -0.01 58 59 60 A A A Frequencies -- 1500.7222 1505.3608 1512.0078 Red. masses -- 1.0725 1.0520 1.0409 Frc consts -- 1.4232 1.4046 1.4021 IR Inten -- 2.8207 64.4953 27.9713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 0.01 -0.01 -0.01 0.01 -0.01 -0.01 2 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 1 -0.00 0.02 0.00 0.03 0.05 0.01 0.05 -0.05 0.02 4 1 0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 5 6 0.01 0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 1 -0.24 -0.02 0.09 0.04 0.05 -0.03 -0.03 0.09 -0.01 7 1 0.14 -0.14 -0.19 -0.01 0.05 0.07 0.03 0.03 0.05 8 1 -0.03 0.14 -0.31 -0.02 -0.04 0.04 -0.06 -0.03 -0.05 9 6 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 10 7 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 11 1 0.02 -0.07 -0.14 -0.01 0.01 0.02 -0.01 -0.00 -0.01 12 6 0.01 0.01 -0.04 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 13 1 -0.23 -0.36 0.35 0.03 0.12 -0.08 -0.11 0.03 0.07 14 1 -0.11 -0.14 -0.16 0.05 0.06 0.05 0.19 0.08 -0.05 15 1 0.11 0.25 0.45 -0.01 -0.07 -0.10 0.16 -0.10 0.12 16 8 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 17 1 0.03 -0.08 -0.10 -0.01 0.01 0.01 0.01 -0.02 -0.03 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 19 1 0.02 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.02 20 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 21 1 0.01 0.02 -0.00 -0.01 -0.00 -0.00 0.02 0.00 0.01 22 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 23 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 1 0.00 0.02 0.01 0.03 0.04 0.04 0.04 -0.10 -0.02 25 7 -0.00 -0.01 0.00 -0.03 -0.02 -0.00 -0.01 0.01 -0.02 26 1 0.01 0.01 0.00 0.05 0.07 0.01 -0.01 0.06 0.01 27 6 -0.01 -0.01 -0.00 -0.03 -0.03 -0.01 -0.01 0.01 -0.03 28 1 0.12 0.10 -0.05 0.44 0.25 -0.32 -0.19 -0.38 -0.14 29 1 0.09 -0.03 0.04 0.50 -0.12 0.22 0.26 0.37 0.22 30 1 -0.10 0.11 0.01 -0.32 0.34 0.17 0.06 -0.26 0.56 61 62 63 A A A Frequencies -- 1526.9601 1561.6264 1622.0936 Red. masses -- 1.0733 1.8269 1.1187 Frc consts -- 1.4744 2.6250 1.7342 IR Inten -- 18.2395 75.0869 66.8162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 0.11 0.07 0.10 0.02 -0.01 -0.03 2 8 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 -0.00 3 1 0.01 -0.01 -0.02 -0.12 0.16 -0.02 -0.48 0.66 0.09 4 1 0.01 -0.01 0.00 -0.00 0.02 -0.00 -0.05 -0.05 0.02 5 6 0.01 -0.00 0.01 -0.04 -0.02 -0.01 -0.00 -0.00 0.00 6 1 -0.02 0.12 -0.02 -0.07 -0.08 0.01 0.04 0.02 -0.02 7 1 0.01 0.05 0.08 0.08 -0.06 -0.06 -0.01 0.01 0.02 8 1 -0.09 -0.06 -0.06 0.08 0.11 -0.03 -0.01 -0.01 0.02 9 6 0.01 0.02 0.02 -0.03 -0.10 -0.10 0.00 0.02 0.02 10 7 -0.01 0.01 0.01 -0.04 -0.06 -0.10 -0.00 0.03 0.04 11 1 -0.01 -0.03 -0.05 -0.08 0.23 0.29 0.04 -0.18 -0.25 12 6 -0.05 -0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.01 -0.00 13 1 -0.21 0.15 0.07 -0.24 0.18 0.14 0.03 -0.03 -0.02 14 1 0.56 0.26 -0.12 0.12 0.11 0.09 0.00 -0.01 -0.02 15 1 0.40 -0.35 0.23 0.13 -0.06 0.07 -0.02 0.01 0.02 16 8 -0.01 0.01 0.01 -0.01 -0.03 -0.03 -0.01 -0.00 -0.00 17 1 0.04 -0.05 -0.07 -0.28 0.40 0.49 -0.02 0.06 0.11 18 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 19 1 -0.01 0.01 -0.02 0.06 -0.05 0.07 -0.01 0.01 -0.01 20 1 0.00 -0.02 -0.02 -0.00 0.07 0.06 -0.00 -0.01 -0.01 21 1 0.02 -0.01 0.02 -0.09 0.04 -0.07 0.01 -0.00 0.01 22 8 -0.00 -0.01 -0.01 0.03 0.03 0.04 -0.00 -0.01 -0.01 23 8 0.00 -0.00 -0.00 -0.01 0.03 0.02 0.00 -0.01 -0.01 24 1 -0.02 0.03 0.01 0.01 -0.02 -0.00 -0.00 0.09 -0.01 25 7 0.00 -0.00 0.01 0.00 -0.01 -0.01 0.02 -0.05 -0.02 26 1 -0.01 -0.03 -0.01 0.07 0.09 0.05 0.12 0.34 0.22 27 6 0.00 0.00 0.02 -0.00 0.00 0.01 -0.01 -0.00 0.01 28 1 0.05 0.11 0.05 -0.00 -0.03 -0.02 -0.03 -0.04 -0.00 29 1 -0.13 -0.17 -0.11 -0.02 -0.02 -0.00 -0.02 0.04 0.02 30 1 0.01 0.07 -0.24 0.02 -0.02 -0.03 0.03 -0.06 -0.01 64 65 66 A A A Frequencies -- 1652.8021 1674.0497 1695.4225 Red. masses -- 2.7229 1.4938 1.1163 Frc consts -- 4.3825 2.4665 1.8905 IR Inten -- 781.4907 225.8692 100.2733 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 0.07 -0.11 0.02 0.07 0.00 0.01 0.02 2 8 -0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 3 1 0.16 -0.06 -0.11 -0.19 0.30 0.09 0.11 -0.14 -0.06 4 1 0.03 0.06 -0.02 -0.04 -0.01 0.01 0.01 0.02 -0.01 5 6 -0.02 -0.01 -0.01 0.03 0.00 -0.01 -0.00 -0.00 -0.00 6 1 -0.04 -0.04 0.00 -0.07 -0.03 0.04 -0.02 -0.01 0.01 7 1 0.03 -0.03 -0.02 -0.00 -0.01 -0.03 0.01 -0.00 -0.01 8 1 0.06 0.06 0.00 0.03 0.01 -0.02 0.01 0.01 -0.00 9 6 0.01 0.22 0.21 0.03 0.07 0.07 0.01 0.04 0.04 10 7 -0.02 -0.01 -0.02 0.02 -0.05 -0.08 -0.00 -0.01 -0.02 11 1 -0.04 -0.09 -0.21 -0.07 0.38 0.67 -0.03 0.07 0.05 12 6 0.00 -0.01 -0.01 0.01 0.02 0.01 0.00 0.00 0.00 13 1 -0.04 0.02 0.02 -0.01 0.04 0.03 -0.01 0.01 0.01 14 1 -0.02 0.01 0.05 0.01 0.01 -0.00 -0.00 0.00 0.01 15 1 -0.02 0.05 0.03 0.05 -0.07 -0.05 0.00 0.00 -0.00 16 8 -0.02 -0.04 -0.04 0.03 -0.00 -0.00 0.00 -0.01 -0.01 17 1 -0.09 0.48 0.51 0.15 -0.23 -0.27 0.01 0.04 0.04 18 6 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 -0.13 0.08 -0.06 -0.04 0.02 -0.02 -0.02 0.01 -0.01 20 1 -0.01 -0.07 -0.06 0.00 -0.02 -0.02 -0.00 -0.01 -0.01 21 1 0.13 -0.05 0.08 0.04 -0.01 0.03 0.03 -0.01 0.02 22 8 -0.04 -0.08 -0.09 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 23 8 0.04 -0.07 -0.06 0.01 -0.02 -0.02 0.01 -0.01 -0.01 24 1 0.14 -0.15 0.06 0.09 -0.02 0.04 -0.43 0.34 -0.16 25 7 -0.02 0.01 0.03 0.00 -0.02 -0.00 0.04 -0.02 -0.03 26 1 0.12 -0.09 -0.31 0.13 0.12 -0.04 -0.45 0.09 0.63 27 6 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.02 0.01 0.01 28 1 0.00 0.06 0.05 -0.01 0.00 0.01 0.02 -0.05 -0.05 29 1 0.01 0.01 -0.01 -0.01 0.01 0.01 0.02 -0.03 -0.00 30 1 -0.03 0.03 0.01 0.01 -0.02 -0.01 -0.00 0.04 0.02 67 68 69 A A A Frequencies -- 1779.8113 2698.0393 3028.5076 Red. masses -- 1.0477 1.1025 1.0414 Frc consts -- 1.9554 4.7287 5.6275 IR Inten -- 64.9983 2747.3765 47.2407 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.00 0.01 0.01 0.00 0.00 0.00 2 8 0.01 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 1 -0.02 -0.11 0.91 0.03 0.02 0.01 -0.00 -0.00 -0.00 4 1 -0.16 -0.11 0.04 -0.00 0.01 -0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 1 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 7 1 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 8 1 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 9 6 -0.00 0.01 0.01 -0.00 -0.02 -0.02 -0.00 0.00 0.00 10 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 11 1 -0.01 0.01 -0.04 -0.04 -0.02 -0.00 0.02 0.01 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.04 -0.00 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.21 0.11 0.25 14 1 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.36 0.64 -0.39 15 1 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.29 -0.25 0.19 16 8 -0.00 -0.00 -0.00 -0.07 -0.02 -0.01 0.00 -0.00 -0.00 17 1 -0.01 0.03 0.04 0.96 0.24 0.12 -0.01 -0.00 0.00 18 6 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 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 20 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 21 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 22 8 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 23 8 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 24 1 0.15 0.20 0.10 0.00 -0.00 0.00 -0.00 0.00 0.00 25 7 0.00 -0.00 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 26 1 -0.13 -0.16 -0.02 -0.02 0.02 -0.03 -0.01 0.01 -0.01 27 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 28 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 29 1 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 30 1 0.01 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 70 71 72 A A A Frequencies -- 3057.6025 3067.0084 3069.8591 Red. masses -- 1.0371 1.0338 1.0407 Frc consts -- 5.7128 5.7294 5.7782 IR Inten -- 10.4039 58.5533 7.0869 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 1 0.00 0.00 0.00 0.01 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 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.04 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.11 0.43 7 1 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.64 -0.45 8 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.26 -0.28 -0.15 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 7 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 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 15 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.01 16 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 6 -0.04 0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 0.21 0.43 0.14 0.00 0.01 0.00 -0.00 -0.00 -0.00 20 1 0.07 -0.48 0.53 0.00 -0.01 0.01 -0.00 0.00 -0.00 21 1 0.20 -0.17 -0.41 0.00 -0.00 -0.01 -0.00 0.00 0.00 22 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 23 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 24 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 25 7 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 26 1 -0.01 0.01 -0.01 0.07 -0.05 0.05 -0.00 0.00 -0.00 27 6 -0.00 0.00 0.00 0.01 -0.04 -0.02 -0.00 0.00 0.00 28 1 0.01 -0.01 0.01 -0.38 0.27 -0.31 0.00 -0.00 0.00 29 1 0.00 0.00 -0.01 -0.21 -0.14 0.44 0.00 0.00 -0.00 30 1 -0.01 -0.01 -0.00 0.51 0.37 0.11 -0.01 -0.00 -0.00 73 74 75 A A A Frequencies -- 3101.1565 3134.2149 3147.0557 Red. masses -- 1.0980 1.0977 1.1016 Frc consts -- 6.2213 6.3532 6.4281 IR Inten -- 44.8749 16.8624 15.8851 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 1 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 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.03 7 1 0.00 0.04 -0.03 0.00 0.00 -0.00 0.00 0.05 -0.03 8 1 -0.02 0.02 0.01 0.00 -0.00 -0.00 -0.04 0.05 0.03 9 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 12 6 -0.02 -0.06 0.06 0.00 0.00 0.00 -0.07 -0.03 -0.05 13 1 -0.15 -0.10 -0.16 -0.00 -0.00 -0.00 0.54 0.31 0.64 14 1 -0.23 0.38 -0.23 -0.00 0.00 -0.00 0.06 -0.14 0.07 15 1 0.58 0.47 -0.35 -0.00 -0.00 0.00 0.24 0.20 -0.16 16 8 -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 6 0.00 0.00 0.00 0.03 0.06 -0.06 -0.00 -0.00 -0.00 19 1 -0.00 -0.00 -0.00 -0.23 -0.46 -0.17 0.00 0.00 0.00 20 1 -0.00 0.00 -0.00 0.08 -0.46 0.50 -0.00 0.00 -0.00 21 1 -0.00 0.00 -0.00 -0.20 0.19 0.39 0.00 -0.00 -0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 25 7 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 0.02 -0.01 0.01 0.04 -0.03 0.03 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 28 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.04 -0.05 29 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.03 -0.02 0.06 30 1 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.11 -0.08 -0.02 76 77 78 A A A Frequencies -- 3148.9263 3155.2981 3159.8812 Red. masses -- 1.1048 1.0974 1.1037 Frc consts -- 6.4544 6.4371 6.4927 IR Inten -- 105.2861 8.0770 131.6649 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 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 4 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 -0.04 0.05 -0.07 -0.00 0.00 -0.00 6 1 -0.01 -0.01 -0.03 0.19 0.18 0.64 0.01 0.01 0.03 7 1 0.00 0.02 -0.02 -0.01 -0.48 0.33 -0.00 -0.02 0.02 8 1 -0.02 0.02 0.01 0.25 -0.26 -0.16 0.01 -0.01 -0.01 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 0.03 0.01 -0.00 -0.01 -0.00 -0.00 0.04 0.01 -0.00 12 6 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 13 1 0.10 0.06 0.12 0.05 0.03 0.06 -0.01 -0.01 -0.02 14 1 0.01 -0.03 0.02 0.00 -0.01 0.00 -0.00 0.01 -0.00 15 1 0.04 0.04 -0.03 0.04 0.04 -0.03 0.00 0.00 -0.00 16 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.04 -0.01 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 0.02 -0.01 -0.03 22 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 8 -0.00 0.00 0.00 0.00 -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 0.01 0.01 25 7 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 26 1 -0.16 0.13 -0.14 0.03 -0.02 0.02 -0.19 0.15 -0.16 27 6 -0.09 -0.02 -0.02 -0.00 -0.00 0.00 0.01 0.04 -0.08 28 1 0.36 -0.28 0.31 0.01 -0.01 0.01 0.33 -0.22 0.26 29 1 0.09 0.07 -0.23 0.02 0.01 -0.03 -0.34 -0.21 0.70 30 1 0.57 0.42 0.12 0.03 0.02 0.01 -0.14 -0.09 -0.04 79 80 81 A A A Frequencies -- 3164.8231 3171.3137 3188.0824 Red. masses -- 1.1055 1.0792 1.1038 Frc consts -- 6.5240 6.3947 6.6100 IR Inten -- 40.8692 583.3153 10.5771 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 1 -0.00 -0.00 -0.00 -0.03 -0.02 -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 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.06 -0.06 6 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 0.16 0.13 0.51 7 1 0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 0.07 -0.07 8 1 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.53 0.56 0.30 9 6 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 10 7 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 11 1 -0.01 -0.00 -0.00 -0.12 -0.03 0.00 0.00 0.00 0.00 12 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 14 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 15 1 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.03 0.02 16 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 0.03 0.01 0.01 -0.01 -0.00 0.00 18 6 0.00 -0.07 -0.07 -0.00 0.01 0.01 0.00 -0.00 -0.00 19 1 0.29 0.57 0.19 -0.03 -0.07 -0.02 0.00 0.00 0.00 20 1 0.00 -0.03 0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 21 1 -0.31 0.26 0.60 0.05 -0.04 -0.09 -0.00 0.00 0.00 22 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 1 0.00 0.00 -0.01 0.04 0.01 -0.08 0.00 0.00 -0.00 25 7 -0.01 0.00 -0.00 -0.04 0.04 -0.03 -0.00 0.00 -0.00 26 1 0.07 -0.05 0.06 0.58 -0.47 0.49 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.00 0.00 -0.00 28 1 0.06 -0.05 0.05 0.24 -0.19 0.19 0.00 -0.00 0.00 29 1 -0.03 -0.02 0.05 -0.05 -0.03 0.10 -0.00 -0.00 0.00 30 1 0.01 0.01 0.00 0.06 0.04 0.01 -0.00 -0.00 -0.00 82 83 84 A A A Frequencies -- 3370.2970 3575.9403 3905.0400 Red. masses -- 1.0820 1.0760 1.0664 Frc consts -- 7.2413 8.1065 9.5816 IR Inten -- 961.3619 32.9672 43.4229 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 -0.01 -0.02 -0.06 3 1 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 4 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.12 0.33 0.94 5 6 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 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 7 -0.07 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 1 0.95 0.25 -0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 0.02 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 1 0.06 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 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 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 24 1 0.01 0.00 -0.02 -0.44 -0.22 0.86 -0.00 -0.00 0.00 25 7 -0.01 0.00 -0.00 0.03 0.02 -0.06 0.00 0.00 0.00 26 1 0.08 -0.07 0.08 0.06 -0.03 0.03 -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 -0.01 -0.00 0.02 -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 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 7 and mass 14.00307 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 -- 1884.180503027.464463809.47654 X 0.99997 0.00380 -0.00667 Y -0.00388 0.99992 -0.01240 Z 0.00662 0.01242 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04597 0.02861 0.02274 Rotational constants (GHZ): 0.95784 0.59612 0.47375 1 imaginary frequencies ignored. Zero-point vibrational energy 674817.6 (Joules/Mol) 161.28528 (Kcal/Mol) Warning -- explicit consideration of 25 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 36.61 59.97 65.38 87.66 115.32 (Kelvin) 158.20 160.66 167.86 196.31 216.03 238.34 292.00 307.52 331.00 357.26 418.88 455.64 477.61 556.90 679.91 708.03 763.87 822.23 855.20 891.69 955.68 970.14 1024.08 1208.36 1253.54 1273.90 1360.91 1461.17 1479.99 1484.66 1516.97 1529.66 1539.34 1551.15 1560.56 1633.65 1659.81 1733.59 1899.41 1954.06 1968.50 1971.29 2031.13 2056.59 2100.87 2107.26 2110.35 2121.14 2136.16 2140.52 2144.69 2159.20 2165.88 2175.44 2196.96 2246.83 2333.83 2378.01 2408.58 2439.33 2560.75 3881.88 4357.35 4399.21 4412.74 4416.84 4461.87 4509.44 4527.91 4530.60 4539.77 4546.36 4553.47 4562.81 4586.94 4849.11 5144.98 5618.48 Zero-point correction= 0.257024 (Hartree/Particle) Thermal correction to Energy= 0.273896 Thermal correction to Enthalpy= 0.274840 Thermal correction to Gibbs Free Energy= 0.211137 Sum of electronic and zero-point Energies= -649.646031 Sum of electronic and thermal Energies= -649.629159 Sum of electronic and thermal Enthalpies= -649.628215 Sum of electronic and thermal Free Energies= -649.691918 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 171.873 57.667 134.074 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.505 Rotational 0.889 2.981 31.453 Vibrational 170.095 51.706 61.117 Vibration 1 0.593 1.985 6.156 Vibration 2 0.594 1.981 5.177 Vibration 3 0.595 1.979 5.006 Vibration 4 0.597 1.973 4.427 Vibration 5 0.600 1.963 3.887 Vibration 6 0.606 1.941 3.270 Vibration 7 0.607 1.940 3.240 Vibration 8 0.608 1.936 3.155 Vibration 9 0.614 1.917 2.853 Vibration 10 0.618 1.902 2.670 Vibration 11 0.624 1.885 2.484 Vibration 12 0.639 1.836 2.106 Vibration 13 0.644 1.820 2.012 Vibration 14 0.652 1.795 1.879 Vibration 15 0.662 1.766 1.743 Vibration 16 0.687 1.690 1.467 Vibration 17 0.704 1.642 1.327 Vibration 18 0.714 1.612 1.251 Vibration 19 0.755 1.498 1.011 Vibration 20 0.829 1.311 0.730 Vibration 21 0.848 1.268 0.678 Vibration 22 0.886 1.182 0.585 Vibration 23 0.928 1.093 0.501 Vibration 24 0.952 1.044 0.459 Vibration 25 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.764956D-97 -97.116363 -223.618690 Total V=0 0.127812D+22 21.106572 48.599677 Vib (Bot) 0.474508-111 -111.323757 -256.332422 Vib (Bot) 1 0.813957D+01 0.910601 2.096737 Vib (Bot) 2 0.496307D+01 0.695751 1.602025 Vib (Bot) 3 0.455091D+01 0.658098 1.515327 Vib (Bot) 4 0.338915D+01 0.530091 1.220580 Vib (Bot) 5 0.256946D+01 0.409841 0.943695 Vib (Bot) 6 0.186273D+01 0.270150 0.622042 Vib (Bot) 7 0.183348D+01 0.263277 0.606218 Vib (Bot) 8 0.175289D+01 0.243754 0.561264 Vib (Bot) 9 0.149165D+01 0.173666 0.399880 Vib (Bot) 10 0.135038D+01 0.130457 0.300387 Vib (Bot) 11 0.121824D+01 0.085732 0.197405 Vib (Bot) 12 0.981350D+00 -0.008176 -0.018826 Vib (Bot) 13 0.927859D+00 -0.032518 -0.074876 Vib (Bot) 14 0.856120D+00 -0.067465 -0.155345 Vib (Bot) 15 0.786621D+00 -0.104234 -0.240008 Vib (Bot) 16 0.656448D+00 -0.182800 -0.420912 Vib (Bot) 17 0.594768D+00 -0.225652 -0.519583 Vib (Bot) 18 0.562181D+00 -0.250124 -0.575931 Vib (Bot) 19 0.464795D+00 -0.332739 -0.766159 Vib (Bot) 20 0.356166D+00 -0.448347 -1.032357 Vib (Bot) 21 0.336312D+00 -0.473257 -1.089715 Vib (Bot) 22 0.300975D+00 -0.521469 -1.200727 Vib (Bot) 23 0.268917D+00 -0.570381 -1.313351 Vib (Bot) 24 0.252662D+00 -0.597460 -1.375702 Vib (Bot) 25 0.236025D+00 -0.627041 -1.443816 Vib (V=0) 0.792827D+07 6.899178 15.885945 Vib (V=0) 1 0.865491D+01 0.937263 2.158127 Vib (V=0) 2 0.548820D+01 0.739430 1.702600 Vib (V=0) 3 0.507830D+01 0.705718 1.624976 Vib (V=0) 4 0.392584D+01 0.593932 1.367579 Vib (V=0) 5 0.311765D+01 0.493828 1.137081 Vib (V=0) 6 0.242867D+01 0.385368 0.887343 Vib (V=0) 7 0.240044D+01 0.380290 0.875651 Vib (V=0) 8 0.232280D+01 0.366012 0.842775 Vib (V=0) 9 0.207322D+01 0.316644 0.729101 Vib (V=0) 10 0.193998D+01 0.287796 0.662676 Vib (V=0) 11 0.181685D+01 0.259320 0.597106 Vib (V=0) 12 0.160138D+01 0.204496 0.470869 Vib (V=0) 13 0.155400D+01 0.191452 0.440834 Vib (V=0) 14 0.149143D+01 0.173604 0.399738 Vib (V=0) 15 0.143208D+01 0.155967 0.359128 Vib (V=0) 16 0.132518D+01 0.122275 0.281549 Vib (V=0) 17 0.127701D+01 0.106195 0.244524 Vib (V=0) 18 0.125236D+01 0.097730 0.225031 Vib (V=0) 19 0.118267D+01 0.072863 0.167772 Vib (V=0) 20 0.111388D+01 0.046840 0.107854 Vib (V=0) 21 0.110258D+01 0.042411 0.097655 Vib (V=0) 22 0.108360D+01 0.034868 0.080287 Vib (V=0) 23 0.106773D+01 0.028461 0.065534 Vib (V=0) 24 0.106021D+01 0.025393 0.058469 Vib (V=0) 25 0.105291D+01 0.022391 0.051556 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.966082D+08 7.985014 18.386175 Rotational 0.166870D+07 6.222379 14.327557 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000132 0.000000006 -0.000001140 2 8 0.000001014 0.000000173 -0.000001366 3 1 0.000000403 0.000000211 -0.000000296 4 1 0.000000608 0.000000111 -0.000000527 5 6 0.000000081 0.000000039 -0.000002321 6 1 0.000000334 0.000000064 -0.000001077 7 1 -0.000000196 -0.000000018 -0.000001026 8 1 -0.000000050 0.000000008 -0.000001086 9 6 -0.000000284 -0.000000153 0.000001853 10 7 -0.000000832 -0.000000198 -0.000000773 11 1 -0.000000327 -0.000000128 0.000000069 12 6 -0.000001343 -0.000000219 -0.000001166 13 1 -0.000000791 -0.000000132 -0.000000273 14 1 -0.000000385 -0.000000066 -0.000000593 15 1 -0.000000730 -0.000000132 -0.000000785 16 8 0.000000760 0.000000113 -0.000000853 17 1 0.000000187 0.000000079 0.000000004 18 6 0.000002396 -0.000001329 0.000003904 19 1 -0.000001610 -0.000003124 0.000000104 20 1 -0.000000395 0.000002878 -0.000002200 21 1 -0.000001033 0.000001504 0.000004410 22 8 0.000000634 0.000000233 0.000001329 23 8 -0.000000575 -0.000000163 0.000001496 24 1 0.000000539 0.000000068 0.000000416 25 7 0.000000743 0.000000160 0.000000613 26 1 0.000000142 0.000000014 0.000000344 27 6 0.000000278 -0.000000019 0.000000444 28 1 0.000000353 0.000000020 0.000000024 29 1 -0.000000133 -0.000000010 -0.000000009 30 1 0.000000080 0.000000011 0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004410 RMS 0.000001077 ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.232648D+01 0.591331D+01 0.197247D+02 x -0.967648D+00 -0.245952D+01 -0.820406D+01 y 0.208857D+01 0.530862D+01 0.177076D+02 z -0.337664D+00 -0.858256D+00 -0.286283D+01 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 0.119115D+03 0.176510D+02 0.196394D+02 aniso 0.192330D+02 0.285004D+01 0.317110D+01 xx 0.129682D+03 0.192168D+02 0.213816D+02 yx 0.978477D+00 0.144995D+00 0.161329D+00 yy 0.117568D+03 0.174218D+02 0.193844D+02 zx 0.255469D+01 0.378565D+00 0.421211D+00 zy 0.425589D+01 0.630658D+00 0.701702D+00 zz 0.110095D+03 0.163143D+02 0.181521D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -2.84837754 1.60418386 -0.20165237 8 -1.42870651 2.71459288 2.81869576 1 0.67965261 1.61925953 3.04361637 1 -1.15195918 4.48558146 2.53775201 6 -5.45492004 2.65993462 0.20661916 1 -5.36494743 4.71517412 0.17403935 1 -6.66108521 2.02258511 -1.34516892 1 -6.25439217 2.04233845 1.99607589 6 3.31026621 -1.31383223 -2.95123817 7 -2.55493114 -0.94551711 -0.09055385 1 -0.78550071 -1.59215382 -0.53421532 6 -3.87287027 -2.42521223 1.80411996 1 -3.14980804 -4.35232488 1.72834456 1 -3.58460879 -1.67693196 3.71414006 1 -5.90065900 -2.49635671 1.42350277 8 -1.53369163 2.84144039 -1.90916039 1 0.09080411 1.94403995 -2.43944479 6 5.26316004 -2.50597493 -4.68094970 1 6.48574603 -3.78589849 -3.62704230 1 4.26824817 -3.61106494 -6.11722033 1 6.37239835 -1.05905772 -5.63886791 8 2.51665948 0.84682342 -3.51802115 8 2.57157346 -2.58641991 -1.07241153 1 4.14984873 1.48723998 3.36662400 7 2.60481798 0.35288412 3.29993175 1 2.75828425 -0.77248770 1.70102401 6 2.41608037 -1.21947555 5.58382946 1 2.15958536 -0.01559287 7.23555428 1 0.76925499 -2.44300681 5.40116242 1 4.09289457 -2.39116790 5.83923160 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.232648D+01 0.591331D+01 0.197247D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.232648D+01 0.591331D+01 0.197247D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.119115D+03 0.176510D+02 0.196394D+02 aniso 0.192330D+02 0.285004D+01 0.317110D+01 xx 0.122588D+03 0.181657D+02 0.202121D+02 yx -0.881583D+01 -0.130637D+01 -0.145353D+01 yy 0.116781D+03 0.173052D+02 0.192546D+02 zx -0.577863D+01 -0.856304D+00 -0.952767D+00 zy -0.166909D+01 -0.247334D+00 -0.275197D+00 zz 0.117975D+03 0.174821D+02 0.194515D+02 ---------------------------------------------------------------------- 1\1\GINC-AX4\Freq\RwB97XD\6-311G(d,p)\C6H18N2O4\ROOT\02-Aug-2018\0\\# opt(calcall,ts,noeigentest,cartesian) freq wb97xd/6-311g(d,p) scrf=(cp cm,solvent=p-xylene) pop=always integral=(acc2e=14,grid=ultrafine) scf =conver=10\\Title Card Required\\0,1\C,-1.5120050842,-0.8387344965,-0. 1196736137\O,-1.7306192021,0.667032129,-1.1916349349\H,-0.6439786538,1 .3093699563,-1.1526067359\H,-1.8500414337,0.3037201287,-2.0723016899\C 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0.00000463,-0.00013270,-0.00009688,0.00019825,-0.00043457,0.00006768,- 0.00095880,-0.00012504,0.00013533,-0.01276570,-0.01395139,-0.00318824, 0.00021142,0.00128566,-0.00017410,-0.03041698,-0.01776957,-0.05634393, -0.01625275,-0.01094303,-0.00201993,0.02396162,0.01517638,0.00636401,0 .03434551,0.02722297,0.05535631\\-0.00000013,0.,0.00000114,-0.00000101 ,-0.00000017,0.00000137,-0.00000040,-0.00000021,0.00000030,-0.00000061 ,-0.00000011,0.00000053,-0.00000008,-0.00000004,0.00000232,-0.00000033 ,-0.00000006,0.00000108,0.00000020,0.00000002,0.00000103,0.00000005,0. ,0.00000109,0.00000028,0.00000015,-0.00000185,0.00000083,0.00000020,0. 00000077,0.00000033,0.00000013,-0.00000007,0.00000134,0.00000022,0.000 00117,0.00000079,0.00000013,0.00000027,0.00000039,0.00000007,0.0000005 9,0.00000073,0.00000013,0.00000079,-0.00000076,-0.00000011,0.00000085, -0.00000019,-0.00000008,0.,-0.00000240,0.00000133,-0.00000390,0.000001 61,0.00000312,-0.00000010,0.00000040,-0.00000288,0.00000220,0.00000103 ,-0.00000150,-0.00000441,-0.00000063,-0.00000023,-0.00000133,0.0000005 8,0.00000016,-0.00000150,-0.00000054,-0.00000007,-0.00000042,-0.000000 74,-0.00000016,-0.00000061,-0.00000014,-0.00000001,-0.00000034,-0.0000 0028,0.00000002,-0.00000044,-0.00000035,-0.00000002,-0.00000002,0.0000 0013,0.00000001,0.,-0.00000008,-0.00000001,-0.00000048\\\@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 10 days 9 hours 49 minutes 40.2 seconds. Elapsed time: 0 days 4 hours 23 minutes 19.7 seconds. File lengths (MBytes): RWF= 394 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 2 14:33:44 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=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 -1.512005084209 -0.838734496468 -0.119673613725 O -1.730619202080 0.667032129039 -1.191634934867 H -0.643978653810 1.309369956300 -1.152606735918 H -1.850041433692 0.303720128738 -2.072301689858 C -2.954982318681 -1.260022285663 -0.078879426435 H -3.262022270467 -1.582129047806 -1.072549835765 H -3.045310205160 -2.105440060382 0.608563687541 H -3.601426451661 -0.451057696395 0.253043496342 C 2.363352798672 -0.624902904387 0.122232815892 N -0.964683360168 -0.335662095433 1.018476353522 H 0.039431652923 -0.139757311577 0.970293459681 C -1.718444536072 0.568958327729 1.865984676085 H -1.044420746623 0.959794237254 2.628159820921 H -2.138458216469 1.408787630914 1.300359192888 H -2.533346693687 0.049399702847 2.375332429333 O -0.759068030397 -1.616998907642 -0.865667316736 H 0.242272117323 -1.447947243675 -0.756168287606 C 3.827072065981 -0.922790627518 0.391594261054 H 4.365183886718 -0.010536448763 0.649603315667 H 3.886929139811 -1.603561479815 1.245874771247 H 4.286553527792 -1.413265711609 -0.466354525640 O 1.758767539494 -1.369774683044 -0.686011857524 O 1.837560656947 0.339673890327 0.745076873292 H 0.866637777561 2.082291816924 -1.878487924513 N 0.382968156551 1.961822843642 -0.994412959713 H 0.998011945931 1.405119634543 -0.370764130730 C 0.066803827584 3.260716973297 -0.381314589140 H -0.619696005788 3.812427759105 -1.023641039839 H -0.421682231466 3.081566054545 0.576436768389 H 0.966046347140 3.855041914976 -0.213369053841 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512005 -0.838734 -0.119674 2 8 0 -1.730619 0.667032 -1.191635 3 1 0 -0.643979 1.309370 -1.152607 4 1 0 -1.850041 0.303720 -2.072302 5 6 0 -2.954982 -1.260022 -0.078879 6 1 0 -3.262022 -1.582129 -1.072550 7 1 0 -3.045310 -2.105440 0.608564 8 1 0 -3.601426 -0.451058 0.253043 9 6 0 2.363353 -0.624903 0.122233 10 7 0 -0.964683 -0.335662 1.018476 11 1 0 0.039432 -0.139757 0.970293 12 6 0 -1.718445 0.568958 1.865985 13 1 0 -1.044421 0.959794 2.628160 14 1 0 -2.138458 1.408788 1.300359 15 1 0 -2.533347 0.049400 2.375332 16 8 0 -0.759068 -1.616999 -0.865667 17 1 0 0.242272 -1.447947 -0.756168 18 6 0 3.827072 -0.922791 0.391594 19 1 0 4.365184 -0.010536 0.649603 20 1 0 3.886929 -1.603561 1.245875 21 1 0 4.286554 -1.413266 -0.466355 22 8 0 1.758768 -1.369775 -0.686012 23 8 0 1.837561 0.339674 0.745077 24 1 0 0.866638 2.082292 -1.878488 25 7 0 0.382968 1.961823 -0.994413 26 1 0 0.998012 1.405120 -0.370764 27 6 0 0.066804 3.260717 -0.381315 28 1 0 -0.619696 3.812428 -1.023641 29 1 0 -0.421682 3.081566 0.576437 30 1 0 0.966046 3.855042 -0.213369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.861243 0.000000 3 H 2.536686 1.262897 0.000000 4 H 2.287406 0.960120 1.819824 0.000000 5 C 1.503772 2.539848 3.618757 2.764040 0.000000 6 H 2.126774 2.723619 3.901452 2.559223 1.088764 7 H 2.117994 3.557489 4.530899 3.797336 1.093375 8 H 2.157520 2.614793 3.717722 3.007369 1.087422 9 C 3.888784 4.489538 3.796139 4.840559 5.359898 10 N 1.359422 2.544925 2.742733 3.278045 2.453553 11 H 2.020780 2.908251 2.659647 3.608901 3.364858 12 C 2.442756 3.059216 3.288553 3.949401 2.942226 13 H 3.317217 3.891967 3.817951 4.813917 3.988219 14 H 2.731354 2.631837 2.874090 3.560786 3.113127 15 H 2.838481 3.707978 4.195663 4.506998 2.813453 16 O 1.314959 2.503391 2.942654 2.517012 2.359768 17 H 1.963098 2.924905 2.923252 3.029575 3.273602 18 C 5.364159 5.993503 5.230429 6.309099 6.806712 19 H 5.984902 6.403755 5.484690 6.792389 7.461684 20 H 5.621225 6.530995 5.896356 6.896437 6.977445 21 H 5.837256 6.407811 5.673961 6.571522 7.253514 22 O 3.361651 4.071862 3.628873 4.212587 4.753956 23 O 3.654590 4.073073 3.271017 4.640832 5.119219 24 H 4.157375 3.036523 1.845609 3.252880 5.386505 25 N 3.492737 2.486490 1.226923 2.982864 4.728679 26 H 3.376109 2.943472 1.821148 3.495671 4.776436 27 C 4.400749 3.257998 2.215369 3.908652 5.446076 28 H 4.821481 3.340043 2.506496 3.863220 5.663558 29 H 4.128211 3.266400 2.485897 4.095419 5.069165 30 H 5.308583 4.288638 3.155122 4.898762 6.446428 6 7 8 9 10 6 H 0.000000 7 H 1.773968 0.000000 8 H 1.775307 1.781191 0.000000 9 C 5.829977 5.628689 5.968746 0.000000 10 N 3.347213 2.762092 2.748021 3.458719 0.000000 11 H 4.141647 3.675648 3.723869 2.520949 1.024181 12 C 3.955350 3.239458 2.680976 4.596417 1.450781 13 H 5.007433 4.180668 3.764301 4.517063 2.067764 14 H 3.979783 3.694693 2.587696 5.078403 2.121393 15 H 3.883394 2.833181 2.428037 5.432201 2.109511 16 O 2.511732 2.763844 3.269546 3.421946 2.287815 17 H 3.521105 3.619805 4.097111 2.438847 2.417288 18 C 7.268680 6.976774 7.444751 1.517816 4.868123 19 H 7.975587 7.701021 7.988629 2.159373 5.352500 20 H 7.515521 6.979541 7.641299 2.131110 5.019703 21 H 7.574760 7.442498 7.978948 2.160244 5.562503 22 O 5.040123 5.029542 5.518836 1.254439 3.375182 23 O 5.744810 5.462568 5.518146 1.262854 2.895410 24 H 5.578831 6.247068 5.561015 3.684012 4.194358 25 N 5.084452 5.555651 4.822192 3.443831 3.338611 26 H 5.250148 5.443488 4.998936 2.495635 2.968583 27 C 5.917098 6.281780 5.256957 4.541557 3.994662 28 H 6.007123 6.600671 5.357047 5.468227 4.636368 29 H 5.704099 5.812873 4.763905 4.658394 3.488223 30 H 6.941007 7.231452 6.294588 4.704785 4.775684 11 12 13 14 15 11 H 0.000000 12 C 2.096347 0.000000 13 H 2.265452 1.089941 0.000000 14 H 2.692608 1.096201 1.778080 0.000000 15 H 2.937534 1.092448 1.763417 1.777481 0.000000 16 O 2.488091 3.627773 4.350646 3.968598 4.053274 17 H 2.175586 3.845517 4.348158 4.249484 4.444368 18 C 3.910787 5.928903 5.681355 6.469132 6.733149 19 H 4.339548 6.231046 5.841237 6.688447 7.111361 20 H 4.125761 6.043558 5.727104 6.736654 6.725169 21 H 4.660882 6.740105 6.605053 7.236438 7.531641 22 O 2.685592 4.728887 4.926306 5.182128 5.459682 23 O 1.874525 3.735529 3.498052 4.154524 4.674059 24 H 3.706390 4.795196 5.022153 4.425978 5.812704 25 N 2.897366 3.812857 4.020514 3.453899 4.849478 26 H 2.259194 3.616814 3.655597 3.553887 4.674347 27 C 3.659347 3.934848 3.947911 3.334794 4.967136 28 H 4.475488 4.480768 4.653338 3.672207 5.419913 29 H 3.277907 3.107688 3.016502 2.503911 4.109645 30 H 4.268266 4.725309 4.527552 4.232432 5.781872 16 17 18 19 20 16 O 0.000000 17 H 1.021396 0.000000 18 C 4.805758 3.800518 0.000000 19 H 5.579850 4.587019 1.090110 0.000000 20 H 5.103340 4.161240 1.093996 1.766917 0.000000 21 H 5.065497 4.054800 1.089846 1.794211 1.768514 22 O 2.536315 1.520129 2.374640 3.228746 2.883733 23 O 3.628436 2.827414 2.382629 2.553555 2.868253 24 H 4.165750 3.756597 4.790403 4.796978 5.698185 25 N 3.758828 3.420978 4.701475 4.738252 5.478010 26 H 3.530646 2.976520 3.742184 3.792503 4.473424 27 C 4.970792 4.726820 5.677917 5.499087 6.395491 28 H 5.433512 5.337235 6.648228 6.501064 7.402250 29 H 4.926460 4.767931 5.841314 5.699170 6.400211 30 H 5.774491 5.379607 5.601708 5.219344 6.360605 21 22 23 24 25 21 H 0.000000 22 O 2.537685 0.000000 23 O 3.246218 2.230793 0.000000 24 H 5.090075 3.759609 3.295831 0.000000 25 N 5.187297 3.617662 2.788016 1.014908 0.000000 26 H 4.332083 2.894507 1.756450 1.658027 1.037851 27 C 6.297589 4.939335 3.596781 2.066385 1.470706 28 H 7.189557 5.711944 4.607222 2.435841 2.104977 29 H 6.592299 5.114936 3.556767 2.947028 2.090181 30 H 6.232562 5.305705 3.746461 2.434162 2.129387 26 27 28 29 30 26 H 0.000000 27 C 2.076175 0.000000 28 H 2.972938 1.090069 0.000000 29 H 2.392320 1.089955 1.770203 0.000000 30 H 2.455181 1.090901 1.781274 1.774218 0.000000 Stoichiometry C6H18N2O4 Framework group C1[X(C6H18N2O4)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462336 -1.000354 -0.128992 2 8 0 -1.806887 0.556487 -1.089074 3 1 0 -0.768217 1.271434 -1.018910 4 1 0 -1.915981 0.247550 -1.991563 5 6 0 -2.870683 -1.526669 -0.099314 6 1 0 -3.171858 -1.800323 -1.109173 7 1 0 -2.888186 -2.422112 0.527858 8 1 0 -3.567005 -0.791572 0.297239 9 6 0 2.391686 -0.524244 0.077095 10 7 0 -0.931812 -0.539312 1.034628 11 1 0 0.054774 -0.268457 0.987367 12 6 0 -1.732684 0.247385 1.953582 13 1 0 -1.074581 0.632033 2.732631 14 1 0 -2.221552 1.091911 1.454141 15 1 0 -2.499215 -0.363850 2.435520 16 8 0 -0.669454 -1.668443 -0.937764 17 1 0 0.319116 -1.435460 -0.829609 18 6 0 3.877515 -0.733526 0.305743 19 1 0 4.353864 0.195111 0.620493 20 1 0 4.001073 -1.465883 1.108995 21 1 0 4.355225 -1.128713 -0.590574 22 8 0 1.827213 -1.252923 -0.773794 23 8 0 1.809851 0.354195 0.773238 24 1 0 0.670208 2.200093 -1.707967 25 7 0 0.212348 1.983851 -0.828399 26 1 0 0.876605 1.431093 -0.253632 27 6 0 -0.184406 3.210754 -0.121101 28 1 0 -0.919907 3.754676 -0.713922 29 1 0 -0.641564 2.930660 0.827875 30 1 0 0.673114 3.855427 0.076692 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9578388 0.5961230 0.4737504 Standard basis: 6-311G(d,p) (5D, 7F) There are 336 symmetry adapted cartesian basis functions of A symmetry. There are 324 symmetry adapted basis functions of A symmetry. 324 basis functions, 528 primitive gaussians, 336 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 836.6496886076 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 836.6285825727 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= 1.88D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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. 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= 13777347. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 2124. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2137 407. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 2124. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2142 1619. Error on total polarization charges = 0.00565 SCF Done: E(RwB97XD) = -649.903055628 A.U. after 1 cycles NFock= 1 Conv=0.19D-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 canonical form, NReq=2845793621. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.47D-14 1.08D-09 XBig12= 3.69D+01 1.56D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 3.82D+00 3.77D-01. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 7.46D-02 2.79D-02. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 4.74D-04 2.62D-03. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.92D-06 1.64D-04. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.44D-08 1.47D-05. 81 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 7.85D-11 1.60D-06. 15 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.84D-13 1.08D-07. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.87D-15 5.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 639 with 93 vectors. Isotropic polarizability for W= 0.000000 119.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.24857 -19.21470 -19.19119 -19.18910 -14.46875 Alpha occ. eigenvalues -- -14.43354 -10.42510 -10.37595 -10.32441 -10.31009 Alpha occ. eigenvalues -- -10.28125 -10.26237 -1.17469 -1.14118 -1.07167 Alpha occ. eigenvalues -- -1.04758 -1.03088 -1.02054 -0.85223 -0.81283 Alpha occ. eigenvalues -- -0.79740 -0.79301 -0.69531 -0.65452 -0.63534 Alpha occ. eigenvalues -- -0.62305 -0.59498 -0.57800 -0.57441 -0.55723 Alpha occ. eigenvalues -- -0.52909 -0.52388 -0.52185 -0.51737 -0.51175 Alpha occ. eigenvalues -- -0.50623 -0.48591 -0.48302 -0.48056 -0.46807 Alpha occ. eigenvalues -- -0.46589 -0.46281 -0.44379 -0.43266 -0.37041 Alpha occ. eigenvalues -- -0.36415 -0.34621 -0.33863 -0.33050 -0.32451 Alpha virt. eigenvalues -- 0.10248 0.11570 0.11941 0.13386 0.13900 Alpha virt. eigenvalues -- 0.15121 0.16693 0.17152 0.17907 0.18591 Alpha virt. eigenvalues -- 0.19735 0.20678 0.20911 0.21376 0.22010 Alpha virt. eigenvalues -- 0.23198 0.23961 0.24564 0.26286 0.27403 Alpha virt. eigenvalues -- 0.29110 0.30695 0.31495 0.33963 0.35509 Alpha virt. eigenvalues -- 0.36577 0.37752 0.38252 0.39387 0.40370 Alpha virt. eigenvalues -- 0.40504 0.41121 0.41908 0.42100 0.43837 Alpha virt. eigenvalues -- 0.45450 0.46969 0.48083 0.48489 0.51114 Alpha virt. eigenvalues -- 0.51348 0.52472 0.54567 0.55847 0.57041 Alpha virt. eigenvalues -- 0.58363 0.59709 0.60861 0.62382 0.62739 Alpha virt. eigenvalues -- 0.63458 0.64868 0.65498 0.66316 0.67143 Alpha virt. eigenvalues -- 0.67319 0.67764 0.67890 0.68460 0.69419 Alpha virt. eigenvalues -- 0.69855 0.71082 0.72239 0.75356 0.75733 Alpha virt. eigenvalues -- 0.77644 0.78328 0.80067 0.83713 0.84811 Alpha virt. eigenvalues -- 0.86814 0.87050 0.88050 0.89681 0.93037 Alpha virt. eigenvalues -- 0.93731 0.94547 0.96747 1.00925 1.02270 Alpha virt. eigenvalues -- 1.04464 1.06854 1.07917 1.11178 1.12450 Alpha virt. eigenvalues -- 1.13549 1.15444 1.17465 1.21461 1.22688 Alpha virt. eigenvalues -- 1.23479 1.25631 1.25684 1.27601 1.32459 Alpha virt. eigenvalues -- 1.32969 1.33850 1.39308 1.39620 1.43549 Alpha virt. eigenvalues -- 1.45061 1.46248 1.47956 1.50042 1.51072 Alpha virt. eigenvalues -- 1.51469 1.52147 1.52320 1.53617 1.54815 Alpha virt. eigenvalues -- 1.56093 1.56889 1.57954 1.58534 1.59316 Alpha virt. eigenvalues -- 1.59531 1.60133 1.61543 1.61864 1.62693 Alpha virt. eigenvalues -- 1.63679 1.65590 1.66208 1.66656 1.67415 Alpha virt. eigenvalues -- 1.69426 1.71653 1.73400 1.74278 1.76351 Alpha virt. eigenvalues -- 1.77748 1.79686 1.81966 1.82081 1.84738 Alpha virt. eigenvalues -- 1.86855 1.87675 1.89616 1.89834 1.92338 Alpha virt. eigenvalues -- 1.92983 1.93296 1.95088 1.96155 1.98301 Alpha virt. eigenvalues -- 2.00876 2.01696 2.01933 2.06064 2.08485 Alpha virt. eigenvalues -- 2.09514 2.12921 2.14210 2.15954 2.17679 Alpha virt. eigenvalues -- 2.19381 2.21545 2.22602 2.23692 2.25776 Alpha virt. eigenvalues -- 2.27283 2.30648 2.34058 2.38838 2.40583 Alpha virt. eigenvalues -- 2.42766 2.44617 2.45919 2.47390 2.48093 Alpha virt. eigenvalues -- 2.49260 2.49962 2.51281 2.53531 2.53860 Alpha virt. eigenvalues -- 2.55019 2.55387 2.56367 2.56720 2.58017 Alpha virt. eigenvalues -- 2.60341 2.62823 2.62970 2.63814 2.64192 Alpha virt. eigenvalues -- 2.64977 2.66395 2.67789 2.68852 2.71519 Alpha virt. eigenvalues -- 2.73401 2.73832 2.76635 2.79417 2.79842 Alpha virt. eigenvalues -- 2.82321 2.84463 2.85453 2.88265 2.90449 Alpha virt. eigenvalues -- 2.92096 2.96328 2.96995 3.00004 3.01729 Alpha virt. eigenvalues -- 3.02952 3.04322 3.07199 3.10551 3.14942 Alpha virt. eigenvalues -- 3.15957 3.16804 3.20431 3.21993 3.24841 Alpha virt. eigenvalues -- 3.26828 3.27416 3.29537 3.35189 3.39543 Alpha virt. eigenvalues -- 3.40069 3.42289 3.46258 3.47021 3.49299 Alpha virt. eigenvalues -- 3.57267 3.62676 3.65766 3.73310 3.74663 Alpha virt. eigenvalues -- 3.84217 3.87111 3.88294 3.88431 3.89206 Alpha virt. eigenvalues -- 3.89364 3.91280 3.95527 3.96165 3.99334 Alpha virt. eigenvalues -- 4.03407 4.10744 4.14885 4.24628 4.28911 Alpha virt. eigenvalues -- 4.64300 4.81139 4.90965 4.95748 4.98231 Alpha virt. eigenvalues -- 5.02616 5.05500 5.11892 5.15244 5.18795 Alpha virt. eigenvalues -- 5.25935 5.45499 5.49855 5.68699 5.77854 Alpha virt. eigenvalues -- 5.93859 5.99669 23.84983 23.93374 23.99731 Alpha virt. eigenvalues -- 24.02914 24.06563 24.07070 35.66920 35.73608 Alpha virt. eigenvalues -- 50.05474 50.08575 50.11645 50.16397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.704428 0.090028 -0.008725 -0.011233 0.342580 -0.023635 2 O 0.090028 8.276805 0.169954 0.295337 -0.039544 0.000101 3 H -0.008725 0.169954 0.349508 -0.013362 0.002772 -0.000226 4 H -0.011233 0.295337 -0.013362 0.443231 -0.002425 0.001112 5 C 0.342580 -0.039544 0.002772 -0.002425 4.916779 0.394987 6 H -0.023635 0.000101 -0.000226 0.001112 0.394987 0.519170 7 H -0.040781 0.004816 -0.000330 -0.000199 0.395559 -0.016031 8 H -0.022534 0.001709 -0.000083 -0.000188 0.397933 -0.019876 9 C 0.004257 -0.000339 0.000878 -0.000025 0.000082 -0.000003 10 N 0.384615 -0.052960 0.000738 0.004358 -0.072510 0.005526 11 H -0.031607 0.003517 0.000373 -0.000401 0.004008 -0.000127 12 C -0.057430 -0.003911 -0.000468 0.000102 -0.005353 0.000109 13 H 0.006069 -0.000095 -0.000101 0.000025 0.000085 0.000006 14 H -0.012968 0.015149 -0.001953 -0.000652 -0.003544 0.000189 15 H -0.005881 -0.000756 0.000131 0.000008 0.003982 -0.000046 16 O 0.384837 -0.050513 0.004681 0.007410 -0.057765 0.003290 17 H -0.035106 0.005271 0.000738 0.000064 0.002377 0.000207 18 C 0.000100 -0.000002 0.000044 -0.000000 0.000001 0.000000 19 H -0.000007 0.000000 -0.000013 0.000000 -0.000000 -0.000000 20 H 0.000004 0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H -0.000016 0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 O 0.002020 -0.000074 0.000523 -0.000048 0.000012 0.000012 23 O 0.001327 -0.000030 -0.000387 -0.000021 0.000006 0.000004 24 H -0.000042 0.002782 -0.007136 -0.000205 -0.000006 -0.000000 25 N 0.001126 -0.113672 0.193146 0.007790 0.000039 0.000028 26 H 0.002055 0.001215 -0.010201 0.000157 0.000026 -0.000005 27 C 0.000030 0.006406 -0.022261 -0.000403 -0.000011 -0.000001 28 H 0.000015 0.001997 -0.004454 0.000129 0.000004 -0.000001 29 H 0.000182 0.000160 -0.003245 -0.000017 -0.000005 -0.000001 30 H -0.000022 -0.000200 0.003483 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C -0.040781 -0.022534 0.004257 0.384615 -0.031607 -0.057430 2 O 0.004816 0.001709 -0.000339 -0.052960 0.003517 -0.003911 3 H -0.000330 -0.000083 0.000878 0.000738 0.000373 -0.000468 4 H -0.000199 -0.000188 -0.000025 0.004358 -0.000401 0.000102 5 C 0.395559 0.397933 0.000082 -0.072510 0.004008 -0.005353 6 H -0.016031 -0.019876 -0.000003 0.005526 -0.000127 0.000109 7 H 0.530735 -0.021058 -0.000003 0.002331 0.000022 -0.000812 8 H -0.021058 0.524122 0.000001 -0.003242 -0.000268 0.001693 9 C -0.000003 0.000001 4.535429 -0.001522 -0.008471 0.000388 10 N 0.002331 -0.003242 -0.001522 6.662912 0.343703 0.296555 11 H 0.000022 -0.000268 -0.008471 0.343703 0.418913 -0.032456 12 C -0.000812 0.001693 0.000388 0.296555 -0.032456 4.812757 13 H -0.000080 0.000494 0.000015 -0.020144 -0.010989 0.405763 14 H 0.000674 -0.000308 0.000014 -0.045992 0.003575 0.405085 15 H -0.000252 -0.001900 -0.000014 -0.035361 0.002907 0.413473 16 O 0.000673 0.003528 0.001821 -0.059205 -0.002945 0.003035 17 H -0.000283 -0.000170 -0.015296 0.000318 0.004957 -0.000427 18 C -0.000000 0.000000 0.327594 -0.000283 0.002384 0.000004 19 H -0.000000 -0.000000 -0.031307 0.000020 -0.000057 -0.000001 20 H 0.000000 -0.000000 -0.022255 0.000044 -0.000433 -0.000000 21 H -0.000000 -0.000000 -0.034065 0.000011 -0.000063 -0.000000 22 O 0.000009 0.000011 0.495100 0.000546 -0.002081 0.000047 23 O -0.000001 0.000002 0.449392 -0.027908 0.066291 -0.000366 24 H -0.000001 -0.000001 0.000536 -0.000001 0.000119 0.000009 25 N 0.000035 0.000004 0.000889 -0.000213 -0.000170 0.000326 26 H -0.000005 -0.000002 -0.011237 0.001625 -0.002171 -0.000423 27 C -0.000001 0.000018 0.000244 -0.000383 -0.000332 -0.000530 28 H -0.000001 0.000010 -0.000024 0.000076 -0.000063 -0.000077 29 H -0.000002 -0.000023 -0.000008 0.000468 0.000105 0.001266 30 H 0.000000 0.000001 0.000059 -0.000006 -0.000046 0.000017 13 14 15 16 17 18 1 C 0.006069 -0.012968 -0.005881 0.384837 -0.035106 0.000100 2 O -0.000095 0.015149 -0.000756 -0.050513 0.005271 -0.000002 3 H -0.000101 -0.001953 0.000131 0.004681 0.000738 0.000044 4 H 0.000025 -0.000652 0.000008 0.007410 0.000064 -0.000000 5 C 0.000085 -0.003544 0.003982 -0.057765 0.002377 0.000001 6 H 0.000006 0.000189 -0.000046 0.003290 0.000207 0.000000 7 H -0.000080 0.000674 -0.000252 0.000673 -0.000283 -0.000000 8 H 0.000494 -0.000308 -0.001900 0.003528 -0.000170 0.000000 9 C 0.000015 0.000014 -0.000014 0.001821 -0.015296 0.327594 10 N -0.020144 -0.045992 -0.035361 -0.059205 0.000318 -0.000283 11 H -0.010989 0.003575 0.002907 -0.002945 0.004957 0.002384 12 C 0.405763 0.405085 0.413473 0.003035 -0.000427 0.000004 13 H 0.525892 -0.026935 -0.021284 -0.000174 0.000009 0.000004 14 H -0.026935 0.580065 -0.039782 0.000117 0.000061 -0.000002 15 H -0.021284 -0.039782 0.545358 0.000002 -0.000060 -0.000000 16 O -0.000174 0.000117 0.000002 7.877371 0.296697 -0.000160 17 H 0.000009 0.000061 -0.000060 0.296697 0.335942 0.002530 18 C 0.000004 -0.000002 -0.000000 -0.000160 0.002530 5.008162 19 H -0.000001 0.000000 0.000000 0.000009 -0.000181 0.383531 20 H -0.000001 0.000000 0.000000 0.000016 -0.000172 0.391304 21 H -0.000000 0.000000 0.000000 0.000019 0.000015 0.388138 22 O 0.000014 -0.000011 -0.000001 -0.045527 0.105201 -0.090530 23 O 0.001171 -0.000174 -0.000082 -0.000154 0.001422 -0.085888 24 H 0.000001 -0.000038 0.000001 -0.000082 0.000132 0.000032 25 N 0.000010 0.000567 0.000001 -0.000486 -0.000185 -0.000264 26 H 0.000090 -0.000674 0.000064 -0.000325 0.001070 0.001092 27 C 0.000042 0.000887 0.000034 0.000012 -0.000034 0.000018 28 H 0.000007 0.000030 -0.000002 0.000006 -0.000012 -0.000001 29 H 0.000525 -0.000822 0.000132 -0.000014 0.000026 0.000007 30 H -0.000013 0.000161 -0.000003 0.000001 -0.000010 -0.000012 19 20 21 22 23 24 1 C -0.000007 0.000004 -0.000016 0.002020 0.001327 -0.000042 2 O 0.000000 0.000000 0.000000 -0.000074 -0.000030 0.002782 3 H -0.000013 0.000000 -0.000000 0.000523 -0.000387 -0.007136 4 H 0.000000 -0.000000 0.000000 -0.000048 -0.000021 -0.000205 5 C -0.000000 0.000000 -0.000000 0.000012 0.000006 -0.000006 6 H -0.000000 -0.000000 -0.000000 0.000012 0.000004 -0.000000 7 H -0.000000 0.000000 -0.000000 0.000009 -0.000001 -0.000001 8 H -0.000000 -0.000000 -0.000000 0.000011 0.000002 -0.000001 9 C -0.031307 -0.022255 -0.034065 0.495100 0.449392 0.000536 10 N 0.000020 0.000044 0.000011 0.000546 -0.027908 -0.000001 11 H -0.000057 -0.000433 -0.000063 -0.002081 0.066291 0.000119 12 C -0.000001 -0.000000 -0.000000 0.000047 -0.000366 0.000009 13 H -0.000001 -0.000001 -0.000000 0.000014 0.001171 0.000001 14 H 0.000000 0.000000 0.000000 -0.000011 -0.000174 -0.000038 15 H 0.000000 0.000000 0.000000 -0.000001 -0.000082 0.000001 16 O 0.000009 0.000016 0.000019 -0.045527 -0.000154 -0.000082 17 H -0.000181 -0.000172 0.000015 0.105201 0.001422 0.000132 18 C 0.383531 0.391304 0.388138 -0.090530 -0.085888 0.000032 19 H 0.551177 -0.018664 -0.020939 0.004168 0.009205 -0.000021 20 H -0.018664 0.528666 -0.017888 0.000602 0.000935 -0.000001 21 H -0.020939 -0.017888 0.543001 0.009429 0.003982 -0.000002 22 O 0.004168 0.000602 0.009429 8.124082 -0.098143 0.000200 23 O 0.009205 0.000935 0.003982 -0.098143 8.184744 0.000081 24 H -0.000021 -0.000001 -0.000002 0.000200 0.000081 0.437427 25 N -0.000004 -0.000003 0.000051 0.000826 -0.035457 0.360676 26 H 0.000127 0.000088 -0.000399 0.001419 0.069397 -0.018202 27 C -0.000000 -0.000000 -0.000002 0.000009 0.001241 -0.029174 28 H 0.000000 -0.000000 0.000000 -0.000001 -0.000056 -0.004831 29 H -0.000001 -0.000000 -0.000000 -0.000005 0.000608 0.006806 30 H 0.000016 0.000000 0.000000 -0.000003 0.000299 -0.005278 25 26 27 28 29 30 1 C 0.001126 0.002055 0.000030 0.000015 0.000182 -0.000022 2 O -0.113672 0.001215 0.006406 0.001997 0.000160 -0.000200 3 H 0.193146 -0.010201 -0.022261 -0.004454 -0.003245 0.003483 4 H 0.007790 0.000157 -0.000403 0.000129 -0.000017 -0.000000 5 C 0.000039 0.000026 -0.000011 0.000004 -0.000005 0.000000 6 H 0.000028 -0.000005 -0.000001 -0.000001 -0.000001 0.000000 7 H 0.000035 -0.000005 -0.000001 -0.000001 -0.000002 0.000000 8 H 0.000004 -0.000002 0.000018 0.000010 -0.000023 0.000001 9 C 0.000889 -0.011237 0.000244 -0.000024 -0.000008 0.000059 10 N -0.000213 0.001625 -0.000383 0.000076 0.000468 -0.000006 11 H -0.000170 -0.002171 -0.000332 -0.000063 0.000105 -0.000046 12 C 0.000326 -0.000423 -0.000530 -0.000077 0.001266 0.000017 13 H 0.000010 0.000090 0.000042 0.000007 0.000525 -0.000013 14 H 0.000567 -0.000674 0.000887 0.000030 -0.000822 0.000161 15 H 0.000001 0.000064 0.000034 -0.000002 0.000132 -0.000003 16 O -0.000486 -0.000325 0.000012 0.000006 -0.000014 0.000001 17 H -0.000185 0.001070 -0.000034 -0.000012 0.000026 -0.000010 18 C -0.000264 0.001092 0.000018 -0.000001 0.000007 -0.000012 19 H -0.000004 0.000127 -0.000000 0.000000 -0.000001 0.000016 20 H -0.000003 0.000088 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000051 -0.000399 -0.000002 0.000000 -0.000000 0.000000 22 O 0.000826 0.001419 0.000009 -0.000001 -0.000005 -0.000003 23 O -0.035457 0.069397 0.001241 -0.000056 0.000608 0.000299 24 H 0.360676 -0.018202 -0.029174 -0.004831 0.006806 -0.005278 25 N 6.563847 0.317566 0.267157 -0.027677 -0.030313 -0.024588 26 H 0.317566 0.406703 -0.031761 0.006797 -0.005509 -0.006124 27 C 0.267157 -0.031761 4.811390 0.410102 0.408729 0.411798 28 H -0.027677 0.006797 0.410102 0.522829 -0.022967 -0.025105 29 H -0.030313 -0.005509 0.408729 -0.022967 0.519320 -0.025055 30 H -0.024588 -0.006124 0.411798 -0.025105 -0.025055 0.526395 Mulliken charges: 1 1 C 0.326314 2 O -0.613154 3 H 0.345977 4 H 0.269455 5 C -0.280068 6 H 0.135214 7 H 0.144985 8 H 0.140125 9 C 0.307870 10 N -0.384115 11 H 0.241803 12 C -0.238376 13 H 0.139595 14 H 0.127281 15 H 0.139331 16 O -0.366172 17 H 0.294899 18 C -0.327805 19 H 0.122943 20 H 0.137757 21 H 0.128731 22 O -0.507805 23 O -0.541440 24 H 0.256219 25 N -0.481049 26 H 0.277549 27 C -0.233223 28 H 0.143268 29 H 0.149656 30 H 0.144234 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.326314 2 O -0.343699 5 C 0.140256 9 C 0.307870 10 N -0.142312 12 C 0.167831 16 O -0.071273 18 C 0.061626 22 O -0.507805 23 O -0.541440 25 N 0.398696 27 C 0.203935 APT charges: 1 1 C 1.723392 2 O -1.258859 3 H 0.807635 4 H 0.244345 5 C -0.075582 6 H 0.026207 7 H 0.002327 8 H 0.025869 9 C 1.410064 10 N -0.953656 11 H 0.388745 12 C 0.373625 13 H 0.013579 14 H -0.034738 15 H -0.024613 16 O -1.133844 17 H 0.763835 18 C -0.098983 19 H -0.000484 20 H 0.008335 21 H 0.000827 22 O -1.156544 23 O -1.232683 24 H 0.182259 25 N -0.727337 26 H 0.427827 27 C 0.299800 28 H -0.000483 29 H 0.015652 30 H -0.016517 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723392 2 O -1.014514 5 C -0.021179 9 C 1.410064 10 N -0.564911 12 C 0.327854 16 O -0.370009 18 C -0.090306 22 O -1.156544 23 O -1.232683 25 N 0.690385 27 C 0.298452 Electronic spatial extent (au): = 2689.9122 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8463 Y= 5.1637 Z= -0.4494 Tot= 5.9133 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.4759 YY= -68.6955 ZZ= -70.6839 XY= 4.6199 XZ= -2.0189 YZ= -7.1477 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5241 YY= 2.2562 ZZ= 0.2679 XY= 4.6199 XZ= -2.0189 YZ= -7.1477 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3741 YYY= 45.2319 ZZZ= -18.5448 XYY= -2.6479 XXY= -10.1509 XXZ= -0.0029 XZZ= -13.1848 YZZ= 12.3076 YYZ= -3.8719 XYZ= -10.8542 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1887.0169 YYYY= -969.0559 ZZZZ= -429.5386 XXXY= 22.1880 XXXZ= 5.1280 YYYX= 12.8050 YYYZ= -36.3734 ZZZX= 14.3247 ZZZY= -15.1137 XXYY= -491.2596 XXZZ= -386.4191 YYZZ= -247.1677 XXYZ= -13.0394 YYXZ= 2.0356 ZZXY= 2.3257 N-N= 8.366285825727D+02 E-N=-3.197621333605D+03 KE= 6.476728708752D+02 Exact polarizability: 129.556 1.772 117.122 2.023 4.888 110.666 Approx polarizability: 110.398 -0.111 108.936 2.608 7.768 109.662 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -801.5200 -4.2274 -0.0009 -0.0006 0.0007 6.2854 Low frequencies --- 9.0166 25.6598 41.7057 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 257.0576433 405.8524918 101.1923347 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -801.5198 25.4429 41.6830 Red. masses -- 1.5050 3.5113 3.6316 Frc consts -- 0.5697 0.0013 0.0037 IR Inten -- 3102.2855 2.9493 5.4970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.12 -0.09 -0.01 -0.03 0.02 0.02 0.02 -0.01 2 8 -0.01 -0.10 0.05 0.01 -0.02 0.03 -0.14 0.07 0.10 3 1 0.78 0.52 0.11 0.03 -0.06 0.04 -0.10 0.02 -0.02 4 1 -0.09 -0.15 0.07 0.00 -0.01 0.02 -0.28 0.12 0.10 5 6 -0.00 -0.01 0.00 -0.01 -0.02 0.00 0.05 -0.07 0.03 6 1 -0.02 -0.02 0.01 -0.01 -0.01 -0.01 0.02 -0.03 0.03 7 1 0.04 -0.00 0.01 -0.02 -0.03 -0.01 0.13 -0.10 -0.02 8 1 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.03 -0.13 0.10 9 6 0.00 -0.00 -0.01 -0.02 0.06 0.01 0.00 0.01 0.03 10 7 -0.00 -0.01 0.01 -0.03 -0.03 0.03 0.05 -0.02 -0.02 11 1 -0.02 0.01 0.00 -0.02 -0.07 0.06 0.03 0.04 -0.05 12 6 0.00 0.00 -0.00 -0.02 -0.00 0.01 0.06 -0.12 0.08 13 1 -0.01 0.00 0.01 -0.03 -0.03 0.03 0.08 -0.18 0.09 14 1 -0.01 0.01 0.01 0.03 0.02 -0.01 0.04 -0.08 0.16 15 1 -0.01 0.01 0.00 -0.06 0.03 -0.01 0.09 -0.18 0.04 16 8 -0.01 -0.01 -0.01 -0.00 -0.02 0.03 0.01 0.12 -0.10 17 1 -0.07 -0.00 -0.00 -0.02 0.07 -0.04 0.01 0.11 -0.09 18 6 0.00 0.00 0.01 -0.02 -0.02 -0.04 -0.05 -0.15 0.21 19 1 0.00 -0.00 0.00 -0.03 -0.14 0.31 0.00 -0.22 0.33 20 1 0.00 -0.00 0.00 -0.03 -0.32 -0.32 -0.23 -0.22 0.17 21 1 -0.00 -0.00 0.00 -0.01 0.31 -0.18 0.03 -0.14 0.24 22 8 0.01 0.01 0.00 -0.03 0.24 -0.15 0.02 0.04 -0.02 23 8 -0.00 0.02 -0.02 -0.01 -0.07 0.18 0.01 0.09 -0.07 24 1 -0.01 -0.05 -0.02 0.15 -0.24 0.05 -0.10 -0.05 -0.15 25 7 0.02 -0.01 0.01 0.06 -0.09 0.04 -0.05 -0.02 -0.11 26 1 0.02 -0.07 0.05 -0.01 -0.06 0.16 -0.03 -0.03 -0.14 27 6 -0.01 0.01 0.01 0.07 0.02 -0.16 0.04 0.00 -0.10 28 1 0.01 -0.02 -0.02 0.17 -0.00 -0.31 0.03 0.03 -0.07 29 1 0.00 -0.02 -0.00 -0.06 0.17 -0.18 0.07 0.03 -0.08 30 1 0.03 -0.05 -0.03 0.09 -0.01 -0.14 0.08 -0.03 -0.15 4 5 6 A A A Frequencies -- 45.4436 60.9238 80.1487 Red. masses -- 1.2298 3.0706 3.2426 Frc consts -- 0.0015 0.0067 0.0123 IR Inten -- 0.1491 6.0365 3.7138 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.02 0.00 0.02 0.02 -0.03 -0.01 2 8 0.01 -0.02 -0.03 0.01 -0.06 -0.08 0.11 -0.02 -0.01 3 1 -0.01 0.00 -0.02 -0.02 -0.04 -0.04 0.05 0.04 0.06 4 1 0.03 -0.04 -0.03 0.08 -0.11 -0.08 0.19 -0.02 -0.02 5 6 0.01 0.00 0.01 0.03 -0.01 0.06 -0.01 0.05 0.01 6 1 0.01 -0.02 0.02 0.02 -0.06 0.07 -0.04 0.07 0.01 7 1 0.01 0.02 0.03 0.04 0.02 0.10 -0.05 0.05 0.01 8 1 0.01 0.01 -0.00 0.03 0.01 0.03 0.04 0.09 0.02 9 6 0.01 -0.00 0.00 0.01 0.02 -0.04 -0.02 -0.04 -0.00 10 7 0.01 0.03 -0.01 0.02 0.08 -0.02 0.07 -0.07 -0.01 11 1 0.00 0.04 -0.01 0.02 0.06 -0.01 0.07 -0.07 -0.04 12 6 -0.00 0.04 -0.02 0.01 0.11 -0.05 0.12 -0.03 0.01 13 1 -0.00 0.08 -0.04 0.02 0.24 -0.12 0.15 -0.08 0.00 14 1 -0.03 0.01 -0.04 -0.07 0.03 -0.12 0.16 0.00 0.03 15 1 0.02 0.03 0.01 0.07 0.11 0.04 0.09 0.00 0.01 16 8 0.01 -0.01 0.02 0.02 -0.04 0.05 -0.02 -0.07 -0.02 17 1 0.01 -0.01 0.02 0.01 0.05 -0.04 -0.02 -0.07 -0.04 18 6 0.00 -0.05 0.00 -0.04 -0.16 0.09 -0.04 -0.11 0.05 19 1 -0.05 -0.20 0.51 0.08 -0.13 -0.15 0.01 -0.13 0.03 20 1 -0.02 -0.49 -0.39 -0.20 0.08 0.33 -0.11 -0.08 0.09 21 1 0.07 0.43 -0.17 -0.04 -0.49 0.24 -0.03 -0.18 0.08 22 8 0.00 -0.02 0.02 0.00 0.16 -0.16 -0.03 -0.02 -0.01 23 8 0.02 0.03 -0.04 0.04 0.01 -0.01 0.00 -0.01 -0.01 24 1 -0.05 0.07 -0.01 -0.05 0.08 0.03 0.05 0.07 0.12 25 7 -0.02 0.02 -0.01 -0.03 -0.02 0.01 -0.02 0.14 0.10 26 1 0.00 0.02 -0.04 -0.00 -0.03 -0.04 -0.03 0.22 0.19 27 6 -0.04 -0.02 0.05 -0.07 -0.09 0.13 -0.20 0.20 -0.11 28 1 -0.08 -0.02 0.10 -0.13 -0.09 0.21 -0.17 0.06 -0.27 29 1 -0.00 -0.07 0.06 -0.00 -0.20 0.13 -0.28 0.30 -0.12 30 1 -0.06 0.00 0.05 -0.09 -0.06 0.14 -0.27 0.31 -0.10 7 8 9 A A A Frequencies -- 109.9535 111.6664 116.6719 Red. masses -- 3.9251 3.4521 3.4565 Frc consts -- 0.0280 0.0254 0.0277 IR Inten -- 1.4938 3.4101 3.2410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.10 0.04 0.02 -0.02 0.02 -0.02 -0.05 -0.06 2 8 0.10 -0.06 0.01 -0.09 0.01 0.10 -0.09 -0.03 -0.01 3 1 -0.00 0.09 0.02 -0.11 0.06 0.14 -0.12 0.00 0.06 4 1 0.16 -0.06 0.01 -0.07 0.05 0.09 -0.04 -0.01 -0.03 5 6 -0.03 -0.03 -0.01 0.07 -0.15 -0.04 -0.02 -0.04 0.05 6 1 0.01 -0.05 -0.01 0.11 -0.11 -0.06 -0.14 0.05 0.07 7 1 -0.10 -0.01 0.02 0.15 -0.20 -0.11 0.06 -0.09 -0.02 8 1 -0.01 0.02 -0.07 -0.01 -0.26 0.01 0.04 -0.07 0.20 9 6 -0.07 0.06 -0.05 0.04 -0.06 -0.04 -0.03 0.02 0.07 10 7 -0.01 -0.11 0.05 -0.05 0.00 0.05 0.08 -0.06 -0.10 11 1 -0.03 -0.05 0.01 -0.05 0.00 0.08 0.10 -0.11 -0.16 12 6 -0.02 -0.04 -0.01 -0.12 0.15 -0.12 0.22 0.13 -0.13 13 1 -0.05 -0.15 0.08 -0.18 0.23 -0.10 0.34 0.22 -0.28 14 1 0.14 0.04 -0.03 -0.03 0.10 -0.29 0.21 0.07 -0.22 15 1 -0.14 0.03 -0.11 -0.19 0.24 -0.12 0.25 0.25 0.06 16 8 -0.01 -0.14 0.07 0.09 0.06 0.03 -0.07 -0.04 -0.12 17 1 -0.02 -0.08 0.01 0.10 0.06 0.03 -0.08 -0.06 -0.08 18 6 -0.10 0.04 0.07 0.03 -0.06 -0.01 -0.02 0.06 0.02 19 1 -0.12 0.03 0.16 0.03 -0.06 -0.01 -0.04 0.07 0.03 20 1 -0.18 0.00 0.05 0.01 -0.05 0.00 0.03 0.05 0.00 21 1 -0.02 0.08 0.10 0.05 -0.07 0.00 -0.03 0.10 -0.00 22 8 -0.02 0.04 -0.07 0.06 -0.07 -0.05 -0.04 0.01 0.08 23 8 -0.11 0.09 -0.12 0.02 -0.06 -0.06 -0.03 0.01 0.08 24 1 -0.10 0.13 -0.12 -0.08 -0.09 0.09 -0.07 -0.11 0.06 25 7 0.01 0.12 -0.06 -0.09 0.03 0.12 -0.08 -0.05 0.07 26 1 0.04 0.04 -0.17 -0.11 0.02 0.14 -0.10 -0.08 0.07 27 6 0.24 0.11 0.08 0.04 0.15 -0.01 0.09 0.02 0.05 28 1 0.19 0.23 0.25 0.14 0.19 -0.10 0.14 0.10 0.07 29 1 0.39 0.10 0.15 -0.03 0.31 -0.00 0.10 0.11 0.08 30 1 0.34 0.02 -0.04 0.12 0.06 -0.05 0.18 -0.08 0.00 10 11 12 A A A Frequencies -- 136.4453 150.1501 165.6557 Red. masses -- 5.4921 1.3401 1.7130 Frc consts -- 0.0602 0.0178 0.0277 IR Inten -- 13.8834 8.1097 1.7163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 0.00 0.02 -0.00 0.01 -0.05 0.02 2 8 -0.01 -0.03 -0.03 -0.02 -0.03 -0.08 0.05 0.06 0.10 3 1 -0.05 -0.02 0.05 -0.05 0.03 -0.02 0.11 0.01 -0.05 4 1 0.07 -0.01 -0.04 0.08 -0.08 -0.07 -0.17 0.13 0.11 5 6 -0.04 -0.05 -0.06 0.00 0.01 0.04 -0.00 -0.01 -0.02 6 1 0.01 -0.09 -0.06 -0.00 -0.05 0.06 -0.04 0.14 -0.05 7 1 -0.08 -0.02 -0.02 0.01 0.05 0.09 -0.00 -0.10 -0.16 8 1 -0.06 -0.03 -0.12 0.01 0.03 0.00 0.03 -0.06 0.11 9 6 0.05 0.10 0.04 0.01 -0.00 -0.01 -0.02 0.02 -0.01 10 7 -0.05 -0.05 -0.01 0.01 0.05 -0.02 0.00 -0.07 0.04 11 1 -0.07 -0.01 0.01 0.01 0.05 -0.01 -0.00 -0.06 0.02 12 6 -0.10 -0.06 -0.04 -0.01 -0.05 0.05 -0.01 0.03 -0.06 13 1 -0.16 -0.14 0.05 0.01 0.00 0.01 0.03 0.34 -0.24 14 1 -0.02 -0.01 -0.03 -0.13 -0.08 0.10 -0.19 -0.18 -0.23 15 1 -0.17 -0.06 -0.15 0.08 -0.14 0.09 0.15 0.04 0.20 16 8 -0.02 -0.05 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.00 17 1 -0.03 -0.01 0.06 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 18 6 0.05 -0.17 -0.14 0.00 0.01 0.01 -0.03 -0.00 -0.00 19 1 0.29 -0.23 -0.33 -0.01 0.01 0.03 -0.01 -0.01 -0.00 20 1 0.02 -0.09 -0.07 -0.01 0.00 0.01 -0.04 -0.00 -0.00 21 1 -0.17 -0.37 -0.17 0.02 0.02 0.02 -0.03 -0.01 -0.00 22 8 -0.16 0.08 0.18 0.02 -0.02 -0.01 -0.03 0.01 0.01 23 8 0.28 0.27 0.00 -0.01 0.00 -0.03 -0.01 0.04 -0.03 24 1 -0.02 -0.07 0.05 0.04 -0.04 0.06 0.12 0.10 -0.02 25 7 -0.02 -0.02 0.06 -0.04 -0.01 0.03 0.09 0.02 -0.06 26 1 -0.01 0.00 0.08 -0.10 -0.05 0.06 0.07 0.02 -0.04 27 6 0.06 0.04 0.00 0.04 0.03 0.01 -0.04 -0.06 0.00 28 1 0.12 0.08 -0.04 0.44 0.33 -0.22 0.17 0.08 -0.14 29 1 0.01 0.12 0.00 -0.42 0.07 -0.20 -0.36 -0.17 -0.18 30 1 0.10 -0.02 0.00 0.16 -0.25 0.42 -0.06 -0.14 0.36 13 14 15 A A A Frequencies -- 202.9536 213.7355 230.0537 Red. masses -- 1.3166 2.9175 1.3386 Frc consts -- 0.0320 0.0785 0.0417 IR Inten -- 12.1287 48.3737 1.3765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.08 -0.04 0.02 0.01 -0.03 -0.00 2 8 -0.02 0.02 0.03 -0.05 0.03 -0.02 -0.01 0.05 0.03 3 1 -0.01 -0.03 -0.02 -0.04 -0.03 0.07 0.06 0.02 0.02 4 1 -0.09 0.04 0.03 0.00 0.05 -0.03 -0.11 0.10 0.03 5 6 -0.03 0.03 -0.03 -0.13 0.10 -0.04 -0.00 0.00 0.08 6 1 0.04 -0.07 -0.02 -0.20 0.35 -0.08 0.12 -0.47 0.17 7 1 -0.11 0.09 0.07 -0.22 -0.02 -0.22 -0.11 0.31 0.52 8 1 -0.03 0.10 -0.17 -0.02 0.11 0.13 -0.03 0.22 -0.36 9 6 0.02 0.01 -0.02 0.11 0.02 -0.05 0.01 0.00 -0.01 10 7 -0.00 -0.04 0.02 -0.06 -0.05 0.01 0.03 -0.01 -0.03 11 1 0.00 -0.06 -0.00 -0.04 -0.12 0.00 0.02 0.03 -0.03 12 6 0.05 0.06 -0.02 -0.01 -0.02 0.02 -0.05 -0.03 -0.07 13 1 -0.01 -0.34 0.22 0.08 0.20 -0.16 -0.09 0.10 -0.10 14 1 0.45 0.32 0.03 -0.20 -0.16 -0.04 -0.14 -0.13 -0.14 15 1 -0.28 0.23 -0.34 0.16 -0.04 0.26 0.02 -0.09 -0.03 16 8 -0.01 -0.01 0.01 -0.07 -0.07 0.03 -0.03 -0.02 -0.04 17 1 -0.01 -0.01 0.00 -0.10 -0.06 0.00 -0.03 -0.02 -0.04 18 6 0.02 0.02 0.03 0.10 0.05 0.10 0.01 0.02 0.02 19 1 0.00 0.02 0.05 0.04 0.05 0.18 -0.01 0.02 0.03 20 1 -0.01 0.01 0.03 0.02 0.02 0.09 0.00 0.01 0.01 21 1 0.05 0.03 0.04 0.22 0.09 0.14 0.03 0.03 0.02 22 8 0.03 0.00 -0.01 0.14 0.01 -0.05 0.01 -0.00 -0.01 23 8 0.01 0.02 -0.03 0.07 0.05 -0.10 0.00 0.00 -0.01 24 1 0.04 -0.01 0.03 0.02 -0.15 0.09 0.06 -0.02 0.04 25 7 0.00 -0.03 0.00 -0.01 -0.07 0.10 0.04 -0.01 0.04 26 1 -0.02 -0.04 0.02 -0.03 -0.07 0.14 0.03 0.00 0.06 27 6 -0.05 -0.06 0.01 0.01 -0.00 -0.02 0.00 0.01 -0.00 28 1 0.10 0.04 -0.08 -0.09 -0.12 -0.01 -0.04 -0.05 -0.01 29 1 -0.24 -0.08 -0.09 0.13 0.11 0.07 0.04 0.03 0.02 30 1 -0.04 -0.13 0.22 -0.01 0.07 -0.21 -0.02 0.05 -0.06 16 17 18 A A A Frequencies -- 248.3115 291.1344 316.6837 Red. masses -- 3.9889 2.2429 2.7605 Frc consts -- 0.1449 0.1120 0.1631 IR Inten -- 137.8426 9.3644 28.9421 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.00 0.02 -0.05 -0.03 0.00 0.02 0.03 0.01 2 8 0.01 0.06 -0.07 0.02 0.07 -0.04 0.08 -0.10 0.00 3 1 0.13 -0.06 0.09 0.12 0.05 -0.04 -0.14 -0.16 0.05 4 1 0.18 -0.00 -0.07 -0.07 0.14 -0.05 0.50 -0.31 0.02 5 6 0.08 -0.04 -0.00 -0.01 -0.12 0.15 -0.00 0.10 0.14 6 1 0.07 0.05 -0.02 -0.22 0.08 0.16 -0.20 0.23 0.17 7 1 0.14 -0.11 -0.09 0.24 -0.28 -0.06 0.04 0.04 0.06 8 1 0.06 -0.12 0.09 -0.00 -0.30 0.49 0.10 0.09 0.33 9 6 -0.10 0.04 -0.06 0.03 -0.01 -0.00 0.01 0.01 -0.01 10 7 0.03 0.04 0.01 -0.02 0.07 -0.07 0.02 -0.13 0.09 11 1 0.02 0.05 0.02 -0.02 0.10 -0.08 -0.00 -0.03 0.10 12 6 0.02 0.01 0.03 -0.07 -0.02 -0.04 -0.10 -0.01 -0.08 13 1 0.01 -0.05 0.07 -0.14 -0.22 0.12 -0.22 0.03 0.00 14 1 0.05 0.04 0.06 0.07 0.11 0.04 0.02 -0.04 -0.24 15 1 -0.00 0.00 -0.02 -0.18 -0.04 -0.25 -0.20 0.06 -0.16 16 8 0.06 0.05 0.01 -0.10 -0.06 -0.03 -0.02 0.15 -0.13 17 1 0.08 0.05 0.00 -0.12 -0.05 -0.06 -0.00 0.09 -0.08 18 6 -0.14 0.03 0.00 0.04 0.02 0.03 0.01 0.01 0.01 19 1 -0.15 0.03 0.04 0.00 0.03 0.05 -0.01 0.01 0.03 20 1 -0.19 0.02 -0.00 0.04 0.02 0.03 -0.00 0.01 0.01 21 1 -0.09 0.04 0.02 0.07 0.04 0.04 0.03 0.02 0.02 22 8 -0.10 -0.04 0.01 0.03 0.00 -0.01 0.01 -0.00 -0.00 23 8 -0.09 0.12 -0.15 0.03 -0.01 0.00 0.01 0.01 -0.02 24 1 0.28 -0.28 0.27 0.13 0.10 0.03 -0.07 -0.04 -0.02 25 7 0.13 -0.16 0.22 0.10 0.05 0.00 -0.03 -0.03 -0.00 26 1 0.04 -0.14 0.38 0.10 0.06 0.02 0.01 -0.00 -0.02 27 6 0.01 -0.08 -0.02 -0.00 0.02 0.01 -0.00 -0.03 -0.01 28 1 -0.06 -0.28 -0.13 -0.02 -0.02 -0.01 0.02 0.00 -0.02 29 1 0.04 0.07 0.04 -0.03 -0.03 -0.02 -0.03 -0.01 -0.02 30 1 -0.07 0.06 -0.16 -0.06 0.07 0.06 0.00 -0.04 0.02 19 20 21 A A A Frequencies -- 331.9580 387.0670 472.5595 Red. masses -- 2.6453 3.9469 2.4997 Frc consts -- 0.1717 0.3484 0.3289 IR Inten -- 13.4194 452.6854 74.3885 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 -0.02 -0.06 0.07 -0.05 0.02 0.04 0.08 2 8 -0.04 -0.02 0.09 0.21 -0.15 0.22 -0.08 0.04 -0.01 3 1 -0.05 0.00 0.02 -0.41 -0.46 0.15 0.08 0.09 0.09 4 1 -0.36 0.16 0.07 0.07 0.20 0.11 0.44 -0.25 0.02 5 6 0.06 0.18 0.02 -0.03 -0.05 -0.07 0.05 -0.01 -0.07 6 1 -0.09 0.45 -0.01 0.07 -0.16 -0.08 0.28 0.02 -0.15 7 1 -0.03 0.04 -0.18 0.05 -0.02 -0.03 0.01 -0.06 -0.15 8 1 0.20 0.20 0.23 -0.14 -0.12 -0.14 -0.10 -0.10 -0.18 9 6 -0.02 -0.00 0.00 -0.00 0.00 -0.03 -0.01 -0.08 -0.05 10 7 0.11 0.08 -0.06 -0.02 0.17 -0.10 0.11 0.01 0.05 11 1 0.10 0.14 -0.01 -0.03 0.21 -0.16 0.10 0.09 0.01 12 6 -0.08 -0.07 -0.11 -0.00 0.05 0.03 -0.00 -0.02 -0.03 13 1 -0.26 -0.13 0.07 0.05 -0.00 0.01 -0.13 0.06 0.04 14 1 -0.05 -0.04 -0.09 -0.10 0.09 0.20 -0.03 -0.08 -0.10 15 1 -0.13 -0.18 -0.33 0.09 -0.06 0.04 -0.00 -0.08 -0.11 16 8 0.05 -0.13 0.03 -0.10 0.00 -0.07 -0.10 -0.02 0.02 17 1 0.05 -0.12 -0.00 -0.09 -0.03 -0.07 -0.09 -0.07 -0.03 18 6 -0.03 -0.00 -0.01 -0.00 0.04 0.04 -0.01 0.08 0.07 19 1 -0.02 -0.00 -0.02 -0.08 0.06 0.09 -0.28 0.19 0.16 20 1 -0.02 -0.00 -0.01 -0.04 0.05 0.05 0.01 0.12 0.11 21 1 -0.04 -0.01 -0.02 0.10 0.07 0.09 0.26 0.18 0.16 22 8 -0.02 -0.00 0.00 -0.02 -0.01 -0.02 -0.14 -0.00 -0.03 23 8 -0.02 -0.00 0.01 0.04 0.02 -0.04 0.14 -0.04 0.02 24 1 -0.06 -0.08 0.01 -0.10 -0.08 0.01 -0.12 0.01 -0.09 25 7 -0.07 -0.04 0.02 -0.03 -0.06 0.05 0.01 0.01 -0.02 26 1 -0.07 -0.05 0.02 0.07 0.05 0.01 0.09 0.04 -0.07 27 6 0.00 -0.01 -0.00 0.01 -0.04 -0.01 -0.01 0.00 -0.00 28 1 0.01 0.01 0.00 0.04 -0.01 -0.04 0.00 -0.00 -0.02 29 1 0.02 0.04 0.02 -0.04 0.04 -0.01 -0.03 -0.02 -0.02 30 1 0.04 -0.04 -0.05 -0.00 -0.01 0.02 -0.01 -0.01 0.02 22 23 24 A A A Frequencies -- 492.1049 530.9151 571.4778 Red. masses -- 2.1889 2.0749 2.5100 Frc consts -- 0.3123 0.3446 0.4830 IR Inten -- 19.9554 76.5025 9.2811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.07 -0.04 -0.06 -0.05 -0.04 -0.09 0.13 2 8 -0.05 0.03 0.04 -0.07 -0.00 0.07 -0.01 -0.13 -0.02 3 1 0.01 0.00 0.17 0.06 -0.02 0.27 0.07 -0.02 -0.19 4 1 0.61 -0.17 0.03 0.59 -0.01 -0.01 -0.48 -0.21 0.07 5 6 -0.00 -0.02 -0.05 -0.10 -0.00 0.04 -0.14 -0.04 -0.02 6 1 0.18 0.01 -0.11 -0.26 0.03 0.08 0.03 0.12 -0.11 7 1 -0.04 -0.06 -0.10 -0.16 0.03 0.08 -0.40 -0.12 -0.14 8 1 -0.11 -0.08 -0.13 0.05 0.11 0.09 -0.13 0.01 -0.10 9 6 0.01 0.06 0.05 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 10 7 0.09 0.05 0.00 -0.05 0.03 -0.11 0.11 0.06 -0.03 11 1 0.07 0.14 -0.08 -0.06 0.04 -0.15 0.08 0.17 -0.18 12 6 0.00 -0.01 -0.03 0.03 -0.03 -0.05 0.04 -0.04 -0.07 13 1 -0.09 0.03 0.02 0.09 -0.10 -0.07 -0.09 -0.00 0.01 14 1 -0.03 -0.05 -0.06 0.00 0.02 0.06 -0.01 -0.08 -0.10 15 1 0.02 -0.08 -0.10 0.05 -0.04 -0.02 0.05 -0.14 -0.17 16 8 -0.10 -0.03 0.00 0.14 0.03 0.06 0.00 0.15 0.03 17 1 -0.11 -0.09 -0.03 0.15 0.11 0.14 -0.00 0.17 0.06 18 6 0.02 -0.07 -0.06 -0.01 0.01 0.01 0.00 -0.00 -0.00 19 1 0.27 -0.17 -0.14 -0.07 0.04 0.02 0.01 -0.00 -0.00 20 1 0.02 -0.11 -0.10 -0.01 0.02 0.02 0.00 -0.00 -0.00 21 1 -0.23 -0.16 -0.15 0.04 0.03 0.03 0.00 -0.00 -0.00 22 8 0.13 0.01 0.03 -0.03 0.00 -0.01 -0.00 0.00 0.00 23 8 -0.13 0.03 -0.00 0.02 -0.01 -0.00 -0.01 -0.01 -0.01 24 1 -0.16 -0.03 -0.09 -0.27 0.01 -0.17 0.31 0.09 0.14 25 7 0.02 -0.01 0.01 0.07 0.01 0.01 0.07 0.04 0.00 26 1 0.13 0.05 -0.06 0.28 0.14 -0.12 -0.04 0.01 0.10 27 6 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.01 0.03 0.02 28 1 0.02 -0.03 -0.04 0.02 -0.03 -0.06 -0.02 0.00 0.02 29 1 -0.04 -0.02 -0.03 -0.07 -0.04 -0.05 0.03 0.00 0.02 30 1 -0.02 -0.01 0.03 -0.04 0.03 0.07 -0.02 0.07 0.01 25 26 27 A A A Frequencies -- 594.3913 619.7560 664.2318 Red. masses -- 4.0455 2.5158 1.2690 Frc consts -- 0.8421 0.5693 0.3299 IR Inten -- 55.9588 7.8943 70.2468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.21 -0.05 -0.00 -0.01 0.01 -0.00 0.03 -0.03 2 8 0.13 0.10 -0.02 0.04 0.02 -0.01 -0.05 -0.01 0.06 3 1 -0.15 -0.04 -0.06 0.02 0.02 0.02 -0.18 -0.00 -0.19 4 1 -0.00 0.15 -0.02 -0.04 0.07 -0.02 0.34 -0.23 0.09 5 6 -0.06 -0.03 0.02 -0.01 -0.01 0.00 0.01 0.01 -0.00 6 1 -0.03 -0.19 0.05 -0.00 0.00 -0.00 -0.03 -0.03 0.02 7 1 0.34 -0.03 0.03 -0.02 -0.01 -0.00 0.09 0.03 0.03 8 1 -0.30 -0.29 0.08 -0.01 -0.00 0.00 0.01 -0.01 0.02 9 6 0.02 0.03 -0.03 -0.03 -0.20 0.20 0.01 -0.01 0.01 10 7 0.06 -0.10 -0.04 0.01 -0.01 0.00 -0.03 0.01 -0.03 11 1 0.07 -0.13 -0.10 -0.01 0.06 -0.04 -0.00 -0.09 0.03 12 6 0.08 -0.13 -0.16 0.01 -0.00 -0.01 0.00 -0.01 -0.01 13 1 -0.02 -0.05 -0.12 0.00 -0.00 -0.00 0.03 -0.02 -0.02 14 1 0.06 -0.18 -0.23 0.01 -0.01 -0.01 -0.01 0.01 0.03 15 1 0.06 -0.15 -0.20 0.01 -0.01 -0.01 0.01 -0.00 0.01 16 8 -0.00 0.07 0.24 0.00 0.01 0.01 0.01 -0.03 0.01 17 1 -0.01 0.08 0.28 -0.01 0.08 -0.04 0.02 -0.03 0.01 18 6 0.01 0.00 -0.00 0.09 -0.04 0.04 0.03 -0.01 0.01 19 1 0.05 -0.03 0.04 -0.16 0.18 -0.23 0.02 0.01 -0.01 20 1 -0.10 -0.01 0.01 0.79 0.02 -0.02 0.08 -0.00 0.00 21 1 0.04 -0.04 0.04 -0.13 0.22 -0.19 0.02 0.01 -0.01 22 8 -0.01 0.00 0.01 -0.04 0.10 -0.05 -0.02 0.01 0.00 23 8 -0.01 -0.02 -0.00 -0.04 0.04 -0.11 -0.01 0.00 -0.02 24 1 -0.01 -0.09 0.04 -0.10 -0.03 -0.02 0.64 0.04 0.27 25 7 -0.11 -0.05 -0.00 -0.03 -0.02 0.02 0.02 0.04 -0.05 26 1 -0.18 -0.09 0.03 0.01 -0.04 -0.03 -0.35 -0.14 0.21 27 6 -0.00 -0.03 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 28 1 0.00 0.03 0.03 0.01 -0.00 -0.02 -0.07 0.02 0.09 29 1 0.03 0.03 0.02 -0.01 0.03 0.00 0.07 -0.09 0.01 30 1 0.05 -0.08 -0.06 0.01 -0.02 -0.02 -0.03 0.04 0.02 28 29 30 A A A Frequencies -- 674.2778 711.7702 839.8519 Red. masses -- 5.0364 2.3126 2.2155 Frc consts -- 1.3491 0.6903 0.9207 IR Inten -- 82.0966 376.4280 129.6926 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 -0.02 0.12 -0.05 0.01 0.07 -0.10 2 8 0.00 -0.01 -0.01 -0.13 -0.12 -0.02 -0.02 0.02 -0.02 3 1 0.07 0.01 0.06 -0.36 -0.43 0.02 -0.16 -0.11 -0.05 4 1 -0.09 0.05 -0.02 -0.31 0.04 -0.06 -0.00 0.08 -0.04 5 6 0.04 0.01 -0.00 0.07 0.06 -0.02 -0.15 -0.04 -0.03 6 1 0.04 0.03 -0.01 0.07 -0.07 0.02 -0.32 -0.15 0.05 7 1 -0.00 0.01 -0.00 0.33 0.08 0.01 -0.01 -0.00 0.04 8 1 0.06 0.04 -0.01 -0.04 -0.08 0.03 -0.17 -0.09 0.06 9 6 0.12 0.10 -0.11 -0.01 -0.00 0.02 -0.00 0.00 -0.00 10 7 -0.01 0.01 0.00 -0.02 -0.07 0.01 0.13 -0.05 0.11 11 1 0.01 -0.03 0.01 -0.01 -0.06 0.02 -0.06 0.66 -0.31 12 6 -0.01 0.01 0.01 0.01 -0.02 -0.02 -0.03 0.06 0.08 13 1 -0.00 0.00 0.01 0.02 0.00 -0.05 -0.18 0.16 0.17 14 1 -0.01 0.02 0.02 0.03 -0.02 -0.04 -0.05 -0.01 -0.01 15 1 -0.01 0.02 0.02 -0.01 0.03 0.01 -0.04 0.01 -0.01 16 8 -0.00 -0.00 -0.02 -0.04 -0.01 0.05 0.07 -0.07 -0.05 17 1 -0.02 0.05 0.06 -0.03 -0.04 0.04 0.10 -0.14 0.07 18 6 0.33 -0.03 0.04 0.00 -0.00 0.01 0.01 0.00 0.00 19 1 0.46 -0.15 0.18 0.00 0.01 -0.02 0.02 -0.01 0.01 20 1 -0.04 -0.05 0.08 0.07 -0.00 -0.01 -0.01 -0.00 0.00 21 1 0.52 -0.15 0.19 -0.04 0.01 -0.02 0.02 -0.01 0.01 22 8 -0.24 0.11 0.14 0.01 0.01 -0.01 -0.01 0.00 -0.00 23 8 -0.20 -0.14 -0.11 -0.01 0.02 -0.02 -0.01 -0.01 0.00 24 1 -0.17 -0.01 -0.08 -0.07 0.17 -0.05 0.10 0.03 0.06 25 7 0.01 -0.00 0.02 0.15 0.04 0.04 0.01 -0.00 0.00 26 1 0.10 0.02 -0.07 0.38 0.23 -0.08 0.02 0.04 0.02 27 6 0.00 0.00 0.00 0.02 0.03 0.02 0.00 -0.00 0.00 28 1 0.02 -0.02 -0.03 0.01 -0.07 -0.07 -0.00 -0.00 0.00 29 1 -0.03 0.02 -0.01 -0.07 0.03 -0.03 -0.00 0.01 0.00 30 1 -0.00 0.00 -0.00 -0.12 0.20 0.12 -0.01 0.02 0.01 31 32 33 A A A Frequencies -- 871.2555 885.4052 945.8830 Red. masses -- 1.2031 1.2656 6.0545 Frc consts -- 0.5381 0.5845 3.1916 IR Inten -- 29.4308 180.4728 6.5756 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 -0.03 -0.04 0.01 0.02 0.01 -0.00 2 8 -0.02 -0.05 -0.01 -0.01 -0.05 -0.01 -0.00 0.00 -0.00 3 1 -0.03 0.05 0.13 0.04 0.13 0.09 0.03 -0.02 0.03 4 1 0.15 0.61 -0.26 0.17 0.60 -0.25 -0.01 -0.02 0.00 5 6 -0.07 -0.03 0.01 0.09 0.02 0.01 -0.02 -0.01 0.00 6 1 -0.00 0.00 -0.02 0.15 0.11 -0.03 -0.02 0.00 -0.00 7 1 -0.09 -0.04 -0.01 -0.02 0.01 -0.01 -0.05 -0.01 -0.00 8 1 -0.13 -0.06 -0.03 0.15 0.10 -0.03 -0.02 -0.00 -0.01 9 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.28 0.06 -0.07 10 7 0.05 0.03 0.02 -0.02 -0.05 0.01 -0.00 0.01 0.00 11 1 0.20 -0.47 0.35 -0.16 0.46 -0.33 0.01 -0.04 0.11 12 6 0.00 0.01 0.02 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 13 1 -0.12 0.08 0.08 0.06 -0.03 -0.04 0.01 -0.01 -0.02 14 1 -0.02 -0.04 -0.04 0.02 0.02 0.01 0.01 -0.01 -0.01 15 1 -0.02 -0.03 -0.06 0.00 0.04 0.04 0.01 -0.01 -0.01 16 8 0.01 -0.00 -0.02 -0.04 0.04 0.03 0.02 0.01 0.01 17 1 0.00 0.06 -0.07 -0.05 -0.01 0.08 0.05 -0.04 -0.12 18 6 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.30 -0.06 0.05 19 1 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.38 -0.07 0.03 20 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.43 -0.04 0.06 21 1 -0.01 0.01 -0.00 0.02 -0.01 0.01 0.43 -0.02 0.09 22 8 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.06 -0.22 -0.21 23 8 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.06 0.23 0.21 24 1 0.04 -0.08 -0.02 0.14 -0.11 0.03 -0.01 -0.05 -0.02 25 7 0.01 0.02 -0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 26 1 -0.08 -0.04 0.04 -0.11 -0.03 0.08 0.03 0.12 0.07 27 6 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 28 1 -0.04 -0.00 0.04 -0.03 0.03 0.06 -0.00 0.04 0.04 29 1 0.01 -0.10 -0.04 0.03 -0.10 -0.02 0.03 -0.06 -0.01 30 1 -0.04 0.04 0.06 0.00 -0.03 0.03 0.02 -0.04 0.01 34 35 36 A A A Frequencies -- 1015.5640 1028.6478 1031.8919 Red. masses -- 1.0770 1.4089 1.4605 Frc consts -- 0.6544 0.8783 0.9163 IR Inten -- 75.3976 24.1717 13.6241 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.03 0.02 0.03 0.00 -0.01 -0.00 2 8 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 1 0.04 0.00 -0.12 0.01 0.01 0.00 0.01 0.03 -0.00 4 1 0.12 0.17 -0.07 -0.02 0.01 -0.00 0.00 0.01 -0.01 5 6 -0.00 -0.01 0.02 -0.05 0.07 0.11 0.01 -0.01 -0.01 6 1 0.08 0.05 -0.02 0.54 0.06 -0.07 -0.06 -0.01 0.01 7 1 -0.06 -0.03 -0.02 0.00 -0.15 -0.20 0.01 0.02 0.02 8 1 -0.02 0.00 -0.04 -0.53 -0.25 -0.13 0.06 0.03 0.02 9 6 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 10 7 -0.00 -0.00 0.00 -0.04 -0.01 -0.01 0.00 0.00 -0.00 11 1 -0.00 -0.01 0.02 -0.08 0.11 0.01 0.01 -0.04 0.01 12 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.17 -0.09 -0.14 -0.02 0.01 0.02 14 1 0.01 0.00 -0.00 0.06 0.05 0.03 -0.01 -0.01 -0.00 15 1 -0.00 0.01 0.01 -0.01 0.08 0.10 0.00 -0.01 -0.02 16 8 0.00 -0.00 -0.00 0.06 -0.02 -0.06 -0.01 0.01 0.00 17 1 -0.00 0.02 -0.02 0.10 -0.28 0.21 0.02 -0.13 0.11 18 6 0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 0.12 0.12 19 1 -0.01 -0.00 0.01 0.04 -0.01 0.00 0.64 -0.15 -0.07 20 1 -0.01 0.01 0.00 -0.02 -0.01 -0.01 0.01 -0.18 -0.16 21 1 0.03 -0.01 0.01 -0.03 -0.01 -0.00 -0.63 -0.08 -0.14 22 8 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.05 -0.02 -0.04 23 8 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.05 -0.04 -0.02 24 1 0.09 0.58 0.18 -0.01 -0.07 -0.02 -0.01 0.02 -0.00 25 7 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 1 0.06 -0.08 -0.16 -0.01 -0.00 0.01 -0.02 -0.04 -0.03 27 6 -0.02 -0.05 0.04 0.00 0.01 -0.00 0.00 -0.00 0.01 28 1 0.18 -0.12 -0.27 -0.02 0.01 0.03 0.01 -0.04 -0.03 29 1 -0.10 0.47 0.15 0.01 -0.04 -0.01 -0.02 0.03 0.00 30 1 0.10 -0.10 -0.32 -0.01 0.01 0.03 -0.01 0.02 -0.01 37 38 39 A A A Frequencies -- 1054.3450 1063.1658 1069.8932 Red. masses -- 1.1550 1.1674 1.9628 Frc consts -- 0.7565 0.7775 1.3238 IR Inten -- 146.0217 49.6433 11.5188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.02 -0.01 -0.02 0.00 -0.00 -0.01 0.01 2 8 -0.00 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 3 1 -0.01 -0.12 0.00 0.19 -0.23 0.01 -0.04 0.11 0.01 4 1 0.01 -0.02 0.01 0.03 0.05 -0.02 -0.01 -0.02 0.01 5 6 -0.00 -0.01 0.05 0.00 0.01 -0.01 -0.00 0.02 -0.00 6 1 0.17 0.11 -0.04 -0.04 -0.03 0.01 0.03 -0.03 0.00 7 1 -0.17 -0.08 -0.06 0.06 0.02 0.02 0.07 0.01 -0.01 8 1 -0.06 0.01 -0.09 0.02 -0.00 0.02 -0.05 -0.04 0.01 9 6 0.01 0.01 -0.02 0.01 0.02 -0.03 0.04 0.15 -0.15 10 7 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 11 1 -0.04 0.10 -0.04 0.04 -0.10 0.03 -0.01 0.03 -0.05 12 6 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.01 0.00 13 1 0.05 -0.02 -0.04 -0.04 0.03 0.03 -0.00 -0.00 0.01 14 1 0.01 0.02 0.02 -0.01 -0.01 -0.02 -0.01 0.00 0.01 15 1 -0.00 0.02 0.04 -0.01 -0.01 -0.02 0.00 -0.01 -0.00 16 8 0.02 -0.05 0.02 -0.00 0.01 -0.01 0.00 -0.00 -0.00 17 1 -0.06 0.62 -0.58 0.02 -0.23 0.23 -0.00 0.02 0.01 18 6 -0.01 0.02 0.03 -0.01 -0.02 0.02 -0.05 -0.11 0.11 19 1 0.09 -0.01 -0.03 -0.07 0.04 -0.06 -0.27 0.16 -0.31 20 1 0.03 -0.03 -0.03 0.14 -0.01 0.01 0.65 -0.03 0.04 21 1 -0.13 0.01 -0.04 -0.06 0.06 -0.04 -0.26 0.30 -0.18 22 8 -0.01 -0.02 0.02 0.00 0.01 0.00 -0.00 -0.02 0.03 23 8 0.01 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 0.03 24 1 0.06 -0.01 0.02 0.13 0.05 0.06 -0.06 0.04 0.00 25 7 0.00 -0.02 -0.01 0.01 -0.04 -0.02 -0.02 0.05 0.03 26 1 0.09 0.17 0.07 0.20 0.36 0.15 -0.08 -0.07 -0.03 27 6 -0.02 0.01 -0.01 -0.08 0.02 -0.02 0.04 -0.05 -0.02 28 1 -0.01 0.15 0.11 0.02 0.43 0.24 0.02 -0.18 -0.11 29 1 0.07 -0.02 0.03 0.19 0.04 0.12 -0.05 -0.03 -0.06 30 1 0.07 -0.11 -0.01 0.24 -0.38 -0.11 -0.06 0.07 -0.00 40 41 42 A A A Frequencies -- 1078.1000 1084.6451 1135.4460 Red. masses -- 2.7817 1.6952 1.7030 Frc consts -- 1.9049 1.1750 1.2936 IR Inten -- 9.9108 54.3629 43.9975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.03 -0.02 -0.11 0.06 -0.08 -0.02 -0.05 2 8 -0.02 -0.02 -0.00 0.00 -0.02 0.01 0.01 0.01 0.00 3 1 0.06 0.10 0.08 0.12 0.09 -0.01 -0.03 -0.04 -0.01 4 1 -0.03 -0.02 0.00 0.06 0.09 -0.03 -0.02 -0.11 0.05 5 6 -0.02 0.08 -0.04 -0.03 0.13 -0.06 0.05 0.01 0.07 6 1 -0.01 -0.19 0.04 -0.02 -0.29 0.06 0.33 0.16 -0.05 7 1 0.38 0.09 0.01 0.61 0.15 0.02 -0.09 -0.09 -0.09 8 1 -0.19 -0.17 0.11 -0.28 -0.26 0.18 -0.01 0.06 -0.13 9 6 -0.01 -0.04 0.04 -0.00 0.00 -0.00 -0.01 0.00 0.01 10 7 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.09 -0.09 11 1 0.01 -0.02 -0.06 -0.00 -0.00 -0.11 0.05 -0.26 -0.26 12 6 0.00 0.02 0.01 0.01 0.03 0.02 0.01 0.13 0.08 13 1 -0.04 0.01 0.05 -0.08 0.01 0.09 -0.36 0.16 0.38 14 1 -0.04 -0.01 0.01 -0.07 -0.02 0.01 -0.31 -0.06 0.08 15 1 0.02 -0.04 -0.04 0.04 -0.08 -0.07 0.10 -0.28 -0.30 16 8 0.01 -0.00 -0.00 0.02 0.00 -0.01 0.02 0.00 0.01 17 1 -0.01 0.17 -0.12 -0.03 0.30 -0.21 0.01 0.02 0.12 18 6 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 0.09 -0.05 0.08 0.02 -0.01 -0.00 0.00 -0.00 0.01 20 1 -0.17 0.00 -0.02 0.00 -0.01 -0.00 -0.01 0.00 0.00 21 1 0.03 -0.08 0.04 -0.01 -0.00 -0.00 0.02 -0.01 0.01 22 8 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 23 8 0.01 0.00 -0.01 0.00 0.00 0.01 -0.00 0.01 0.00 24 1 -0.03 0.18 0.13 0.01 -0.06 -0.05 -0.01 0.00 -0.00 25 7 -0.06 0.20 0.12 0.02 -0.08 -0.05 -0.00 0.00 0.00 26 1 -0.01 0.32 0.16 -0.02 -0.16 -0.07 -0.00 0.00 -0.00 27 6 0.05 -0.21 -0.15 -0.03 0.08 0.06 0.01 0.00 0.00 28 1 0.06 -0.04 0.01 -0.00 0.03 -0.02 -0.00 -0.03 -0.01 29 1 0.16 -0.24 -0.10 -0.06 0.14 0.07 -0.01 -0.01 -0.01 30 1 0.15 -0.35 -0.13 -0.01 0.07 -0.01 -0.02 0.04 0.01 43 44 45 A A A Frequencies -- 1153.6279 1204.9057 1320.1525 Red. masses -- 1.3420 2.5988 1.4623 Frc consts -- 1.0523 2.2229 1.5016 IR Inten -- 8.5820 5.8420 184.2733 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.01 -0.01 0.04 0.04 -0.03 -0.02 0.01 2 8 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.01 0.00 3 1 -0.00 0.00 0.00 -0.03 -0.03 -0.00 0.25 -0.11 -0.03 4 1 -0.01 0.03 -0.02 -0.00 0.06 -0.03 0.05 0.05 -0.02 5 6 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 6 1 -0.07 -0.02 0.01 -0.04 0.02 0.01 0.04 0.01 -0.01 7 1 -0.03 0.01 0.02 -0.04 0.01 0.02 0.06 0.01 0.01 8 1 0.00 -0.01 0.02 0.03 0.01 0.01 0.03 0.02 0.02 9 6 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 10 7 0.01 -0.04 0.07 -0.19 0.08 0.15 0.01 0.01 0.01 11 1 0.01 -0.02 0.08 -0.23 0.14 0.00 0.03 -0.03 0.04 12 6 -0.02 0.08 -0.12 0.22 -0.04 -0.07 -0.00 -0.01 -0.01 13 1 0.17 -0.39 -0.04 -0.27 0.12 0.25 0.01 -0.02 -0.01 14 1 -0.36 0.27 0.55 -0.09 -0.32 -0.26 0.00 0.02 0.03 15 1 0.38 -0.35 -0.02 0.20 -0.37 -0.51 -0.00 0.03 0.04 16 8 -0.01 0.01 0.00 0.03 -0.04 -0.06 0.01 -0.01 -0.01 17 1 0.01 -0.05 -0.02 0.06 -0.09 -0.06 -0.02 0.04 0.07 18 6 -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 0.01 -0.01 -0.00 20 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 21 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 22 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 24 1 -0.00 0.01 0.00 0.02 0.01 0.01 0.18 0.44 0.27 25 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.11 -0.09 -0.00 26 1 0.01 0.01 0.00 0.02 0.02 0.00 0.26 0.36 0.01 27 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.10 0.06 -0.02 28 1 0.00 0.02 0.00 -0.01 -0.00 0.01 -0.18 -0.26 0.03 29 1 0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.10 -0.30 -0.23 30 1 0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.09 0.23 0.23 46 47 48 A A A Frequencies -- 1358.1370 1368.1761 1370.1160 Red. masses -- 1.3598 1.7252 1.3459 Frc consts -- 1.4778 1.9027 1.4886 IR Inten -- 9.0502 102.3003 50.1543 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.00 0.17 0.03 0.03 -0.05 -0.01 -0.00 2 8 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 3 1 -0.12 0.19 -0.12 0.11 0.02 0.02 -0.08 0.05 -0.03 4 1 0.03 0.02 -0.01 0.03 0.04 -0.02 -0.00 -0.01 0.00 5 6 0.00 0.00 -0.00 0.03 0.02 -0.01 -0.01 -0.01 0.00 6 1 -0.08 -0.03 0.03 -0.33 -0.14 0.13 0.10 0.05 -0.05 7 1 -0.09 -0.01 -0.01 -0.36 -0.00 -0.03 0.12 0.00 0.02 8 1 -0.08 -0.07 -0.00 -0.29 -0.28 0.01 0.10 0.09 0.00 9 6 0.02 -0.00 -0.00 -0.03 0.02 0.01 -0.06 0.01 -0.01 10 7 -0.02 -0.02 -0.03 -0.05 -0.05 -0.07 0.02 0.01 0.02 11 1 -0.03 0.02 -0.05 -0.07 -0.02 -0.18 0.02 0.01 0.04 12 6 0.00 0.01 0.02 -0.00 0.04 0.05 -0.00 -0.01 -0.01 13 1 0.01 0.00 0.01 0.07 -0.04 0.02 -0.01 0.01 -0.01 14 1 -0.01 -0.03 -0.04 -0.04 -0.11 -0.14 0.02 0.03 0.03 15 1 -0.00 -0.03 -0.05 -0.02 -0.08 -0.14 0.01 0.02 0.04 16 8 -0.01 0.01 0.02 -0.04 0.04 0.05 0.02 -0.01 -0.01 17 1 0.01 -0.06 -0.08 0.06 -0.23 -0.28 -0.03 0.06 0.08 18 6 0.02 -0.00 0.01 -0.05 0.01 -0.01 -0.12 0.02 -0.02 19 1 -0.09 0.06 -0.02 0.19 -0.13 0.04 0.42 -0.28 0.08 20 1 -0.11 -0.02 0.01 0.24 0.04 -0.02 0.53 0.06 -0.07 21 1 -0.09 0.01 -0.06 0.20 -0.01 0.13 0.43 -0.05 0.28 22 8 -0.01 -0.01 -0.01 0.01 0.02 0.02 0.02 0.02 0.03 23 8 -0.01 0.01 0.01 0.02 -0.02 -0.02 0.02 -0.03 -0.02 24 1 -0.19 0.49 0.09 0.08 -0.06 0.02 -0.07 0.12 0.01 25 7 0.04 -0.05 0.07 -0.03 -0.01 -0.02 0.02 -0.01 0.02 26 1 -0.01 -0.45 -0.23 0.06 0.19 0.06 -0.03 -0.18 -0.08 27 6 -0.03 0.05 -0.10 0.02 0.00 0.03 -0.02 0.01 -0.03 28 1 -0.17 0.20 0.21 0.01 -0.11 -0.06 -0.04 0.08 0.06 29 1 0.21 -0.18 -0.05 -0.07 -0.03 -0.03 0.08 -0.02 0.01 30 1 0.03 -0.13 0.25 0.01 0.04 -0.05 0.01 -0.05 0.07 49 50 51 A A A Frequencies -- 1411.7077 1429.4044 1460.1807 Red. masses -- 2.3255 1.5444 1.5868 Frc consts -- 2.7306 1.8591 1.9934 IR Inten -- 166.5945 120.6760 271.2746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.22 0.11 0.01 -0.00 -0.03 0.00 0.01 2 8 0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 3 1 -0.01 -0.00 -0.01 0.03 0.03 -0.01 -0.02 0.01 -0.01 4 1 -0.02 0.08 -0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 5 6 0.01 -0.05 -0.06 -0.15 -0.06 0.01 0.02 0.01 -0.01 6 1 -0.03 0.24 -0.11 0.33 0.16 -0.19 0.02 -0.01 -0.00 7 1 -0.01 0.26 0.37 0.56 -0.03 0.07 -0.12 0.06 0.06 8 1 0.11 -0.06 0.18 0.29 0.38 -0.03 -0.02 -0.10 0.10 9 6 -0.01 -0.03 -0.03 -0.02 0.02 0.01 -0.16 0.04 0.02 10 7 0.00 -0.02 -0.04 -0.03 -0.02 -0.03 0.01 0.00 0.00 11 1 0.06 -0.25 -0.46 -0.05 0.02 -0.06 0.01 -0.03 -0.04 12 6 -0.08 0.04 0.03 0.00 0.02 0.02 0.01 -0.02 -0.02 13 1 0.26 -0.20 -0.15 0.04 -0.02 0.01 -0.12 0.06 0.05 14 1 0.11 -0.04 -0.23 -0.03 -0.06 -0.07 -0.01 0.06 0.12 15 1 0.06 -0.19 -0.05 -0.01 -0.04 -0.07 -0.01 0.10 0.10 16 8 0.09 -0.06 -0.07 -0.03 0.03 0.04 0.01 -0.00 -0.00 17 1 0.02 -0.11 -0.08 0.11 -0.26 -0.33 0.03 -0.05 -0.05 18 6 0.01 0.01 0.01 0.01 -0.01 -0.00 0.05 -0.06 -0.00 19 1 -0.02 0.03 -0.04 -0.00 -0.00 0.01 0.21 -0.11 -0.05 20 1 -0.03 -0.05 -0.04 -0.04 0.04 0.05 -0.29 0.33 0.39 21 1 -0.02 -0.02 0.00 -0.01 0.05 -0.04 -0.02 0.56 -0.30 22 8 -0.00 0.01 0.01 0.00 0.01 0.01 0.03 0.03 0.03 23 8 -0.00 0.01 0.01 0.01 -0.02 -0.01 0.05 -0.06 -0.05 24 1 -0.00 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.01 0.00 25 7 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.01 26 1 -0.00 -0.02 -0.00 0.02 0.04 0.01 -0.01 -0.04 -0.03 27 6 0.00 -0.01 -0.00 0.00 0.01 0.01 -0.01 0.02 0.00 28 1 0.00 0.02 0.02 -0.01 -0.05 -0.03 -0.00 -0.05 -0.07 29 1 0.01 0.05 0.02 -0.01 -0.05 -0.02 0.05 -0.09 -0.00 30 1 -0.03 0.02 0.04 0.03 -0.03 -0.02 0.06 -0.07 -0.01 52 53 54 A A A Frequencies -- 1464.6164 1466.7700 1474.2636 Red. masses -- 1.2700 1.1515 1.1742 Frc consts -- 1.6051 1.4596 1.5037 IR Inten -- 153.2107 29.6837 34.7093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.02 -0.02 -0.03 0.02 -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 1 0.01 -0.01 0.00 0.02 -0.01 0.01 0.08 0.05 0.01 4 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 0.01 -0.00 5 6 -0.00 -0.00 -0.01 0.01 0.01 0.03 -0.01 0.00 -0.01 6 1 0.02 0.04 -0.02 -0.18 -0.06 0.10 0.08 -0.05 -0.02 7 1 -0.01 0.04 0.06 0.14 -0.17 -0.23 -0.04 0.02 0.02 8 1 -0.00 -0.02 0.03 -0.01 0.15 -0.29 0.03 -0.02 0.11 9 6 0.11 0.01 0.02 -0.03 0.00 -0.00 -0.01 -0.00 -0.00 10 7 -0.00 0.00 0.00 0.01 0.02 0.02 -0.01 -0.01 -0.01 11 1 0.00 -0.02 -0.05 0.01 0.03 0.11 -0.01 -0.00 -0.02 12 6 -0.00 -0.00 -0.00 -0.04 0.05 0.06 0.01 -0.01 -0.01 13 1 -0.01 0.00 0.00 0.38 -0.21 -0.18 -0.10 0.08 0.04 14 1 0.00 0.00 0.01 0.12 -0.12 -0.37 0.02 0.05 0.09 15 1 -0.00 0.01 0.01 0.09 -0.32 -0.23 0.01 0.03 0.05 16 8 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.01 17 1 0.02 -0.01 -0.01 -0.07 0.15 0.16 0.02 -0.06 -0.07 18 6 -0.02 -0.01 -0.06 0.01 -0.02 -0.00 -0.00 -0.00 0.00 19 1 0.04 -0.26 0.61 0.08 -0.05 0.00 0.04 -0.01 -0.04 20 1 0.24 0.48 0.36 -0.07 0.12 0.13 -0.04 0.02 0.03 21 1 -0.28 -0.00 -0.17 -0.01 0.17 -0.09 0.02 0.07 -0.02 22 8 -0.04 -0.04 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 24 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 25 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 26 1 0.00 0.01 0.00 -0.00 0.00 0.01 0.01 0.04 0.05 27 6 0.00 -0.00 0.00 0.01 -0.02 -0.01 0.05 -0.09 -0.05 28 1 -0.00 0.01 0.01 -0.01 0.06 0.08 -0.10 0.31 0.48 29 1 -0.01 0.01 -0.00 -0.02 0.12 0.02 -0.21 0.54 0.02 30 1 -0.01 0.01 -0.00 -0.07 0.06 0.06 -0.30 0.31 0.17 55 56 57 A A A Frequencies -- 1484.7054 1487.7341 1490.6311 Red. masses -- 1.0878 1.3513 1.2467 Frc consts -- 1.4128 1.7621 1.6322 IR Inten -- 14.9983 120.0074 107.1304 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 0.03 -0.02 -0.01 0.01 -0.04 -0.03 2 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 1 -0.00 -0.02 -0.00 0.01 -0.01 -0.00 0.00 0.02 -0.01 4 1 0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.00 -0.03 0.01 5 6 -0.02 0.01 -0.03 0.01 -0.03 -0.00 0.02 -0.03 -0.00 6 1 0.35 -0.12 -0.10 -0.10 0.40 -0.09 -0.14 0.52 -0.10 7 1 -0.23 0.12 0.14 0.12 0.17 0.27 0.13 0.22 0.35 8 1 0.11 -0.13 0.44 -0.18 -0.11 -0.16 -0.27 -0.17 -0.21 9 6 0.01 -0.00 0.00 0.12 -0.04 0.02 -0.09 0.03 -0.01 10 7 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.01 11 1 -0.02 0.10 0.19 -0.01 0.06 0.08 -0.02 0.11 0.17 12 6 -0.00 0.05 0.01 0.02 0.00 0.00 0.02 0.01 0.00 13 1 0.03 -0.41 0.21 0.02 -0.02 0.01 0.03 -0.13 0.07 14 1 -0.02 -0.21 -0.38 -0.11 -0.06 0.03 -0.13 -0.11 -0.06 15 1 0.15 -0.02 0.19 -0.07 0.07 -0.04 -0.03 0.08 0.02 16 8 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 17 1 -0.04 0.10 0.12 -0.03 0.08 0.08 -0.04 0.09 0.10 18 6 -0.01 -0.00 0.00 -0.06 -0.02 0.02 0.04 0.01 -0.01 19 1 0.02 -0.00 -0.04 0.31 -0.07 -0.38 -0.19 0.05 0.23 20 1 -0.02 -0.00 0.00 -0.18 0.03 0.06 0.10 -0.02 -0.03 21 1 0.02 0.04 -0.00 0.26 0.44 -0.02 -0.16 -0.27 0.01 22 8 0.00 -0.00 -0.00 -0.03 -0.02 -0.03 0.03 0.02 0.02 23 8 -0.00 0.00 0.00 -0.03 0.04 0.03 0.03 -0.03 -0.02 24 1 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 25 7 -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 0.01 0.01 0.01 -0.01 -0.01 0.00 27 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 28 1 0.03 0.01 -0.03 0.00 0.02 0.02 -0.02 0.05 0.08 29 1 0.03 -0.02 0.01 -0.04 -0.02 -0.02 -0.06 0.05 -0.02 30 1 -0.01 0.01 -0.00 0.01 0.01 -0.06 -0.02 0.03 -0.01 58 59 60 A A A Frequencies -- 1500.7222 1505.3608 1512.0078 Red. masses -- 1.0725 1.0520 1.0409 Frc consts -- 1.4232 1.4046 1.4021 IR Inten -- 2.8207 64.4952 27.9713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 0.01 -0.01 -0.01 0.01 -0.01 -0.01 2 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 1 -0.00 0.02 0.00 0.03 0.05 0.01 0.05 -0.05 0.02 4 1 0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 5 6 0.01 0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 1 -0.24 -0.02 0.09 0.04 0.05 -0.03 -0.03 0.09 -0.01 7 1 0.14 -0.14 -0.19 -0.01 0.05 0.07 0.03 0.03 0.05 8 1 -0.03 0.14 -0.31 -0.02 -0.04 0.04 -0.06 -0.03 -0.05 9 6 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 10 7 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 11 1 0.02 -0.07 -0.14 -0.01 0.01 0.02 -0.01 -0.00 -0.01 12 6 0.01 0.01 -0.04 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 13 1 -0.23 -0.36 0.35 0.03 0.12 -0.08 -0.11 0.03 0.07 14 1 -0.11 -0.14 -0.16 0.05 0.06 0.05 0.19 0.08 -0.05 15 1 0.11 0.25 0.45 -0.01 -0.07 -0.10 0.16 -0.10 0.12 16 8 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 17 1 0.03 -0.08 -0.10 -0.01 0.01 0.01 0.01 -0.02 -0.03 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 19 1 0.02 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.02 20 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 21 1 0.01 0.02 -0.00 -0.01 -0.00 -0.00 0.02 0.00 0.01 22 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 23 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 1 0.00 0.02 0.01 0.03 0.04 0.04 0.04 -0.10 -0.02 25 7 -0.00 -0.01 0.00 -0.03 -0.02 -0.00 -0.01 0.01 -0.02 26 1 0.01 0.01 0.00 0.05 0.07 0.01 -0.01 0.06 0.01 27 6 -0.01 -0.01 -0.00 -0.03 -0.03 -0.01 -0.01 0.01 -0.03 28 1 0.12 0.10 -0.05 0.44 0.25 -0.32 -0.19 -0.38 -0.14 29 1 0.09 -0.03 0.04 0.50 -0.12 0.22 0.26 0.37 0.22 30 1 -0.10 0.11 0.01 -0.32 0.34 0.17 0.06 -0.26 0.56 61 62 63 A A A Frequencies -- 1526.9601 1561.6264 1622.0936 Red. masses -- 1.0733 1.8269 1.1187 Frc consts -- 1.4744 2.6250 1.7342 IR Inten -- 18.2395 75.0869 66.8162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 0.11 0.07 0.10 0.02 -0.01 -0.03 2 8 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 -0.00 3 1 0.01 -0.01 -0.02 -0.12 0.16 -0.02 -0.48 0.66 0.09 4 1 0.01 -0.01 0.00 -0.00 0.02 -0.00 -0.05 -0.05 0.02 5 6 0.01 -0.00 0.01 -0.04 -0.02 -0.01 -0.00 -0.00 0.00 6 1 -0.02 0.12 -0.02 -0.07 -0.08 0.01 0.04 0.02 -0.02 7 1 0.01 0.05 0.08 0.08 -0.06 -0.06 -0.01 0.01 0.02 8 1 -0.09 -0.06 -0.06 0.08 0.11 -0.03 -0.01 -0.01 0.02 9 6 0.01 0.02 0.02 -0.03 -0.10 -0.10 0.00 0.02 0.02 10 7 -0.01 0.01 0.01 -0.04 -0.06 -0.10 -0.00 0.03 0.04 11 1 -0.01 -0.03 -0.05 -0.08 0.23 0.29 0.04 -0.18 -0.25 12 6 -0.05 -0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.01 -0.00 13 1 -0.21 0.15 0.07 -0.24 0.18 0.14 0.03 -0.03 -0.02 14 1 0.56 0.26 -0.12 0.12 0.11 0.09 0.00 -0.01 -0.02 15 1 0.40 -0.35 0.23 0.13 -0.06 0.07 -0.02 0.01 0.02 16 8 -0.01 0.01 0.01 -0.01 -0.03 -0.03 -0.01 -0.00 -0.00 17 1 0.04 -0.05 -0.07 -0.28 0.40 0.49 -0.02 0.06 0.11 18 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 19 1 -0.01 0.01 -0.02 0.06 -0.05 0.07 -0.01 0.01 -0.01 20 1 0.00 -0.02 -0.02 -0.00 0.07 0.06 -0.00 -0.01 -0.01 21 1 0.02 -0.01 0.02 -0.09 0.04 -0.07 0.01 -0.00 0.01 22 8 -0.00 -0.01 -0.01 0.03 0.03 0.04 -0.00 -0.01 -0.01 23 8 0.00 -0.00 -0.00 -0.01 0.03 0.02 0.00 -0.01 -0.01 24 1 -0.02 0.03 0.01 0.01 -0.02 -0.00 -0.00 0.09 -0.01 25 7 0.00 -0.00 0.01 0.00 -0.01 -0.01 0.02 -0.05 -0.02 26 1 -0.01 -0.03 -0.01 0.07 0.09 0.05 0.12 0.34 0.22 27 6 0.00 0.00 0.02 -0.00 0.00 0.01 -0.01 -0.00 0.01 28 1 0.05 0.11 0.05 -0.00 -0.03 -0.02 -0.03 -0.04 -0.00 29 1 -0.13 -0.17 -0.11 -0.02 -0.02 -0.00 -0.02 0.04 0.02 30 1 0.01 0.07 -0.24 0.02 -0.02 -0.03 0.03 -0.06 -0.01 64 65 66 A A A Frequencies -- 1652.8021 1674.0497 1695.4226 Red. masses -- 2.7229 1.4938 1.1163 Frc consts -- 4.3825 2.4665 1.8905 IR Inten -- 781.4908 225.8692 100.2732 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 0.07 -0.11 0.02 0.07 0.00 0.01 0.02 2 8 -0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 3 1 0.16 -0.06 -0.11 -0.19 0.30 0.09 0.11 -0.14 -0.06 4 1 0.03 0.06 -0.02 -0.04 -0.01 0.01 0.01 0.02 -0.01 5 6 -0.02 -0.01 -0.01 0.03 0.00 -0.01 -0.00 -0.00 -0.00 6 1 -0.04 -0.04 0.00 -0.07 -0.03 0.04 -0.02 -0.01 0.01 7 1 0.03 -0.03 -0.02 -0.00 -0.01 -0.03 0.01 -0.00 -0.01 8 1 0.06 0.06 0.00 0.03 0.01 -0.02 0.01 0.01 -0.00 9 6 0.01 0.22 0.21 0.03 0.07 0.07 0.01 0.04 0.04 10 7 -0.02 -0.01 -0.02 0.02 -0.05 -0.08 -0.00 -0.01 -0.02 11 1 -0.04 -0.09 -0.21 -0.07 0.38 0.67 -0.03 0.07 0.05 12 6 0.00 -0.01 -0.01 0.01 0.02 0.01 0.00 0.00 0.00 13 1 -0.04 0.02 0.02 -0.01 0.04 0.03 -0.01 0.01 0.01 14 1 -0.02 0.01 0.05 0.01 0.01 -0.00 -0.00 0.00 0.01 15 1 -0.02 0.05 0.03 0.05 -0.07 -0.05 0.00 0.00 -0.00 16 8 -0.02 -0.04 -0.04 0.03 -0.00 -0.00 0.00 -0.01 -0.01 17 1 -0.09 0.48 0.51 0.15 -0.23 -0.27 0.01 0.04 0.04 18 6 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 -0.13 0.08 -0.06 -0.04 0.02 -0.02 -0.02 0.01 -0.01 20 1 -0.01 -0.07 -0.06 0.00 -0.02 -0.02 -0.00 -0.01 -0.01 21 1 0.13 -0.05 0.08 0.04 -0.01 0.03 0.03 -0.01 0.02 22 8 -0.04 -0.08 -0.09 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 23 8 0.04 -0.07 -0.06 0.01 -0.02 -0.02 0.01 -0.01 -0.01 24 1 0.14 -0.15 0.06 0.09 -0.02 0.04 -0.43 0.34 -0.16 25 7 -0.02 0.01 0.03 0.00 -0.02 -0.00 0.04 -0.02 -0.03 26 1 0.12 -0.09 -0.31 0.13 0.12 -0.04 -0.45 0.09 0.63 27 6 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.02 0.01 0.01 28 1 0.00 0.06 0.05 -0.01 0.00 0.01 0.02 -0.05 -0.05 29 1 0.01 0.01 -0.01 -0.01 0.01 0.01 0.02 -0.03 -0.00 30 1 -0.03 0.03 0.01 0.01 -0.02 -0.01 -0.00 0.04 0.02 67 68 69 A A A Frequencies -- 1779.8113 2698.0393 3028.5076 Red. masses -- 1.0477 1.1025 1.0414 Frc consts -- 1.9554 4.7287 5.6275 IR Inten -- 64.9983 2747.3765 47.2407 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.00 0.01 0.01 0.00 0.00 0.00 2 8 0.01 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 1 -0.02 -0.11 0.91 0.03 0.02 0.01 -0.00 -0.00 -0.00 4 1 -0.16 -0.11 0.04 -0.00 0.01 -0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 1 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 7 1 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 8 1 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 9 6 -0.00 0.01 0.01 -0.00 -0.02 -0.02 -0.00 0.00 0.00 10 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 11 1 -0.01 0.01 -0.04 -0.04 -0.02 -0.00 0.02 0.01 -0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.04 -0.00 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.21 0.11 0.25 14 1 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.36 0.64 -0.39 15 1 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.29 -0.25 0.19 16 8 -0.00 -0.00 -0.00 -0.07 -0.02 -0.01 0.00 -0.00 -0.00 17 1 -0.01 0.03 0.04 0.96 0.24 0.12 -0.01 -0.00 0.00 18 6 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 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 20 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 21 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 22 8 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 23 8 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 24 1 0.15 0.20 0.10 0.00 -0.00 0.00 -0.00 0.00 0.00 25 7 0.00 -0.00 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 26 1 -0.13 -0.16 -0.02 -0.02 0.02 -0.03 -0.01 0.01 -0.01 27 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 28 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 29 1 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 30 1 0.01 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 70 71 72 A A A Frequencies -- 3057.6025 3067.0084 3069.8591 Red. masses -- 1.0371 1.0338 1.0407 Frc consts -- 5.7128 5.7294 5.7782 IR Inten -- 10.4039 58.5533 7.0869 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 1 0.00 0.00 0.00 0.01 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 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.04 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.11 0.43 7 1 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.64 -0.45 8 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.26 -0.28 -0.15 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 7 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 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 15 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.01 16 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 6 -0.04 0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 0.21 0.43 0.14 0.00 0.01 0.00 -0.00 -0.00 -0.00 20 1 0.07 -0.48 0.53 0.00 -0.01 0.01 -0.00 0.00 -0.00 21 1 0.20 -0.17 -0.41 0.00 -0.00 -0.01 -0.00 0.00 0.00 22 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 23 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 24 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 25 7 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 26 1 -0.01 0.01 -0.01 0.07 -0.05 0.05 -0.00 0.00 -0.00 27 6 -0.00 0.00 0.00 0.01 -0.04 -0.02 -0.00 0.00 0.00 28 1 0.01 -0.01 0.01 -0.38 0.27 -0.31 0.00 -0.00 0.00 29 1 0.00 0.00 -0.01 -0.21 -0.14 0.44 0.00 0.00 -0.00 30 1 -0.01 -0.01 -0.00 0.51 0.37 0.11 -0.01 -0.00 -0.00 73 74 75 A A A Frequencies -- 3101.1565 3134.2149 3147.0557 Red. masses -- 1.0980 1.0977 1.1016 Frc consts -- 6.2213 6.3532 6.4281 IR Inten -- 44.8749 16.8624 15.8851 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 1 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 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.03 7 1 0.00 0.04 -0.03 0.00 0.00 -0.00 0.00 0.05 -0.03 8 1 -0.02 0.02 0.01 0.00 -0.00 -0.00 -0.04 0.05 0.03 9 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 12 6 -0.02 -0.06 0.06 0.00 0.00 0.00 -0.07 -0.03 -0.05 13 1 -0.15 -0.10 -0.16 -0.00 -0.00 -0.00 0.54 0.31 0.64 14 1 -0.23 0.38 -0.23 -0.00 0.00 -0.00 0.06 -0.14 0.07 15 1 0.58 0.47 -0.35 -0.00 -0.00 0.00 0.24 0.20 -0.16 16 8 -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 6 0.00 0.00 0.00 0.03 0.06 -0.06 -0.00 -0.00 -0.00 19 1 -0.00 -0.00 -0.00 -0.23 -0.46 -0.17 0.00 0.00 0.00 20 1 -0.00 0.00 -0.00 0.08 -0.46 0.50 -0.00 0.00 -0.00 21 1 -0.00 0.00 -0.00 -0.20 0.19 0.39 0.00 -0.00 -0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 25 7 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 0.02 -0.01 0.01 0.04 -0.03 0.03 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 28 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.04 -0.05 29 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.03 -0.02 0.06 30 1 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.11 -0.08 -0.02 76 77 78 A A A Frequencies -- 3148.9263 3155.2981 3159.8812 Red. masses -- 1.1048 1.0974 1.1037 Frc consts -- 6.4544 6.4371 6.4927 IR Inten -- 105.2861 8.0770 131.6649 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 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 4 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 -0.04 0.05 -0.07 -0.00 0.00 -0.00 6 1 -0.01 -0.01 -0.03 0.19 0.18 0.64 0.01 0.01 0.03 7 1 0.00 0.02 -0.02 -0.01 -0.48 0.33 -0.00 -0.02 0.02 8 1 -0.02 0.02 0.01 0.25 -0.26 -0.16 0.01 -0.01 -0.01 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 0.03 0.01 -0.00 -0.01 -0.00 -0.00 0.04 0.01 -0.00 12 6 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 13 1 0.10 0.06 0.12 0.05 0.03 0.06 -0.01 -0.01 -0.02 14 1 0.01 -0.03 0.02 0.00 -0.01 0.00 -0.00 0.01 -0.00 15 1 0.04 0.04 -0.03 0.04 0.04 -0.03 0.00 0.00 -0.00 16 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.04 -0.01 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 0.02 -0.01 -0.03 22 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 8 -0.00 0.00 0.00 0.00 -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 0.01 0.01 25 7 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 26 1 -0.16 0.13 -0.14 0.03 -0.02 0.02 -0.19 0.15 -0.16 27 6 -0.09 -0.02 -0.02 -0.00 -0.00 0.00 0.01 0.04 -0.08 28 1 0.36 -0.28 0.31 0.01 -0.01 0.01 0.33 -0.22 0.26 29 1 0.09 0.07 -0.23 0.02 0.01 -0.03 -0.34 -0.21 0.70 30 1 0.57 0.42 0.12 0.03 0.02 0.01 -0.14 -0.09 -0.04 79 80 81 A A A Frequencies -- 3164.8231 3171.3137 3188.0824 Red. masses -- 1.1055 1.0792 1.1038 Frc consts -- 6.5240 6.3947 6.6100 IR Inten -- 40.8692 583.3153 10.5771 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 1 -0.00 -0.00 -0.00 -0.03 -0.02 -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 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.06 -0.06 6 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 0.16 0.13 0.51 7 1 0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 0.07 -0.07 8 1 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.53 0.56 0.30 9 6 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 10 7 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 11 1 -0.01 -0.00 -0.00 -0.12 -0.03 0.00 0.00 0.00 0.00 12 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 14 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 15 1 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.03 0.02 16 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 0.03 0.01 0.01 -0.01 -0.00 0.00 18 6 0.00 -0.07 -0.07 -0.00 0.01 0.01 0.00 -0.00 -0.00 19 1 0.29 0.57 0.19 -0.03 -0.07 -0.02 0.00 0.00 0.00 20 1 0.00 -0.03 0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 21 1 -0.31 0.26 0.60 0.05 -0.04 -0.09 -0.00 0.00 0.00 22 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 1 0.00 0.00 -0.01 0.04 0.01 -0.08 0.00 0.00 -0.00 25 7 -0.01 0.00 -0.00 -0.04 0.04 -0.03 -0.00 0.00 -0.00 26 1 0.07 -0.05 0.06 0.58 -0.47 0.49 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.00 0.00 -0.00 28 1 0.06 -0.05 0.05 0.24 -0.19 0.19 0.00 -0.00 0.00 29 1 -0.03 -0.02 0.05 -0.05 -0.03 0.10 -0.00 -0.00 0.00 30 1 0.01 0.01 0.00 0.06 0.04 0.01 -0.00 -0.00 -0.00 82 83 84 A A A Frequencies -- 3370.2970 3575.9403 3905.0400 Red. masses -- 1.0820 1.0760 1.0664 Frc consts -- 7.2413 8.1065 9.5816 IR Inten -- 961.3619 32.9672 43.4229 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 -0.01 -0.02 -0.06 3 1 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 4 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.12 0.33 0.94 5 6 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 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 7 -0.07 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 1 0.95 0.25 -0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 0.02 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 1 0.06 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 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 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 24 1 0.01 0.00 -0.02 -0.44 -0.22 0.86 -0.00 -0.00 0.00 25 7 -0.01 0.00 -0.00 0.03 0.02 -0.06 0.00 0.00 0.00 26 1 0.08 -0.07 0.08 0.06 -0.03 0.03 -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 -0.01 -0.00 0.02 -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 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 7 and mass 14.00307 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 -- 1884.180503027.464463809.47654 X 0.99997 0.00380 -0.00667 Y -0.00388 0.99992 -0.01240 Z 0.00662 0.01242 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04597 0.02861 0.02274 Rotational constants (GHZ): 0.95784 0.59612 0.47375 1 imaginary frequencies ignored. Zero-point vibrational energy 674817.6 (Joules/Mol) 161.28528 (Kcal/Mol) Warning -- explicit consideration of 25 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 36.61 59.97 65.38 87.66 115.32 (Kelvin) 158.20 160.66 167.86 196.31 216.03 238.34 292.00 307.52 331.00 357.26 418.88 455.64 477.61 556.90 679.91 708.03 763.87 822.23 855.20 891.69 955.68 970.14 1024.08 1208.36 1253.54 1273.90 1360.91 1461.17 1479.99 1484.66 1516.97 1529.66 1539.34 1551.15 1560.56 1633.65 1659.81 1733.59 1899.41 1954.06 1968.50 1971.29 2031.13 2056.59 2100.87 2107.26 2110.35 2121.14 2136.16 2140.52 2144.69 2159.20 2165.88 2175.44 2196.96 2246.83 2333.83 2378.01 2408.58 2439.33 2560.75 3881.88 4357.35 4399.21 4412.74 4416.84 4461.87 4509.44 4527.91 4530.60 4539.77 4546.36 4553.47 4562.81 4586.94 4849.11 5144.98 5618.48 Zero-point correction= 0.257024 (Hartree/Particle) Thermal correction to Energy= 0.273896 Thermal correction to Enthalpy= 0.274840 Thermal correction to Gibbs Free Energy= 0.211137 Sum of electronic and zero-point Energies= -649.646031 Sum of electronic and thermal Energies= -649.629159 Sum of electronic and thermal Enthalpies= -649.628215 Sum of electronic and thermal Free Energies= -649.691918 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 171.873 57.667 134.074 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.505 Rotational 0.889 2.981 31.453 Vibrational 170.095 51.706 61.117 Vibration 1 0.593 1.985 6.156 Vibration 2 0.594 1.981 5.177 Vibration 3 0.595 1.979 5.006 Vibration 4 0.597 1.973 4.427 Vibration 5 0.600 1.963 3.887 Vibration 6 0.606 1.941 3.270 Vibration 7 0.607 1.940 3.240 Vibration 8 0.608 1.936 3.155 Vibration 9 0.614 1.917 2.853 Vibration 10 0.618 1.902 2.670 Vibration 11 0.624 1.885 2.484 Vibration 12 0.639 1.836 2.106 Vibration 13 0.644 1.820 2.012 Vibration 14 0.652 1.795 1.879 Vibration 15 0.662 1.766 1.743 Vibration 16 0.687 1.690 1.467 Vibration 17 0.704 1.642 1.327 Vibration 18 0.714 1.612 1.251 Vibration 19 0.755 1.498 1.011 Vibration 20 0.829 1.311 0.730 Vibration 21 0.848 1.268 0.678 Vibration 22 0.886 1.182 0.585 Vibration 23 0.928 1.093 0.501 Vibration 24 0.952 1.044 0.459 Vibration 25 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.764957D-97 -97.116363 -223.618689 Total V=0 0.127812D+22 21.106572 48.599678 Vib (Bot) 0.474509-111 -111.323756 -256.332421 Vib (Bot) 1 0.813958D+01 0.910602 2.096738 Vib (Bot) 2 0.496307D+01 0.695751 1.602025 Vib (Bot) 3 0.455091D+01 0.658099 1.515328 Vib (Bot) 4 0.338915D+01 0.530091 1.220580 Vib (Bot) 5 0.256946D+01 0.409841 0.943695 Vib (Bot) 6 0.186273D+01 0.270150 0.622042 Vib (Bot) 7 0.183348D+01 0.263277 0.606218 Vib (Bot) 8 0.175289D+01 0.243754 0.561264 Vib (Bot) 9 0.149165D+01 0.173666 0.399880 Vib (Bot) 10 0.135038D+01 0.130457 0.300387 Vib (Bot) 11 0.121824D+01 0.085732 0.197405 Vib (Bot) 12 0.981350D+00 -0.008176 -0.018826 Vib (Bot) 13 0.927859D+00 -0.032518 -0.074876 Vib (Bot) 14 0.856120D+00 -0.067465 -0.155345 Vib (Bot) 15 0.786621D+00 -0.104234 -0.240008 Vib (Bot) 16 0.656448D+00 -0.182800 -0.420912 Vib (Bot) 17 0.594768D+00 -0.225652 -0.519583 Vib (Bot) 18 0.562181D+00 -0.250124 -0.575931 Vib (Bot) 19 0.464795D+00 -0.332739 -0.766159 Vib (Bot) 20 0.356166D+00 -0.448347 -1.032357 Vib (Bot) 21 0.336312D+00 -0.473257 -1.089715 Vib (Bot) 22 0.300975D+00 -0.521469 -1.200727 Vib (Bot) 23 0.268917D+00 -0.570381 -1.313351 Vib (Bot) 24 0.252662D+00 -0.597460 -1.375702 Vib (Bot) 25 0.236025D+00 -0.627041 -1.443816 Vib (V=0) 0.792828D+07 6.899179 15.885947 Vib (V=0) 1 0.865492D+01 0.937263 2.158128 Vib (V=0) 2 0.548820D+01 0.739430 1.702600 Vib (V=0) 3 0.507830D+01 0.705718 1.624976 Vib (V=0) 4 0.392584D+01 0.593932 1.367579 Vib (V=0) 5 0.311765D+01 0.493828 1.137081 Vib (V=0) 6 0.242867D+01 0.385368 0.887343 Vib (V=0) 7 0.240044D+01 0.380290 0.875651 Vib (V=0) 8 0.232280D+01 0.366012 0.842775 Vib (V=0) 9 0.207322D+01 0.316644 0.729101 Vib (V=0) 10 0.193998D+01 0.287796 0.662676 Vib (V=0) 11 0.181685D+01 0.259320 0.597106 Vib (V=0) 12 0.160138D+01 0.204496 0.470869 Vib (V=0) 13 0.155400D+01 0.191452 0.440834 Vib (V=0) 14 0.149143D+01 0.173604 0.399738 Vib (V=0) 15 0.143208D+01 0.155967 0.359128 Vib (V=0) 16 0.132518D+01 0.122275 0.281549 Vib (V=0) 17 0.127701D+01 0.106195 0.244524 Vib (V=0) 18 0.125236D+01 0.097730 0.225031 Vib (V=0) 19 0.118267D+01 0.072863 0.167772 Vib (V=0) 20 0.111388D+01 0.046840 0.107854 Vib (V=0) 21 0.110258D+01 0.042411 0.097655 Vib (V=0) 22 0.108360D+01 0.034868 0.080287 Vib (V=0) 23 0.106773D+01 0.028461 0.065534 Vib (V=0) 24 0.106021D+01 0.025393 0.058469 Vib (V=0) 25 0.105291D+01 0.022391 0.051556 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.966082D+08 7.985014 18.386175 Rotational 0.166870D+07 6.222379 14.327557 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000132 0.000000008 -0.000001140 2 8 0.000001014 0.000000173 -0.000001367 3 1 0.000000403 0.000000211 -0.000000296 4 1 0.000000608 0.000000111 -0.000000527 5 6 0.000000081 0.000000039 -0.000002321 6 1 0.000000334 0.000000064 -0.000001077 7 1 -0.000000196 -0.000000018 -0.000001026 8 1 -0.000000050 0.000000008 -0.000001086 9 6 -0.000000284 -0.000000153 0.000001853 10 7 -0.000000832 -0.000000198 -0.000000772 11 1 -0.000000327 -0.000000128 0.000000069 12 6 -0.000001343 -0.000000220 -0.000001166 13 1 -0.000000791 -0.000000132 -0.000000273 14 1 -0.000000385 -0.000000066 -0.000000593 15 1 -0.000000730 -0.000000132 -0.000000785 16 8 0.000000760 0.000000112 -0.000000854 17 1 0.000000188 0.000000079 0.000000004 18 6 0.000002397 -0.000001329 0.000003904 19 1 -0.000001610 -0.000003124 0.000000104 20 1 -0.000000395 0.000002878 -0.000002200 21 1 -0.000001033 0.000001504 0.000004410 22 8 0.000000634 0.000000233 0.000001330 23 8 -0.000000575 -0.000000163 0.000001496 24 1 0.000000539 0.000000068 0.000000417 25 7 0.000000744 0.000000160 0.000000613 26 1 0.000000142 0.000000014 0.000000343 27 6 0.000000278 -0.000000020 0.000000444 28 1 0.000000353 0.000000020 0.000000024 29 1 -0.000000133 -0.000000010 -0.000000009 30 1 0.000000080 0.000000011 0.000000485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004410 RMS 0.000001077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07305 0.00006 0.00018 0.00025 0.00066 Eigenvalues --- 0.00082 0.00100 0.00137 0.00157 0.00207 Eigenvalues --- 0.00236 0.00291 0.00421 0.00593 0.00783 Eigenvalues --- 0.00862 0.01137 0.01372 0.01435 0.01746 Eigenvalues --- 0.02363 0.02882 0.03172 0.03396 0.03872 Eigenvalues --- 0.04296 0.04493 0.04770 0.04934 0.05281 Eigenvalues --- 0.05687 0.06477 0.07144 0.07842 0.08153 Eigenvalues --- 0.08293 0.08879 0.09547 0.09565 0.09795 Eigenvalues --- 0.09956 0.10206 0.10413 0.10642 0.11410 Eigenvalues --- 0.11909 0.12699 0.13461 0.14570 0.15367 Eigenvalues --- 0.15720 0.17365 0.17660 0.19257 0.21478 Eigenvalues --- 0.23153 0.23772 0.24289 0.28968 0.32632 Eigenvalues --- 0.39767 0.40740 0.44273 0.53184 0.62306 Eigenvalues --- 0.64775 0.65565 0.72719 0.76915 0.78189 Eigenvalues --- 0.81143 0.83173 0.83989 0.85676 0.86201 Eigenvalues --- 0.87076 0.89718 0.94244 1.05951 1.07631 Eigenvalues --- 1.10007 1.11118 1.16527 1.37766 Eigenvectors required to have negative eigenvalues: X3 Y2 Y1 Y3 Z1 1 0.59203 -0.41138 0.33946 0.30378 -0.28938 Z2 Z3 Y4 Z4 X17 1 0.22673 0.14285 -0.13381 0.10602 -0.09560 Angle between quadratic step and forces= 87.26 degrees. Linear search not attempted -- option 19 set. B after Tr= -0.000007 -0.000033 -0.000036 Rot= 1.000000 -0.000006 0.000000 0.000003 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.85728 0.00000 0.00000 -0.00000 -0.00002 -2.85729 Y1 -1.58498 0.00000 0.00000 0.00004 0.00003 -1.58495 Z1 -0.22615 -0.00000 0.00000 -0.00014 -0.00019 -0.22634 X2 -3.27040 0.00000 0.00000 -0.00001 -0.00001 -3.27040 Y2 1.26051 0.00000 0.00000 0.00013 0.00014 1.26065 Z2 -2.25186 -0.00000 0.00000 -0.00004 -0.00007 -2.25193 X3 -1.21694 0.00000 0.00000 -0.00003 -0.00002 -1.21696 Y3 2.47435 0.00000 0.00000 0.00020 0.00020 2.47455 Z3 -2.17811 -0.00000 0.00000 -0.00006 -0.00007 -2.17818 X4 -3.49607 0.00000 0.00000 -0.00004 -0.00004 -3.49611 Y4 0.57395 0.00000 0.00000 0.00018 0.00021 0.57416 Z4 -3.91608 -0.00000 0.00000 -0.00006 -0.00009 -3.91618 X5 -5.58411 0.00000 0.00000 -0.00001 -0.00004 -5.58414 Y5 -2.38110 0.00000 0.00000 0.00009 0.00010 -2.38100 Z5 -0.14906 -0.00000 0.00000 -0.00013 -0.00020 -0.14926 X6 -6.16433 0.00000 0.00000 -0.00004 -0.00007 -6.16439 Y6 -2.98979 0.00000 0.00000 0.00015 0.00018 -2.98961 Z6 -2.02683 -0.00000 0.00000 -0.00015 -0.00022 -2.02705 X7 -5.75480 -0.00000 0.00000 -0.00003 -0.00006 -5.75486 Y7 -3.97871 -0.00000 0.00000 0.00005 0.00005 -3.97866 Z7 1.15002 -0.00000 0.00000 -0.00018 -0.00026 1.14976 X8 -6.80571 -0.00000 0.00000 0.00002 0.00000 -6.80571 Y8 -0.85238 0.00000 0.00000 0.00009 0.00010 -0.85228 Z8 0.47818 -0.00000 0.00000 -0.00008 -0.00013 0.47805 X9 4.46609 -0.00000 0.00000 0.00000 -0.00001 4.46608 Y9 -1.18090 -0.00000 0.00000 -0.00028 -0.00035 -1.18125 Z9 0.23099 0.00000 0.00000 -0.00010 -0.00015 0.23084 X10 -1.82299 -0.00000 0.00000 0.00004 0.00003 -1.82296 Y10 -0.63431 -0.00000 0.00000 -0.00004 -0.00009 -0.63439 Z10 1.92464 -0.00000 0.00000 -0.00012 -0.00017 1.92447 X11 0.07452 -0.00000 0.00000 0.00004 0.00003 0.07454 Y11 -0.26410 -0.00000 0.00000 0.00000 -0.00005 -0.26416 Z11 1.83359 0.00000 0.00000 -0.00018 -0.00022 1.83337 X12 -3.24739 -0.00000 0.00000 0.00006 0.00006 -3.24733 Y12 1.07518 -0.00000 0.00000 -0.00014 -0.00019 1.07498 Z12 3.52620 -0.00000 0.00000 -0.00001 -0.00003 3.52617 X13 -1.97367 -0.00000 0.00000 0.00008 0.00008 -1.97358 Y13 1.81375 -0.00000 0.00000 -0.00019 -0.00026 1.81349 Z13 4.96650 -0.00000 0.00000 -0.00001 -0.00002 4.96648 X14 -4.04110 -0.00000 0.00000 -0.00001 0.00000 -4.04110 Y14 2.66222 -0.00000 0.00000 -0.00011 -0.00014 2.66208 Z14 2.45732 -0.00000 0.00000 0.00009 0.00008 2.45741 X15 -4.78733 -0.00000 0.00000 0.00010 0.00009 -4.78724 Y15 0.09335 -0.00000 0.00000 -0.00022 -0.00027 0.09308 Z15 4.48873 -0.00000 0.00000 -0.00001 -0.00005 4.48868 X16 -1.43443 0.00000 0.00000 -0.00004 -0.00007 -1.43450 Y16 -3.05569 0.00000 0.00000 0.00007 0.00007 -3.05562 Z16 -1.63587 -0.00000 0.00000 -0.00021 -0.00028 -1.63616 X17 0.45783 0.00000 0.00000 -0.00002 -0.00004 0.45779 Y17 -2.73622 0.00000 0.00000 -0.00019 -0.00021 -2.73644 Z17 -1.42895 0.00000 0.00000 -0.00002 -0.00008 -1.42903 X18 7.23212 0.00000 0.00000 0.00006 0.00004 7.23215 Y18 -1.74382 -0.00000 0.00000 0.00012 0.00003 -1.74379 Z18 0.74001 0.00000 0.00000 0.00004 -0.00001 0.74000 X19 8.24900 -0.00000 0.00000 0.00052 0.00051 8.24951 Y19 -0.01991 -0.00000 0.00000 0.00098 0.00087 -0.01904 Z19 1.22757 0.00000 0.00000 -0.00393 -0.00396 1.22361 X20 7.34523 -0.00000 0.00000 0.00037 0.00034 7.34558 Y20 -3.03029 0.00000 0.00000 0.00371 0.00360 -3.02670 Z20 2.35436 -0.00000 0.00000 0.00286 0.00279 2.35716 X21 8.10041 -0.00000 0.00000 -0.00063 -0.00066 8.09975 Y21 -2.67069 0.00000 0.00000 -0.00343 -0.00351 -2.67419 Z21 -0.88128 0.00000 0.00000 0.00173 0.00167 -0.87961 X22 3.32359 0.00000 0.00000 0.00001 -0.00002 3.32357 Y22 -2.58850 0.00000 0.00000 -0.00071 -0.00075 -2.58925 Z22 -1.29637 0.00000 0.00000 0.00031 0.00025 -1.29613 X23 3.47249 -0.00000 0.00000 -0.00003 -0.00004 3.47245 Y23 0.64189 -0.00000 0.00000 -0.00003 -0.00010 0.64179 Z23 1.40799 0.00000 0.00000 -0.00049 -0.00052 1.40747 X24 1.63771 0.00000 0.00000 -0.00025 -0.00023 1.63748 Y24 3.93496 0.00000 0.00000 0.00057 0.00056 3.93553 Z24 -3.54983 0.00000 0.00000 -0.00011 -0.00010 -3.54993 X25 0.72370 0.00000 0.00000 -0.00006 -0.00004 0.72366 Y25 3.70731 0.00000 0.00000 0.00022 0.00020 3.70751 Z25 -1.87917 0.00000 0.00000 -0.00005 -0.00005 -1.87922 X26 1.88597 0.00000 0.00000 0.00009 0.00010 1.88607 Y26 2.65529 0.00000 0.00000 0.00004 0.00000 2.65529 Z26 -0.70064 0.00000 0.00000 -0.00035 -0.00035 -0.70099 X27 0.12624 0.00000 0.00000 -0.00003 0.00000 0.12625 Y27 6.16186 -0.00000 0.00000 -0.00002 -0.00005 6.16181 Z27 -0.72058 0.00000 0.00000 0.00047 0.00050 -0.72008 X28 -1.17106 0.00000 0.00000 -0.00024 -0.00020 -1.17125 Y28 7.20444 0.00000 0.00000 0.00014 0.00013 7.20458 Z28 -1.93440 0.00000 0.00000 0.00083 0.00087 -1.93353 X29 -0.79686 -0.00000 0.00000 0.00023 0.00026 -0.79661 Y29 5.82332 -0.00000 0.00000 -0.00040 -0.00044 5.82287 Z29 1.08931 -0.00000 0.00000 0.00053 0.00056 1.08987 X30 1.82556 0.00000 0.00000 -0.00004 0.00000 1.82556 Y30 7.28497 0.00000 0.00000 -0.00000 -0.00004 7.28493 Z30 -0.40321 0.00000 0.00000 0.00046 0.00050 -0.40271 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.003960 0.001800 NO RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-2.118704D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.232648D+01 0.591331D+01 0.197247D+02 x -0.967648D+00 -0.245952D+01 -0.820406D+01 y 0.208857D+01 0.530862D+01 0.177076D+02 z -0.337664D+00 -0.858256D+00 -0.286283D+01 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 0.119115D+03 0.176510D+02 0.196394D+02 aniso 0.192330D+02 0.285004D+01 0.317110D+01 xx 0.129682D+03 0.192168D+02 0.213816D+02 yx 0.978477D+00 0.144995D+00 0.161329D+00 yy 0.117568D+03 0.174218D+02 0.193844D+02 zx 0.255469D+01 0.378565D+00 0.421211D+00 zy 0.425589D+01 0.630658D+00 0.701702D+00 zz 0.110095D+03 0.163143D+02 0.181521D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -2.84837754 1.60418386 -0.20165237 8 -1.42870651 2.71459288 2.81869575 1 0.67965261 1.61925954 3.04361637 1 -1.15195918 4.48558146 2.53775201 6 -5.45492004 2.65993462 0.20661915 1 -5.36494743 4.71517411 0.17403935 1 -6.66108521 2.02258510 -1.34516892 1 -6.25439217 2.04233845 1.99607589 6 3.31026621 -1.31383223 -2.95123817 7 -2.55493114 -0.94551711 -0.09055385 1 -0.78550071 -1.59215382 -0.53421532 6 -3.87287027 -2.42521223 1.80411996 1 -3.14980804 -4.35232488 1.72834457 1 -3.58460878 -1.67693196 3.71414006 1 -5.90065900 -2.49635671 1.42350277 8 -1.53369163 2.84144039 -1.90916039 1 0.09080411 1.94403995 -2.43944479 6 5.26316004 -2.50597493 -4.68094970 1 6.48574603 -3.78589849 -3.62704230 1 4.26824818 -3.61106494 -6.11722033 1 6.37239835 -1.05905773 -5.63886791 8 2.51665948 0.84682342 -3.51802115 8 2.57157346 -2.58641991 -1.07241153 1 4.14984873 1.48723999 3.36662400 7 2.60481798 0.35288412 3.29993175 1 2.75828425 -0.77248770 1.70102402 6 2.41608037 -1.21947555 5.58382946 1 2.15958536 -0.01559287 7.23555428 1 0.76925499 -2.44300681 5.40116242 1 4.09289457 -2.39116790 5.83923160 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.232648D+01 0.591331D+01 0.197247D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.232648D+01 0.591331D+01 0.197247D+02 Dipole polarizability, Alpha (dipole orientation). 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Elapsed time: 0 days 0 hours 6 minutes 9.6 seconds. File lengths (MBytes): RWF= 394 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 2 14:40:02 2018.