Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-a03/l1.exe "/home/rzepa/run/10049101/Gau-26778.inp" -scrdir="/home/rzepa/run/10049101/" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 26779. 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 5-Aug-2018 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=22000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1893563.cx1/rwf ---------------------------------------------------------------------- # freq wb97xd/6-311g(d,p) scrf=(cpcm,solvent=p-xylene) pop=always inte gral=(acc2e=14,grid=ultrafine) scf=conver=10 ---------------------------------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5,40=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=14,98=1/2; 8/6=4,10=90,11=11,87=14/1; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/8=1,10=1,25=1,87=14/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.63891 -0.25097 -0.07699 O -1.09567 0.17777 1.13056 H 0.66834 -1.2884 -0.6615 H -0.12298 0.16494 1.06261 C -3.12818 -0.47299 0.14139 H -3.58214 0.48108 0.41023 H -3.59087 -0.83462 -0.77927 H -3.31009 -1.18684 0.94553 C 2.28996 -0.55595 0.10833 N -0.9165 -1.48164 -0.50112 H -1.2303 -1.68986 -1.44378 C -1.08203 -2.65586 0.35986 H -0.38609 -3.43261 0.03749 H -0.83402 -2.37413 1.3836 H -2.09677 -3.06586 0.34279 O -1.48899 0.66107 -1.11209 H -0.70116 1.23999 -0.94793 C 3.78816 -0.56014 -0.00459 H 4.15772 -1.58674 0.00245 H 4.07414 -0.1146 -0.96021 H 4.22804 0.00651 0.81293 O 1.69607 -1.31423 -0.77425 O 1.69375 0.11198 0.94367 N 0.45757 2.49761 -0.49916 H 0.93332 2.99469 -1.24245 C -0.36363 3.41327 0.29731 H -0.87001 2.83508 1.07186 H 0.20469 4.22193 0.77148 H -1.13101 3.85566 -0.34111 H 1.1682 2.06512 0.0823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.638906 -0.250968 -0.076992 2 8 0 -1.095672 0.177770 1.130563 3 1 0 0.668340 -1.288403 -0.661497 4 1 0 -0.122980 0.164942 1.062608 5 6 0 -3.128181 -0.472987 0.141391 6 1 0 -3.582144 0.481081 0.410231 7 1 0 -3.590868 -0.834622 -0.779270 8 1 0 -3.310093 -1.186837 0.945531 9 6 0 2.289963 -0.555952 0.108328 10 7 0 -0.916504 -1.481639 -0.501118 11 1 0 -1.230302 -1.689861 -1.443780 12 6 0 -1.082025 -2.655863 0.359862 13 1 0 -0.386093 -3.432606 0.037486 14 1 0 -0.834018 -2.374134 1.383602 15 1 0 -2.096766 -3.065857 0.342787 16 8 0 -1.488992 0.661074 -1.112092 17 1 0 -0.701163 1.239993 -0.947925 18 6 0 3.788163 -0.560144 -0.004593 19 1 0 4.157717 -1.586741 0.002448 20 1 0 4.074143 -0.114598 -0.960208 21 1 0 4.228041 0.006508 0.812925 22 8 0 1.696072 -1.314233 -0.774252 23 8 0 1.693745 0.111983 0.943671 24 7 0 0.457567 2.497608 -0.499164 25 1 0 0.933318 2.994690 -1.242448 26 6 0 -0.363627 3.413269 0.297308 27 1 0 -0.870006 2.835080 1.071863 28 1 0 0.204688 4.221927 0.771478 29 1 0 -1.131010 3.855659 -0.341109 30 1 0 1.168201 2.065119 0.082299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.391800 0.000000 3 H 2.596402 2.910821 0.000000 4 H 1.941572 0.975147 2.389757 0.000000 5 C 1.521487 2.352241 3.965237 3.207308 0.000000 6 H 2.132945 2.606419 4.727186 3.534311 1.090231 7 H 2.154995 3.301273 4.284932 4.051900 1.092005 8 H 2.171237 2.607690 4.291944 3.463914 1.090557 9 C 3.945044 3.611902 1.938756 2.693071 5.418880 10 N 1.488724 2.334121 1.604616 2.405441 2.514301 11 H 2.026198 3.183302 2.092362 3.308842 2.755992 12 C 2.506886 2.936604 2.444770 3.061137 2.999905 13 H 3.421325 3.838377 2.489581 3.749994 4.035987 14 H 2.699817 2.577733 2.760131 2.656223 3.228100 15 H 2.882612 3.484809 3.437112 3.853834 2.797741 16 O 1.387706 2.327614 2.942376 2.615618 2.354624 17 H 1.964905 2.367291 2.889700 2.352078 3.164068 18 C 5.436351 5.068031 3.270349 4.118459 6.918433 19 H 5.949070 5.655461 3.564489 4.745176 7.371843 20 H 5.782525 5.584245 3.614767 4.667523 7.294891 21 H 5.939639 5.335930 4.064749 4.361058 7.402356 22 O 3.569143 3.694351 1.034221 2.978416 4.981919 23 O 3.504290 2.796445 2.364128 1.821384 4.923090 24 N 3.482542 3.232678 3.795347 2.866618 4.700248 25 H 4.302199 4.205118 4.330428 3.799542 5.516844 26 C 3.897829 3.420330 4.908155 3.345926 4.771798 27 H 3.381533 2.667521 4.730133 2.772683 4.111987 28 H 4.911775 4.263225 5.712454 4.080594 5.791998 29 H 4.146336 3.961557 5.459092 4.075284 4.791521 30 H 3.642730 3.128269 3.471196 2.497764 4.990428 6 7 8 9 10 6 H 0.000000 7 H 1.773714 0.000000 8 H 1.772712 1.782646 0.000000 9 C 5.970613 5.953962 5.697328 0.000000 10 N 3.433433 2.765542 2.812289 3.392602 0.000000 11 H 3.698852 2.597168 3.207393 4.010867 1.015105 12 C 4.011677 3.302852 2.732276 3.980352 1.465430 13 H 5.066619 4.205615 3.797078 3.929559 2.092296 14 H 4.080674 3.827314 2.780742 3.832932 2.086988 15 H 3.845993 2.910286 2.316501 5.059445 2.148241 16 O 2.594446 2.601107 3.311344 4.153442 2.300489 17 H 3.274231 3.561301 4.034996 3.645260 2.766458 18 C 7.455042 7.424659 7.188930 1.502455 4.819708 19 H 8.021697 7.824151 7.537739 2.135940 5.100230 20 H 7.800748 7.700881 7.701200 2.125996 5.194817 21 H 7.834946 8.023585 7.633159 2.137514 5.514312 22 O 5.699624 5.308652 5.294863 1.306386 2.632144 23 O 5.315618 5.638415 5.169655 1.224504 3.382373 24 N 4.605719 5.250909 5.464205 3.612610 4.209808 25 H 5.425770 5.945286 6.346570 4.033874 4.899891 26 C 4.355379 5.442305 5.501166 4.778281 4.990319 27 H 3.651679 4.929148 4.705933 4.734227 4.594616 28 H 5.335216 6.509973 6.452806 5.255118 5.950398 29 H 4.237965 5.314285 5.641862 5.600657 5.344003 30 H 5.018216 5.639108 5.601384 2.851147 4.155221 11 12 13 14 15 11 H 0.000000 12 C 2.051407 0.000000 13 H 2.438032 1.091594 0.000000 14 H 2.935875 1.090377 1.770036 0.000000 15 H 2.415770 1.094571 1.775983 1.776600 0.000000 16 O 2.388270 3.651622 4.392736 3.983713 4.046737 17 H 3.018262 4.127112 4.785759 4.302974 4.706802 18 C 5.341583 5.314471 5.067270 5.155793 6.405596 19 H 5.579692 5.359633 4.904554 5.238797 6.436006 20 H 5.554497 5.898023 5.647856 5.889736 6.963321 21 H 6.145233 5.957372 5.806810 5.622950 7.047243 22 O 3.025397 3.286945 3.079259 3.490140 4.324533 23 O 4.182896 3.963168 4.208445 3.572660 4.982740 24 N 4.612602 5.446699 6.013917 5.380230 6.179453 25 H 5.163991 6.209489 6.684999 6.232486 6.958779 26 C 5.461177 6.111822 6.850841 5.907227 6.707079 27 H 5.189736 5.540970 6.370871 5.218658 6.071042 28 H 6.474241 7.009212 7.712305 6.705343 7.654558 29 H 5.654957 6.549327 7.336010 6.470947 7.021950 30 H 4.709736 5.237197 5.713389 5.040758 6.087264 16 17 18 19 20 16 O 0.000000 17 H 0.991349 0.000000 18 C 5.528679 4.927922 0.000000 19 H 6.179012 5.701083 1.091110 0.000000 20 H 5.619004 4.963730 1.092472 1.760936 0.000000 21 H 6.067834 5.377651 1.087623 1.788927 1.783915 22 O 3.763058 3.507274 2.353268 2.595615 2.670005 23 O 3.828508 3.253633 2.395318 3.137311 3.056532 24 N 2.745474 1.767947 4.548331 5.533953 4.485065 25 H 3.366057 2.416037 4.724327 5.738992 4.428557 26 C 3.290506 2.527383 5.754695 6.747562 5.806978 27 H 3.143104 2.579216 5.863859 6.780424 6.105286 28 H 4.369904 3.559332 6.025926 7.068131 6.064393 29 H 3.305743 2.719320 6.618974 7.596603 6.575701 30 H 3.233974 2.288387 3.709954 4.720134 3.779218 21 22 23 24 25 21 H 0.000000 22 O 3.267163 0.000000 23 O 2.539857 2.232791 0.000000 24 N 4.705702 4.017425 3.049773 0.000000 25 H 4.899897 4.400888 3.696940 1.012868 0.000000 26 C 5.740670 5.266866 3.943229 1.465320 2.056240 27 H 5.835919 5.216291 3.742260 2.084338 2.938280 28 H 5.827422 5.938230 4.374766 2.156793 2.468382 29 H 6.698297 5.908281 4.862614 2.095915 2.411458 30 H 3.759563 3.525953 2.198385 1.014961 1.635306 26 27 28 29 30 26 C 0.000000 27 H 1.091173 0.000000 28 H 1.096242 1.780040 0.000000 29 H 1.091862 1.762440 1.776539 0.000000 30 H 2.051886 2.392982 2.460721 2.944771 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 -1.638906 -0.250968 -0.076992 2 8 0 -1.095672 0.177770 1.130563 3 1 0 0.668340 -1.288403 -0.661497 4 1 0 -0.122980 0.164942 1.062608 5 6 0 -3.128181 -0.472987 0.141391 6 1 0 -3.582144 0.481081 0.410231 7 1 0 -3.590868 -0.834622 -0.779270 8 1 0 -3.310093 -1.186837 0.945531 9 6 0 2.289963 -0.555952 0.108328 10 7 0 -0.916504 -1.481639 -0.501118 11 1 0 -1.230302 -1.689861 -1.443780 12 6 0 -1.082025 -2.655863 0.359862 13 1 0 -0.386093 -3.432606 0.037486 14 1 0 -0.834018 -2.374134 1.383602 15 1 0 -2.096766 -3.065857 0.342787 16 8 0 -1.488992 0.661074 -1.112092 17 1 0 -0.701163 1.239993 -0.947925 18 6 0 3.788163 -0.560144 -0.004593 19 1 0 4.157717 -1.586741 0.002448 20 1 0 4.074143 -0.114598 -0.960208 21 1 0 4.228041 0.006508 0.812925 22 8 0 1.696072 -1.314233 -0.774252 23 8 0 1.693745 0.111983 0.943671 24 7 0 0.457567 2.497608 -0.499164 25 1 0 0.933318 2.994690 -1.242448 26 6 0 -0.363627 3.413269 0.297308 27 1 0 -0.870006 2.835080 1.071863 28 1 0 0.204689 4.221927 0.771478 29 1 0 -1.131010 3.855659 -0.341109 30 1 0 1.168201 2.065119 0.082299 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8891995 0.6732335 0.4417178 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 837.8259644549 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 = 837.8051100416 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 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= 13841712. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 2126. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2133 2011. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1764 764. Error on total polarization charges = 0.00584 SCF Done: E(RwB97XD) = -649.928739169 A.U. after 16 cycles NFock= 16 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=2791226034. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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= 3.54D+01 1.60D+00. AX will form 90 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 90 vectors produced by pass 1 Test12= 1.47D-14 1.08D-09 XBig12= 2.91D+00 3.01D-01. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 90 vectors produced by pass 2 Test12= 1.47D-14 1.08D-09 XBig12= 6.38D-02 2.21D-02. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 90 vectors produced by pass 3 Test12= 1.47D-14 1.08D-09 XBig12= 3.90D-04 2.17D-03. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 90 vectors produced by pass 4 Test12= 1.47D-14 1.08D-09 XBig12= 2.54D-06 1.82D-04. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 90 vectors produced by pass 5 Test12= 1.47D-14 1.08D-09 XBig12= 1.27D-08 9.84D-06. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 79 vectors produced by pass 6 Test12= 1.47D-14 1.08D-09 XBig12= 6.27D-11 7.03D-07. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. 14 vectors produced by pass 7 Test12= 1.47D-14 1.08D-09 XBig12= 3.05D-13 5.54D-08. 3 vectors produced by pass 8 Test12= 1.47D-14 1.08D-09 XBig12= 1.48D-15 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 636 with 93 vectors. Isotropic polarizability for W= 0.000000 115.28 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 -- -19.26717 -19.23473 -19.23209 -19.21482 -14.43997 Alpha occ. eigenvalues -- -14.41991 -10.42178 -10.40748 -10.30527 -10.29535 Alpha occ. eigenvalues -- -10.28938 -10.26483 -1.20659 -1.16681 -1.11316 Alpha occ. eigenvalues -- -1.08090 -1.00500 -0.98609 -0.85421 -0.83455 Alpha occ. eigenvalues -- -0.78045 -0.75903 -0.70163 -0.68338 -0.63475 Alpha occ. eigenvalues -- -0.61812 -0.59541 -0.58271 -0.56911 -0.56216 Alpha occ. eigenvalues -- -0.55478 -0.54297 -0.53290 -0.50417 -0.49665 Alpha occ. eigenvalues -- -0.49505 -0.48514 -0.47531 -0.47279 -0.46632 Alpha occ. eigenvalues -- -0.46135 -0.45384 -0.44983 -0.42882 -0.40180 Alpha occ. eigenvalues -- -0.37443 -0.36989 -0.36174 -0.34228 -0.33601 Alpha virt. eigenvalues -- 0.08084 0.11589 0.13012 0.14034 0.16196 Alpha virt. eigenvalues -- 0.16460 0.17168 0.18709 0.18929 0.19208 Alpha virt. eigenvalues -- 0.19830 0.20488 0.21017 0.21397 0.22010 Alpha virt. eigenvalues -- 0.23340 0.25257 0.26601 0.26999 0.27499 Alpha virt. eigenvalues -- 0.28704 0.29119 0.30531 0.32510 0.33558 Alpha virt. eigenvalues -- 0.35504 0.36971 0.38253 0.39076 0.39783 Alpha virt. eigenvalues -- 0.40315 0.40895 0.41332 0.42313 0.43706 Alpha virt. eigenvalues -- 0.43765 0.44801 0.46689 0.47646 0.50050 Alpha virt. eigenvalues -- 0.51620 0.53483 0.54388 0.55867 0.57224 Alpha virt. eigenvalues -- 0.57861 0.58472 0.61241 0.62090 0.63151 Alpha virt. eigenvalues -- 0.63711 0.64780 0.65700 0.65771 0.66045 Alpha virt. eigenvalues -- 0.67218 0.67414 0.68177 0.68255 0.69050 Alpha virt. eigenvalues -- 0.69286 0.70490 0.71819 0.73180 0.73929 Alpha virt. eigenvalues -- 0.77427 0.78799 0.80598 0.81196 0.83914 Alpha virt. eigenvalues -- 0.84422 0.84684 0.87264 0.89713 0.90821 Alpha virt. eigenvalues -- 0.96638 0.97191 0.99109 1.00970 1.01491 Alpha virt. eigenvalues -- 1.04350 1.06003 1.08903 1.09605 1.11152 Alpha virt. eigenvalues -- 1.11886 1.13646 1.16732 1.18224 1.20207 Alpha virt. eigenvalues -- 1.24633 1.26899 1.27520 1.27814 1.30177 Alpha virt. eigenvalues -- 1.31405 1.32815 1.37775 1.40343 1.41783 Alpha virt. eigenvalues -- 1.44936 1.46568 1.47614 1.49345 1.50067 Alpha virt. eigenvalues -- 1.52146 1.52486 1.53061 1.53558 1.54324 Alpha virt. eigenvalues -- 1.55028 1.55688 1.57107 1.57899 1.58121 Alpha virt. eigenvalues -- 1.58476 1.59342 1.60353 1.61762 1.62590 Alpha virt. eigenvalues -- 1.64010 1.65075 1.65657 1.68039 1.69080 Alpha virt. eigenvalues -- 1.71569 1.72379 1.73222 1.73874 1.75667 Alpha virt. eigenvalues -- 1.77055 1.78588 1.80123 1.81633 1.83485 Alpha virt. eigenvalues -- 1.84958 1.85274 1.86443 1.87265 1.88835 Alpha virt. eigenvalues -- 1.90462 1.93018 1.94240 1.94991 1.95674 Alpha virt. eigenvalues -- 1.97459 1.98968 2.00867 2.02418 2.06141 Alpha virt. eigenvalues -- 2.10441 2.12274 2.14369 2.14750 2.17062 Alpha virt. eigenvalues -- 2.22445 2.22741 2.23694 2.26504 2.27923 Alpha virt. eigenvalues -- 2.29484 2.32041 2.35416 2.39033 2.40155 Alpha virt. eigenvalues -- 2.41064 2.43584 2.44748 2.46565 2.47874 Alpha virt. eigenvalues -- 2.48233 2.50767 2.52023 2.52938 2.53595 Alpha virt. eigenvalues -- 2.54433 2.56908 2.58121 2.58647 2.59376 Alpha virt. eigenvalues -- 2.60972 2.61200 2.62798 2.63965 2.65111 Alpha virt. eigenvalues -- 2.65628 2.66760 2.67747 2.68594 2.69525 Alpha virt. eigenvalues -- 2.71764 2.74137 2.75008 2.76136 2.79886 Alpha virt. eigenvalues -- 2.80917 2.81767 2.82730 2.86983 2.91343 Alpha virt. eigenvalues -- 2.91769 2.94426 2.95249 2.97536 2.99653 Alpha virt. eigenvalues -- 3.01334 3.04362 3.07749 3.10330 3.13507 Alpha virt. eigenvalues -- 3.14144 3.19700 3.20332 3.20928 3.22458 Alpha virt. eigenvalues -- 3.23812 3.28596 3.30264 3.32147 3.33141 Alpha virt. eigenvalues -- 3.38309 3.43387 3.45677 3.52850 3.54225 Alpha virt. eigenvalues -- 3.60155 3.66444 3.69300 3.76334 3.81502 Alpha virt. eigenvalues -- 3.85820 3.87555 3.88212 3.88450 3.89776 Alpha virt. eigenvalues -- 3.91615 3.92916 3.93679 3.95903 3.99338 Alpha virt. eigenvalues -- 4.08958 4.13151 4.22823 4.24915 4.31603 Alpha virt. eigenvalues -- 4.39524 4.81336 4.82605 4.92995 4.93342 Alpha virt. eigenvalues -- 4.97314 5.07671 5.09180 5.13348 5.21362 Alpha virt. eigenvalues -- 5.38390 5.43163 5.47285 5.71452 5.77563 Alpha virt. eigenvalues -- 5.94304 5.99518 23.74399 23.89216 24.01997 Alpha virt. eigenvalues -- 24.02449 24.04778 24.07187 35.67762 35.70447 Alpha virt. eigenvalues -- 50.01699 50.08375 50.11127 50.12321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.754330 0.286574 -0.003500 -0.035693 0.352249 -0.027515 2 O 0.286574 7.957588 -0.002060 0.318830 -0.066551 0.001563 3 H -0.003500 -0.002060 0.353156 0.005838 0.002985 -0.000209 4 H -0.035693 0.318830 0.005838 0.394505 0.005199 -0.000172 5 C 0.352249 -0.066551 0.002985 0.005199 4.958452 0.394225 6 H -0.027515 0.001563 -0.000209 -0.000172 0.394225 0.525804 7 H -0.035283 0.004636 -0.000185 -0.000341 0.394814 -0.017444 8 H -0.026653 0.002874 -0.000223 -0.000245 0.390301 -0.019534 9 C 0.003055 0.000696 -0.037740 -0.005537 0.000008 0.000002 10 N 0.228393 -0.063453 0.108312 -0.002409 -0.069149 0.007202 11 H -0.029494 0.005015 -0.005843 -0.000540 -0.003825 -0.000232 12 C -0.056628 -0.003083 -0.014960 -0.000792 -0.005491 -0.000064 13 H 0.005477 -0.000054 -0.007797 -0.000187 -0.000443 0.000051 14 H -0.004609 0.016223 -0.001884 0.001543 -0.004597 -0.000046 15 H -0.006200 -0.000803 0.002874 0.000040 0.004375 -0.000234 16 O 0.326150 -0.052032 0.005316 0.002003 -0.076013 0.004930 17 H -0.045115 0.005501 0.002820 0.001323 0.006882 -0.000636 18 C 0.000072 -0.000043 0.004728 0.001485 0.000000 0.000000 19 H 0.000004 0.000003 -0.000226 -0.000144 -0.000000 -0.000000 20 H -0.000012 0.000004 -0.000175 -0.000046 -0.000000 -0.000000 21 H -0.000010 0.000005 -0.000166 -0.000011 -0.000000 -0.000000 22 O 0.000476 0.000169 0.281335 -0.001432 -0.000048 0.000006 23 O 0.002300 -0.017677 0.007408 0.051114 0.000043 0.000006 24 N -0.002878 0.001832 -0.000103 0.001705 -0.000011 -0.000127 25 H 0.000181 -0.000028 0.000072 -0.000006 0.000009 0.000000 26 C 0.001965 -0.007539 -0.000076 -0.000067 -0.000405 0.000227 27 H 0.000198 0.018350 -0.000021 -0.001222 -0.000368 0.000533 28 H -0.000034 -0.000017 -0.000010 0.000132 -0.000011 0.000002 29 H 0.000272 -0.000166 -0.000006 -0.000058 -0.000045 0.000111 30 H 0.001351 0.001054 -0.000300 -0.002030 0.000064 0.000004 7 8 9 10 11 12 1 C -0.035283 -0.026653 0.003055 0.228393 -0.029494 -0.056628 2 O 0.004636 0.002874 0.000696 -0.063453 0.005015 -0.003083 3 H -0.000185 -0.000223 -0.037740 0.108312 -0.005843 -0.014960 4 H -0.000341 -0.000245 -0.005537 -0.002409 -0.000540 -0.000792 5 C 0.394814 0.390301 0.000008 -0.069149 -0.003825 -0.005491 6 H -0.017444 -0.019534 0.000002 0.007202 -0.000232 -0.000064 7 H 0.553766 -0.023654 0.000003 0.000409 0.002242 -0.000495 8 H -0.023654 0.554712 0.000002 -0.002299 -0.000096 0.001004 9 C 0.000003 0.000002 4.544287 -0.003856 0.000322 0.001626 10 N 0.000409 -0.002299 -0.003856 6.951749 0.344746 0.243392 11 H 0.002242 -0.000096 0.000322 0.344746 0.467259 -0.028395 12 C -0.000495 0.001004 0.001626 0.243392 -0.028395 4.848954 13 H -0.000016 0.000462 0.000404 -0.026898 -0.003765 0.407916 14 H 0.000232 0.000230 0.000409 -0.036609 0.007444 0.406807 15 H -0.000284 -0.001094 -0.000009 -0.030447 -0.007280 0.412443 16 O 0.002928 0.004469 -0.000542 -0.077043 0.007355 0.003817 17 H -0.000061 -0.000353 0.001032 0.001167 0.000479 -0.000408 18 C 0.000000 -0.000000 0.345359 -0.000236 0.000013 0.000001 19 H -0.000000 0.000000 -0.027237 0.000012 -0.000001 -0.000000 20 H -0.000000 -0.000000 -0.024673 0.000014 0.000000 -0.000001 21 H -0.000000 0.000000 -0.037050 0.000037 -0.000001 -0.000006 22 O 0.000006 -0.000001 0.383734 -0.061686 0.001440 0.006027 23 O 0.000006 -0.000003 0.539870 -0.001248 -0.000008 -0.000450 24 N 0.000019 0.000025 0.001663 -0.000479 -0.000027 -0.000005 25 H -0.000001 -0.000001 0.000033 -0.000016 0.000001 -0.000000 26 C -0.000002 0.000011 0.000036 0.000080 -0.000009 -0.000002 27 H 0.000004 -0.000015 -0.000095 0.000376 -0.000035 0.000001 28 H 0.000000 0.000002 0.000031 0.000002 -0.000001 -0.000000 29 H -0.000003 -0.000000 -0.000011 0.000018 -0.000001 -0.000000 30 H -0.000005 -0.000010 -0.003029 -0.000066 -0.000013 0.000032 13 14 15 16 17 18 1 C 0.005477 -0.004609 -0.006200 0.326150 -0.045115 0.000072 2 O -0.000054 0.016223 -0.000803 -0.052032 0.005501 -0.000043 3 H -0.007797 -0.001884 0.002874 0.005316 0.002820 0.004728 4 H -0.000187 0.001543 0.000040 0.002003 0.001323 0.001485 5 C -0.000443 -0.004597 0.004375 -0.076013 0.006882 0.000000 6 H 0.000051 -0.000046 -0.000234 0.004930 -0.000636 0.000000 7 H -0.000016 0.000232 -0.000284 0.002928 -0.000061 0.000000 8 H 0.000462 0.000230 -0.001094 0.004469 -0.000353 -0.000000 9 C 0.000404 0.000409 -0.000009 -0.000542 0.001032 0.345359 10 N -0.026898 -0.036609 -0.030447 -0.077043 0.001167 -0.000236 11 H -0.003765 0.007444 -0.007280 0.007355 0.000479 0.000013 12 C 0.407916 0.406807 0.412443 0.003817 -0.000408 0.000001 13 H 0.538052 -0.020302 -0.030178 -0.000310 -0.000059 -0.000010 14 H -0.020302 0.521003 -0.029295 0.000510 -0.000170 0.000026 15 H -0.030178 -0.029295 0.558958 -0.000196 -0.000000 -0.000001 16 O -0.000310 0.000510 -0.000196 7.989230 0.321901 -0.000003 17 H -0.000059 -0.000170 -0.000000 0.321901 0.377782 -0.000065 18 C -0.000010 0.000026 -0.000001 -0.000003 -0.000065 4.964511 19 H 0.000022 -0.000010 0.000000 -0.000000 -0.000004 0.391339 20 H -0.000002 0.000001 0.000000 0.000000 0.000007 0.390203 21 H -0.000004 -0.000004 0.000000 0.000000 0.000001 0.395581 22 O 0.004369 0.000116 -0.000202 -0.000052 0.001128 -0.085817 23 O -0.000071 0.000841 -0.000013 -0.000186 -0.000988 -0.074247 24 N -0.000001 -0.000007 -0.000001 -0.040791 0.091201 -0.000055 25 H -0.000000 0.000001 0.000000 0.000758 -0.003399 0.000075 26 C 0.000001 0.000012 0.000000 0.008726 -0.016066 0.000012 27 H 0.000001 -0.000043 -0.000000 0.000127 -0.003585 -0.000003 28 H 0.000000 0.000000 -0.000000 0.000038 0.002412 -0.000001 29 H 0.000000 0.000000 0.000000 0.002052 -0.003813 0.000000 30 H 0.000004 -0.000030 0.000001 0.001711 -0.008056 -0.001044 19 20 21 22 23 24 1 C 0.000004 -0.000012 -0.000010 0.000476 0.002300 -0.002878 2 O 0.000003 0.000004 0.000005 0.000169 -0.017677 0.001832 3 H -0.000226 -0.000175 -0.000166 0.281335 0.007408 -0.000103 4 H -0.000144 -0.000046 -0.000011 -0.001432 0.051114 0.001705 5 C -0.000000 -0.000000 -0.000000 -0.000048 0.000043 -0.000011 6 H -0.000000 -0.000000 -0.000000 0.000006 0.000006 -0.000127 7 H -0.000000 -0.000000 -0.000000 0.000006 0.000006 0.000019 8 H 0.000000 -0.000000 0.000000 -0.000001 -0.000003 0.000025 9 C -0.027237 -0.024673 -0.037050 0.383734 0.539870 0.001663 10 N 0.000012 0.000014 0.000037 -0.061686 -0.001248 -0.000479 11 H -0.000001 0.000000 -0.000001 0.001440 -0.000008 -0.000027 12 C -0.000000 -0.000001 -0.000006 0.006027 -0.000450 -0.000005 13 H 0.000022 -0.000002 -0.000004 0.004369 -0.000071 -0.000001 14 H -0.000010 0.000001 -0.000004 0.000116 0.000841 -0.000007 15 H 0.000000 0.000000 0.000000 -0.000202 -0.000013 -0.000001 16 O -0.000000 0.000000 0.000000 -0.000052 -0.000186 -0.040791 17 H -0.000004 0.000007 0.000001 0.001128 -0.000988 0.091201 18 C 0.391339 0.390203 0.395581 -0.085817 -0.074247 -0.000055 19 H 0.511339 -0.017295 -0.016843 0.004456 0.001832 -0.000006 20 H -0.017295 0.510856 -0.015601 0.002891 0.000473 0.000127 21 H -0.016843 -0.015601 0.514432 0.004522 0.008644 -0.000038 22 O 0.004456 0.002891 0.004522 7.885920 -0.082397 -0.000141 23 O 0.001832 0.000473 0.008644 -0.082397 7.991193 -0.007069 24 N -0.000006 0.000127 -0.000038 -0.000141 -0.007069 6.636278 25 H -0.000002 0.000002 -0.000011 -0.000014 -0.000035 0.366871 26 C -0.000000 -0.000005 -0.000002 -0.000004 0.000039 0.262796 27 H 0.000000 -0.000001 -0.000001 -0.000002 0.000299 -0.034312 28 H -0.000000 0.000002 -0.000000 -0.000000 -0.000072 -0.031881 29 H -0.000000 0.000000 -0.000000 -0.000000 -0.000022 -0.031947 30 H 0.000115 -0.000312 0.000337 0.000033 0.021102 0.349221 25 26 27 28 29 30 1 C 0.000181 0.001965 0.000198 -0.000034 0.000272 0.001351 2 O -0.000028 -0.007539 0.018350 -0.000017 -0.000166 0.001054 3 H 0.000072 -0.000076 -0.000021 -0.000010 -0.000006 -0.000300 4 H -0.000006 -0.000067 -0.001222 0.000132 -0.000058 -0.002030 5 C 0.000009 -0.000405 -0.000368 -0.000011 -0.000045 0.000064 6 H 0.000000 0.000227 0.000533 0.000002 0.000111 0.000004 7 H -0.000001 -0.000002 0.000004 0.000000 -0.000003 -0.000005 8 H -0.000001 0.000011 -0.000015 0.000002 -0.000000 -0.000010 9 C 0.000033 0.000036 -0.000095 0.000031 -0.000011 -0.003029 10 N -0.000016 0.000080 0.000376 0.000002 0.000018 -0.000066 11 H 0.000001 -0.000009 -0.000035 -0.000001 -0.000001 -0.000013 12 C -0.000000 -0.000002 0.000001 -0.000000 -0.000000 0.000032 13 H -0.000000 0.000001 0.000001 0.000000 0.000000 0.000004 14 H 0.000001 0.000012 -0.000043 0.000000 0.000000 -0.000030 15 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000001 16 O 0.000758 0.008726 0.000127 0.000038 0.002052 0.001711 17 H -0.003399 -0.016066 -0.003585 0.002412 -0.003813 -0.008056 18 C 0.000075 0.000012 -0.000003 -0.000001 0.000000 -0.001044 19 H -0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.000115 20 H 0.000002 -0.000005 -0.000001 0.000002 0.000000 -0.000312 21 H -0.000011 -0.000002 -0.000001 -0.000000 -0.000000 0.000337 22 O -0.000014 -0.000004 -0.000002 -0.000000 -0.000000 0.000033 23 O -0.000035 0.000039 0.000299 -0.000072 -0.000022 0.021102 24 N 0.366871 0.262796 -0.034312 -0.031881 -0.031947 0.349221 25 H 0.474605 -0.036773 0.007762 -0.004330 -0.006614 -0.026523 26 C -0.036773 4.830874 0.400910 0.412774 0.409770 -0.038701 27 H 0.007762 0.400910 0.534708 -0.030991 -0.022655 -0.003664 28 H -0.004330 0.412774 -0.030991 0.578997 -0.031500 -0.008264 29 H -0.006614 0.409770 -0.022655 -0.031500 0.549042 0.008298 30 H -0.026523 -0.038701 -0.003664 -0.008264 0.008298 0.479692 Mulliken charges: 1 1 C 0.310577 2 O -0.407412 3 H 0.300641 4 H 0.267218 5 C -0.282649 6 H 0.131547 7 H 0.118708 8 H 0.120093 9 C 0.317208 10 N -0.510015 11 H 0.243250 12 C -0.221240 13 H 0.133339 14 H 0.142209 15 H 0.127545 16 O -0.434852 17 H 0.269144 18 C -0.331881 19 H 0.152645 20 H 0.153544 21 H 0.146187 22 O -0.344833 23 O -0.440683 24 N -0.561861 25 H 0.227383 26 C -0.228583 27 H 0.133743 28 H 0.112721 29 H 0.127276 30 H 0.229031 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.310577 2 O -0.140193 5 C 0.087699 9 C 0.317208 10 N -0.266765 12 C 0.181853 16 O -0.165708 18 C 0.120495 22 O -0.044193 23 O -0.440683 24 N -0.105446 26 C 0.145157 APT charges: 1 1 C 1.338482 2 O -0.905523 3 H 0.749466 4 H 0.500029 5 C -0.055399 6 H 0.003830 7 H -0.001554 8 H 0.001718 9 C 1.385918 10 N -0.818964 11 H 0.164479 12 C 0.275262 13 H -0.008161 14 H 0.029351 15 H -0.043332 16 O -1.025939 17 H 0.572142 18 C -0.117712 19 H 0.034095 20 H 0.034751 21 H 0.022240 22 O -1.116708 23 O -1.036861 24 N -0.610823 25 H 0.146696 26 C 0.322590 27 H 0.024850 28 H -0.071176 29 H -0.016088 30 H 0.222344 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.338482 2 O -0.405495 5 C -0.051406 9 C 1.385918 10 N -0.654485 12 C 0.253119 16 O -0.453797 18 C -0.026626 22 O -0.367242 23 O -1.036861 24 N -0.241783 26 C 0.260177 Electronic spatial extent (au): = 2719.1637 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1524 Y= -0.6818 Z= -1.0614 Tot= 2.4948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.3306 YY= -62.5220 ZZ= -79.9763 XY= 6.5860 XZ= -1.2962 YZ= -1.5353 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6124 YY= 7.4209 ZZ= -10.0333 XY= 6.5860 XZ= -1.2962 YZ= -1.5353 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.8645 YYY= 17.8665 ZZZ= -7.0941 XYY= 0.1120 XXY= -8.3749 XXZ= -2.1701 XZZ= 4.0132 YZZ= -0.6700 YYZ= -5.2275 XYZ= -10.6626 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1706.3990 YYYY= -1274.9076 ZZZZ= -285.7992 XXXY= -9.6668 XXXZ= -4.8734 YYYX= 19.6485 YYYZ= -20.5857 ZZZX= 1.3319 ZZZY= -1.2612 XXYY= -518.7041 XXZZ= -365.6383 YYZZ= -263.2072 XXYZ= -4.4880 YYXZ= 1.2357 ZZXY= 18.0505 N-N= 8.378051100416D+02 E-N=-3.199534554423D+03 KE= 6.476846407418D+02 Exact polarizability: 128.520 1.709 117.777 -2.122 4.908 99.552 Approx polarizability: 109.074 0.203 105.301 -1.543 6.378 104.689 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 --- -2.7725 0.0006 0.0007 0.0007 5.7575 6.9980 Low frequencies --- 30.3923 39.1341 63.1502 Diagonal vibrational polarizability: 140.2111747 95.9235525 102.0312712 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 -- 30.2502 39.1160 63.1411 Red. masses -- 4.4823 3.1011 3.0326 Frc consts -- 0.0024 0.0028 0.0071 IR Inten -- 4.4247 0.7254 2.6890 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.00 -0.05 0.00 -0.01 -0.00 -0.02 -0.02 0.01 2 8 0.04 0.04 -0.05 -0.04 -0.01 0.01 -0.02 -0.04 0.02 3 1 -0.01 -0.15 0.09 -0.03 0.00 -0.00 0.01 -0.08 0.11 4 1 0.04 0.02 -0.04 -0.04 -0.06 0.07 -0.02 0.00 0.00 5 6 0.04 0.11 -0.10 -0.01 0.03 -0.08 -0.02 -0.03 0.01 6 1 0.09 0.16 -0.19 -0.00 0.05 -0.10 -0.02 -0.03 0.02 7 1 0.05 0.08 -0.10 0.02 0.04 -0.10 -0.02 -0.02 0.01 8 1 -0.05 0.18 -0.06 -0.07 0.04 -0.08 -0.01 -0.03 0.01 9 6 0.00 -0.02 -0.05 -0.04 0.02 -0.01 -0.00 0.04 0.03 10 7 -0.01 -0.08 0.06 -0.01 -0.04 0.05 -0.02 -0.01 -0.02 11 1 0.02 -0.13 0.06 -0.01 -0.08 0.06 0.03 0.05 -0.05 12 6 -0.12 -0.01 0.14 -0.02 -0.00 0.09 -0.10 -0.06 -0.10 13 1 -0.15 -0.08 0.23 -0.04 -0.03 0.11 -0.08 -0.05 -0.08 14 1 -0.15 0.05 0.13 0.00 0.03 0.08 -0.19 -0.12 -0.06 15 1 -0.14 0.05 0.12 -0.03 0.02 0.13 -0.11 -0.05 -0.21 16 8 0.18 -0.09 -0.11 0.08 -0.03 -0.01 -0.03 0.00 0.03 17 1 0.08 0.02 0.00 0.10 -0.06 0.02 -0.02 -0.01 0.00 18 6 -0.00 0.03 -0.12 -0.05 0.19 -0.12 -0.01 0.16 -0.04 19 1 0.04 0.05 -0.06 0.06 0.23 -0.47 0.08 0.19 -0.33 20 1 -0.07 -0.04 -0.17 -0.18 0.52 -0.01 -0.10 0.44 0.06 21 1 0.02 0.12 -0.19 -0.04 -0.01 0.01 -0.01 0.00 0.07 22 8 -0.01 -0.15 0.08 -0.04 0.09 -0.06 0.01 -0.11 0.15 23 8 0.02 0.06 -0.10 -0.04 -0.14 0.12 -0.02 0.12 -0.04 24 7 -0.07 0.11 0.11 0.11 -0.08 0.07 0.04 -0.02 -0.11 25 1 -0.10 0.20 0.15 0.20 -0.13 0.09 -0.08 0.01 -0.16 26 6 -0.14 -0.00 0.17 0.05 -0.02 -0.06 0.18 -0.04 0.07 27 1 -0.11 -0.10 0.12 -0.04 0.03 -0.08 0.28 -0.07 0.11 28 1 -0.20 -0.00 0.24 0.02 -0.00 -0.05 0.26 -0.08 0.02 29 1 -0.16 -0.01 0.20 0.12 -0.04 -0.16 0.09 0.01 0.21 30 1 -0.04 0.11 0.08 0.04 -0.06 0.16 0.12 -0.05 -0.23 4 5 6 A A A Frequencies -- 69.2164 73.8948 99.1664 Red. masses -- 2.8779 1.2313 3.1860 Frc consts -- 0.0081 0.0040 0.0185 IR Inten -- 2.0612 0.3045 0.5483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 -0.00 -0.02 0.01 -0.01 -0.05 -0.00 2 8 -0.05 0.06 -0.05 -0.01 -0.03 0.02 -0.06 -0.05 0.02 3 1 -0.02 0.06 -0.06 -0.01 -0.01 0.02 -0.04 -0.03 -0.03 4 1 -0.05 0.06 -0.03 -0.01 -0.03 0.03 -0.06 -0.00 0.02 5 6 -0.02 -0.03 -0.05 -0.01 -0.00 -0.02 -0.01 -0.10 -0.07 6 1 -0.05 -0.03 -0.09 -0.00 -0.00 -0.01 -0.05 -0.12 -0.06 7 1 -0.00 -0.07 -0.05 0.00 0.01 -0.03 0.04 -0.08 -0.10 8 1 -0.02 -0.00 -0.03 -0.03 -0.01 -0.03 -0.03 -0.12 -0.09 9 6 -0.03 0.03 -0.02 -0.01 0.04 -0.01 -0.04 -0.02 -0.04 10 7 0.01 -0.00 0.03 -0.01 -0.02 0.00 0.02 -0.04 0.01 11 1 -0.02 -0.10 0.06 0.01 0.00 -0.01 -0.00 -0.09 0.03 12 6 0.11 0.06 0.14 -0.04 -0.03 -0.02 0.10 -0.02 0.06 13 1 0.11 0.06 0.16 -0.04 -0.03 -0.02 0.11 -0.01 0.05 14 1 0.16 0.16 0.10 -0.06 -0.05 -0.01 0.13 0.02 0.04 15 1 0.12 0.03 0.24 -0.04 -0.02 -0.05 0.11 -0.06 0.11 16 8 -0.03 -0.04 -0.07 0.02 -0.00 0.02 0.02 -0.04 0.01 17 1 -0.05 -0.01 -0.08 0.03 -0.02 0.03 -0.06 0.05 0.10 18 6 -0.03 -0.01 0.04 -0.01 0.06 -0.03 -0.04 -0.04 0.01 19 1 -0.05 -0.02 0.16 0.01 0.06 0.54 -0.05 -0.04 -0.07 20 1 0.03 -0.12 0.01 -0.02 -0.48 -0.28 -0.00 0.05 0.06 21 1 -0.04 0.05 0.01 -0.03 0.49 -0.32 -0.06 -0.11 0.07 22 8 -0.02 0.08 -0.07 -0.01 0.02 0.00 -0.02 -0.05 -0.02 23 8 -0.04 0.00 -0.01 -0.01 0.01 0.01 -0.06 0.03 -0.09 24 7 -0.01 -0.03 -0.08 0.04 -0.02 0.01 -0.04 0.07 0.08 25 1 -0.15 0.07 -0.10 0.05 -0.04 0.00 0.05 -0.07 0.04 26 6 0.14 -0.13 0.19 0.05 0.01 -0.01 0.15 0.30 0.01 27 1 0.25 -0.23 0.19 0.04 0.03 -0.00 0.02 0.46 0.05 28 1 0.24 -0.21 0.21 0.06 0.01 -0.03 0.31 0.21 -0.04 29 1 0.04 -0.02 0.38 0.06 0.01 -0.02 0.25 0.42 -0.02 30 1 0.09 -0.09 -0.25 0.03 -0.01 0.02 -0.11 -0.01 0.10 7 8 9 A A A Frequencies -- 119.0722 131.0041 140.5210 Red. masses -- 3.5198 4.0628 3.8063 Frc consts -- 0.0294 0.0411 0.0443 IR Inten -- 2.3852 0.6976 7.0696 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 0.04 -0.00 0.03 0.03 -0.04 -0.02 -0.00 2 8 0.07 -0.12 0.06 -0.07 -0.07 0.10 -0.07 -0.02 0.02 3 1 -0.09 0.06 -0.05 -0.04 -0.04 -0.03 -0.01 0.12 0.03 4 1 0.07 -0.04 0.04 -0.07 0.01 0.09 -0.07 0.05 0.01 5 6 0.05 0.06 0.01 -0.01 0.01 -0.10 -0.05 -0.02 -0.05 6 1 0.11 0.08 0.03 -0.04 -0.03 -0.01 -0.06 -0.01 -0.09 7 1 0.03 0.12 -0.01 0.06 0.13 -0.18 -0.01 -0.04 -0.07 8 1 -0.02 0.05 -0.02 -0.07 -0.10 -0.21 -0.08 -0.00 -0.05 9 6 -0.08 0.06 -0.01 -0.07 -0.02 -0.05 0.05 0.11 -0.04 10 7 -0.02 -0.09 0.01 0.02 0.06 -0.01 -0.02 -0.02 0.04 11 1 -0.04 -0.05 0.01 -0.05 0.01 0.02 0.03 -0.02 0.02 12 6 -0.07 -0.10 -0.02 0.19 0.07 0.04 -0.09 -0.02 0.03 13 1 -0.13 -0.13 -0.06 0.14 0.08 -0.08 -0.02 0.00 0.13 14 1 -0.02 -0.14 -0.01 0.37 0.09 -0.01 -0.24 -0.00 0.06 15 1 -0.09 -0.03 0.00 0.19 0.05 0.23 -0.08 -0.05 -0.10 16 8 0.15 -0.05 0.05 0.04 0.12 0.12 0.00 -0.03 0.00 17 1 0.14 -0.03 0.07 0.17 -0.03 0.05 0.02 -0.06 0.01 18 6 -0.07 -0.07 0.10 -0.06 0.01 0.00 0.06 -0.11 -0.00 19 1 -0.17 -0.11 -0.02 -0.04 0.02 0.02 -0.11 -0.17 -0.14 20 1 0.05 0.04 0.19 -0.05 0.01 0.01 0.15 -0.02 0.07 21 1 -0.08 -0.23 0.21 -0.10 0.03 0.01 0.13 -0.29 0.08 22 8 -0.08 0.16 -0.09 -0.03 -0.14 0.04 -0.02 0.14 -0.01 23 8 -0.06 0.07 -0.01 -0.10 0.08 -0.15 0.12 0.24 -0.10 24 7 0.03 0.11 -0.11 0.16 0.00 0.02 0.05 -0.16 0.12 25 1 -0.17 0.16 -0.20 0.15 0.08 0.07 0.23 -0.21 0.20 26 6 -0.00 0.00 -0.02 -0.07 -0.15 -0.05 0.02 -0.07 -0.02 27 1 0.26 -0.05 0.12 -0.03 -0.24 -0.09 -0.23 -0.03 -0.14 28 1 -0.08 0.15 -0.18 -0.26 -0.04 -0.01 0.03 -0.17 0.13 29 1 -0.22 -0.21 0.10 -0.11 -0.30 -0.11 0.21 0.06 -0.16 30 1 0.18 0.24 -0.20 0.16 0.08 0.07 -0.08 -0.23 0.23 10 11 12 A A A Frequencies -- 158.2057 169.5010 183.8148 Red. masses -- 2.2084 4.1933 1.3342 Frc consts -- 0.0326 0.0710 0.0266 IR Inten -- 8.2907 22.2515 8.6930 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.01 -0.02 -0.00 0.04 -0.03 -0.01 -0.01 2 8 0.12 0.02 -0.06 -0.04 0.01 0.05 -0.01 -0.03 -0.01 3 1 -0.06 -0.03 -0.04 0.26 -0.08 -0.15 0.07 -0.00 -0.03 4 1 0.12 -0.00 -0.09 -0.05 -0.05 0.03 -0.02 -0.02 -0.03 5 6 0.06 0.04 0.12 -0.03 0.01 0.03 -0.04 0.06 -0.00 6 1 0.11 0.07 0.10 -0.03 0.03 -0.02 0.01 0.10 -0.06 7 1 -0.04 -0.01 0.19 -0.02 -0.02 0.03 -0.06 0.03 0.02 8 1 0.12 0.10 0.19 -0.05 0.05 0.05 -0.08 0.12 0.04 9 6 -0.08 0.02 -0.01 0.07 -0.02 -0.09 0.04 0.01 0.00 10 7 -0.01 -0.03 -0.04 -0.01 -0.00 0.06 -0.06 -0.02 -0.02 11 1 -0.07 -0.02 -0.02 0.00 0.01 0.06 -0.11 -0.04 -0.00 12 6 0.03 -0.02 -0.03 -0.16 0.01 0.05 0.00 -0.00 0.01 13 1 -0.08 -0.07 -0.16 -0.10 -0.00 0.21 -0.32 -0.16 -0.32 14 1 0.22 -0.06 -0.07 -0.36 0.03 0.10 0.50 -0.11 -0.08 15 1 -0.00 0.06 0.13 -0.16 0.00 -0.13 -0.10 0.24 0.42 16 8 -0.00 -0.04 -0.05 -0.02 0.01 0.05 -0.01 -0.01 -0.01 17 1 -0.02 -0.01 -0.08 0.00 -0.02 0.02 -0.02 -0.01 0.02 18 6 -0.08 0.05 0.07 0.09 0.11 0.17 0.04 0.02 0.02 19 1 -0.05 0.06 0.10 0.18 0.14 0.23 0.05 0.03 0.03 20 1 -0.04 0.05 0.08 0.24 0.15 0.24 0.06 0.03 0.03 21 1 -0.14 0.07 0.09 -0.14 0.13 0.27 0.02 0.03 0.03 22 8 -0.04 -0.01 0.00 0.21 -0.04 -0.19 0.05 -0.00 0.00 23 8 -0.11 0.05 -0.04 -0.11 -0.09 -0.17 0.03 0.01 -0.01 24 7 0.03 -0.05 0.04 0.02 0.02 -0.01 -0.02 -0.04 0.04 25 1 0.20 -0.04 0.16 0.05 0.04 0.03 -0.05 -0.10 -0.02 26 6 0.01 -0.03 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 27 1 -0.30 -0.06 -0.23 -0.08 -0.05 -0.09 0.15 0.10 0.15 28 1 0.06 -0.23 0.29 -0.01 -0.07 0.10 0.01 0.13 -0.20 29 1 0.27 0.25 -0.12 0.07 0.07 -0.03 -0.11 -0.14 0.03 30 1 -0.11 -0.17 0.12 -0.00 -0.01 -0.00 -0.00 -0.01 0.04 13 14 15 A A A Frequencies -- 192.9357 215.0748 233.4132 Red. masses -- 1.4927 1.3329 3.5444 Frc consts -- 0.0327 0.0363 0.1138 IR Inten -- 0.3470 7.5188 10.4634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.02 -0.01 -0.02 -0.07 -0.06 -0.05 2 8 -0.04 -0.04 0.04 0.02 -0.07 -0.02 0.01 -0.03 -0.10 3 1 0.02 0.01 0.02 0.03 0.00 -0.03 0.04 -0.00 -0.02 4 1 -0.04 -0.04 0.06 0.02 -0.07 -0.04 0.01 0.00 -0.16 5 6 -0.03 0.01 -0.04 -0.03 0.08 0.01 -0.05 -0.09 0.08 6 1 -0.03 0.02 -0.08 0.14 0.03 0.50 -0.07 -0.09 0.07 7 1 0.01 -0.00 -0.05 -0.15 0.59 -0.12 -0.13 -0.16 0.15 8 1 -0.08 0.02 -0.03 -0.07 -0.27 -0.31 0.06 -0.05 0.13 9 6 0.03 -0.00 0.02 0.02 0.01 0.01 0.02 0.02 0.02 10 7 -0.02 -0.01 0.01 -0.06 -0.03 -0.04 -0.09 -0.06 -0.05 11 1 -0.02 -0.01 0.01 -0.10 -0.07 -0.01 -0.14 -0.14 -0.02 12 6 -0.00 -0.02 0.01 0.03 0.01 0.04 -0.02 0.00 0.06 13 1 -0.16 -0.09 -0.16 0.16 0.08 0.16 0.05 0.02 0.16 14 1 0.22 -0.09 -0.03 -0.09 0.13 0.03 -0.06 0.13 0.03 15 1 -0.06 0.10 0.18 0.09 -0.13 -0.01 0.01 -0.08 0.09 16 8 0.00 0.00 0.03 -0.01 -0.00 -0.01 -0.13 -0.03 -0.05 17 1 0.01 -0.00 -0.02 -0.01 0.00 0.00 -0.07 -0.14 -0.11 18 6 0.03 -0.02 -0.03 0.02 0.02 0.01 0.02 -0.01 -0.00 19 1 0.02 -0.02 -0.04 0.03 0.02 0.02 0.00 -0.01 -0.01 20 1 0.01 -0.02 -0.04 0.02 0.02 0.01 0.01 -0.01 -0.01 21 1 0.06 -0.02 -0.04 0.01 0.03 0.01 0.04 -0.01 -0.01 22 8 0.01 0.01 0.01 0.02 -0.00 0.01 0.01 0.01 0.02 23 8 0.05 -0.02 0.04 0.02 0.00 0.01 0.03 0.02 0.02 24 7 0.00 0.10 -0.10 -0.03 -0.02 -0.01 0.26 0.20 0.06 25 1 0.03 0.19 -0.01 -0.03 -0.03 -0.02 0.28 0.33 0.16 26 6 -0.01 0.00 0.00 0.00 0.01 -0.00 0.00 0.02 0.01 27 1 -0.33 -0.15 -0.32 -0.04 0.01 -0.02 0.11 -0.09 -0.00 28 1 0.04 -0.28 0.42 0.04 -0.04 0.03 -0.23 0.18 0.01 29 1 0.25 0.38 -0.05 0.04 0.07 -0.00 -0.09 -0.20 -0.03 30 1 -0.02 0.03 -0.12 -0.04 -0.03 -0.02 0.25 0.28 0.13 16 17 18 A A A Frequencies -- 266.7224 300.3353 408.3833 Red. masses -- 2.1753 2.0390 2.9161 Frc consts -- 0.0912 0.1084 0.2865 IR Inten -- 8.1732 3.5300 19.8656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.04 -0.05 -0.01 0.02 -0.02 0.00 -0.07 2 8 -0.08 0.18 0.01 -0.07 0.01 0.03 -0.18 -0.03 0.03 3 1 0.01 0.00 0.05 0.03 0.03 -0.01 0.04 0.03 -0.05 4 1 -0.07 0.11 0.06 -0.08 0.01 0.04 -0.18 0.10 0.11 5 6 -0.01 -0.02 0.02 -0.08 0.16 0.05 0.03 -0.08 0.17 6 1 0.04 -0.12 0.43 0.01 0.28 -0.25 0.03 -0.13 0.37 7 1 -0.05 0.37 -0.12 -0.12 -0.08 0.16 -0.24 -0.10 0.31 8 1 -0.01 -0.34 -0.27 -0.13 0.42 0.27 0.35 -0.11 0.21 9 6 -0.00 -0.00 -0.01 0.02 -0.00 0.00 0.00 0.01 0.02 10 7 0.04 0.01 0.10 -0.05 -0.01 0.02 -0.02 0.04 -0.09 11 1 0.13 0.10 0.05 -0.02 0.03 0.00 -0.04 0.03 -0.08 12 6 0.01 -0.11 -0.07 0.14 -0.09 -0.07 -0.03 0.12 -0.02 13 1 -0.12 -0.12 -0.32 0.41 0.12 -0.01 -0.07 0.07 0.03 14 1 0.18 -0.34 -0.05 -0.07 -0.08 -0.02 0.02 0.20 -0.06 15 1 -0.03 -0.00 -0.02 0.25 -0.37 -0.23 -0.04 0.15 0.06 16 8 0.01 -0.08 -0.05 0.04 -0.07 -0.03 0.19 -0.03 -0.06 17 1 -0.02 -0.05 -0.05 0.02 -0.06 -0.00 0.14 0.01 0.11 18 6 -0.00 -0.01 -0.01 0.02 0.00 0.00 0.01 -0.01 -0.02 19 1 -0.01 -0.02 -0.01 0.03 0.01 0.01 -0.02 -0.03 -0.04 20 1 0.01 -0.01 -0.00 0.01 0.00 0.00 -0.02 -0.03 -0.04 21 1 0.00 -0.02 -0.00 0.01 0.01 -0.00 0.06 -0.03 -0.04 22 8 -0.00 -0.00 -0.01 0.02 -0.01 0.00 0.03 -0.00 0.00 23 8 -0.01 -0.00 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.00 24 7 0.06 0.04 0.02 0.01 0.01 -0.00 -0.00 -0.02 0.01 25 1 0.08 0.07 0.05 -0.01 0.02 -0.01 -0.23 -0.08 -0.17 26 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 27 1 0.04 -0.03 0.01 -0.00 -0.00 -0.01 -0.08 0.01 -0.05 28 1 -0.06 0.04 -0.01 -0.00 0.00 0.01 0.01 -0.04 0.05 29 1 -0.03 -0.07 0.00 0.01 0.01 -0.00 0.07 0.05 -0.05 30 1 0.04 0.04 0.03 0.02 0.03 -0.00 0.17 0.17 -0.06 19 20 21 A A A Frequencies -- 424.1254 461.4332 472.7981 Red. masses -- 2.2323 1.9265 1.9980 Frc consts -- 0.2366 0.2417 0.2631 IR Inten -- 14.0959 26.1823 70.2864 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.02 -0.01 0.03 0.00 0.00 0.03 0.01 2 8 -0.06 -0.12 0.05 -0.02 -0.01 0.03 0.01 0.06 0.00 3 1 0.01 0.01 0.04 -0.14 0.04 0.03 0.15 -0.03 -0.10 4 1 -0.06 -0.12 0.12 -0.02 -0.07 0.08 0.00 -0.09 0.05 5 6 0.02 0.07 0.03 0.01 -0.04 0.01 0.02 -0.03 -0.00 6 1 0.21 0.16 0.05 -0.09 -0.09 0.04 -0.10 -0.09 0.00 7 1 -0.11 0.15 0.07 0.02 -0.08 0.02 0.06 -0.10 0.00 8 1 -0.05 0.13 0.07 0.10 -0.07 0.00 0.10 -0.06 -0.01 9 6 -0.01 0.01 0.01 0.01 -0.06 -0.06 0.01 0.05 0.07 10 7 0.17 0.06 0.02 -0.07 0.01 -0.01 -0.11 -0.04 -0.03 11 1 0.30 0.06 -0.02 -0.10 0.03 -0.00 -0.23 -0.04 0.02 12 6 -0.01 0.08 -0.00 -0.00 0.02 -0.01 0.00 -0.05 0.01 13 1 -0.12 -0.03 0.03 0.03 0.05 -0.03 0.07 0.01 0.00 14 1 -0.04 0.04 0.02 0.02 0.03 -0.02 0.02 -0.01 -0.01 15 1 -0.07 0.24 -0.07 0.02 -0.03 0.03 0.04 -0.15 0.06 16 8 -0.07 -0.07 -0.07 0.06 -0.01 -0.02 0.06 0.05 0.03 17 1 -0.09 -0.03 -0.19 0.02 0.06 -0.06 0.04 0.08 0.00 18 6 -0.02 -0.03 -0.04 0.03 0.06 0.07 -0.01 -0.05 -0.06 19 1 -0.09 -0.06 -0.07 0.21 0.13 0.16 -0.16 -0.11 -0.14 20 1 -0.06 -0.05 -0.06 0.14 0.12 0.13 -0.12 -0.10 -0.12 21 1 0.08 -0.06 -0.07 -0.24 0.15 0.16 0.23 -0.12 -0.14 22 8 0.03 0.01 0.01 -0.12 -0.01 -0.01 0.12 0.02 0.01 23 8 -0.05 0.00 0.00 0.13 -0.01 -0.01 -0.10 0.01 0.02 24 7 0.00 0.04 -0.04 -0.02 0.03 -0.06 -0.03 0.01 -0.06 25 1 0.38 0.14 0.27 0.41 0.13 0.29 0.39 0.10 0.28 26 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 27 1 0.14 -0.01 0.07 0.14 -0.03 0.06 0.13 -0.03 0.06 28 1 -0.01 0.06 -0.07 0.00 0.04 -0.07 0.02 0.02 -0.07 29 1 -0.11 -0.07 0.08 -0.11 -0.06 0.09 -0.10 -0.05 0.09 30 1 -0.29 -0.30 0.07 -0.35 -0.37 0.06 -0.36 -0.36 0.06 22 23 24 A A A Frequencies -- 511.9081 579.9330 601.4754 Red. masses -- 4.1045 3.2243 3.8432 Frc consts -- 0.6337 0.6389 0.8192 IR Inten -- 8.5680 4.0207 19.9924 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.16 -0.11 0.06 -0.05 -0.05 -0.15 0.02 2 8 -0.15 0.01 -0.11 0.10 -0.12 -0.12 0.02 0.13 -0.14 3 1 -0.06 -0.09 0.09 -0.00 0.08 0.17 -0.03 0.02 -0.03 4 1 -0.15 0.05 0.03 0.09 -0.36 -0.25 0.02 0.03 -0.17 5 6 0.07 0.05 0.05 -0.18 -0.05 0.03 -0.18 -0.02 0.03 6 1 0.27 0.12 0.16 -0.34 -0.14 0.12 0.08 0.12 -0.03 7 1 -0.26 0.03 0.24 -0.23 -0.13 0.09 -0.27 0.11 0.02 8 1 0.28 0.15 0.18 0.03 -0.10 0.04 -0.43 0.07 0.05 9 6 -0.00 -0.01 -0.03 0.02 0.02 -0.01 -0.01 -0.05 0.03 10 7 0.12 -0.15 0.02 0.02 0.11 0.18 0.13 -0.03 -0.11 11 1 0.25 -0.28 0.00 0.41 0.06 0.06 0.14 -0.02 -0.12 12 6 0.01 -0.19 0.09 0.01 -0.01 0.02 0.01 0.08 -0.04 13 1 -0.03 -0.23 0.08 0.02 0.08 -0.18 -0.09 -0.08 0.15 14 1 -0.00 -0.22 0.10 0.03 -0.25 0.08 -0.04 0.23 -0.07 15 1 -0.02 -0.12 0.03 0.02 -0.03 -0.07 -0.06 0.25 -0.03 16 8 -0.03 0.26 0.07 0.11 0.07 -0.04 0.10 -0.08 0.24 17 1 0.08 0.14 0.07 0.06 0.10 0.14 0.05 -0.05 0.36 18 6 0.00 0.01 0.01 0.04 -0.00 -0.01 -0.02 -0.00 0.01 19 1 0.04 0.02 0.04 -0.03 -0.03 -0.01 0.09 0.04 -0.02 20 1 0.06 0.03 0.04 0.08 -0.02 -0.01 -0.12 0.03 -0.01 21 1 -0.07 0.02 0.05 0.07 -0.04 -0.00 -0.03 0.06 -0.03 22 8 -0.04 0.00 -0.01 -0.02 0.02 0.03 -0.01 0.01 -0.01 23 8 0.04 -0.00 0.00 -0.06 -0.03 -0.03 0.02 0.02 -0.00 24 7 -0.02 -0.00 -0.02 -0.00 0.00 -0.01 -0.01 0.01 -0.03 25 1 0.06 0.01 0.03 0.02 -0.01 -0.00 0.18 0.04 0.10 26 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 27 1 0.02 -0.01 0.01 0.01 -0.02 -0.01 0.05 -0.04 0.00 28 1 0.01 -0.00 -0.02 0.00 -0.01 0.00 -0.00 -0.01 -0.00 29 1 -0.03 -0.01 0.02 -0.01 -0.00 0.00 -0.04 -0.01 0.04 30 1 -0.08 -0.09 -0.00 -0.04 -0.04 -0.00 -0.15 -0.15 0.02 25 26 27 A A A Frequencies -- 615.0610 653.6338 776.7818 Red. masses -- 2.4456 5.2330 1.3273 Frc consts -- 0.5451 1.3173 0.4719 IR Inten -- 1.3440 17.1671 159.9248 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 -0.03 0.01 -0.01 0.05 0.02 2 8 -0.00 0.03 -0.01 -0.02 0.03 0.01 0.03 -0.03 0.06 3 1 -0.02 -0.08 0.10 -0.20 0.24 0.30 -0.02 -0.05 0.02 4 1 -0.00 -0.08 0.05 -0.02 0.07 0.02 0.01 0.86 -0.31 5 6 -0.00 -0.00 -0.00 0.07 0.01 -0.01 -0.09 0.00 0.02 6 1 0.04 0.02 -0.02 0.13 0.04 -0.04 -0.19 -0.05 0.03 7 1 -0.01 0.02 -0.01 0.08 0.04 -0.03 -0.03 -0.02 -0.00 8 1 -0.05 0.02 0.00 0.01 0.03 -0.01 -0.07 -0.05 -0.02 9 6 -0.01 0.23 -0.19 0.12 -0.04 0.04 -0.00 0.01 -0.01 10 7 0.00 -0.01 -0.03 -0.03 -0.03 -0.05 0.05 -0.03 -0.04 11 1 -0.01 0.01 -0.03 -0.02 -0.01 -0.06 -0.03 -0.05 -0.01 12 6 0.00 0.02 -0.01 -0.00 0.01 -0.01 0.00 -0.03 0.01 13 1 0.00 -0.00 0.03 -0.00 -0.01 0.05 -0.03 -0.10 0.07 14 1 0.00 0.07 -0.03 0.01 0.10 -0.04 -0.01 0.03 -0.01 15 1 0.00 0.03 0.01 -0.00 0.01 0.05 -0.02 0.03 -0.00 16 8 0.00 -0.02 0.03 -0.02 -0.02 0.03 0.02 0.02 -0.04 17 1 -0.00 -0.02 0.03 -0.01 -0.03 -0.00 0.08 -0.02 -0.16 18 6 0.03 0.02 -0.02 0.34 -0.01 -0.03 0.01 0.00 -0.00 19 1 -0.48 -0.17 0.14 0.45 0.02 -0.05 -0.00 -0.01 0.00 20 1 0.65 -0.11 0.11 0.23 0.02 -0.05 0.04 -0.01 -0.00 21 1 -0.02 -0.27 0.21 0.40 0.03 -0.09 0.02 -0.01 0.00 22 8 -0.01 -0.07 0.08 -0.18 0.15 0.16 0.00 -0.00 0.00 23 8 -0.01 -0.09 0.06 -0.23 -0.11 -0.15 -0.01 -0.02 0.01 24 7 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 25 1 0.02 0.01 0.01 -0.02 -0.01 -0.02 0.08 0.06 0.09 26 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 27 1 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.03 0.03 28 1 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.04 -0.02 -0.02 29 1 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.02 0.02 30 1 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 28 29 30 A A A Frequencies -- 787.3727 843.5032 906.8322 Red. masses -- 2.3329 1.0828 1.4968 Frc consts -- 0.8521 0.4539 0.7252 IR Inten -- 62.4992 13.2559 114.1039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.08 -0.02 0.01 -0.02 0.01 -0.01 -0.02 -0.03 2 8 -0.05 -0.06 -0.12 -0.01 -0.01 -0.00 0.02 0.03 0.05 3 1 0.05 0.03 0.06 0.00 0.01 -0.00 0.08 0.02 0.27 4 1 -0.07 0.63 -0.38 -0.01 0.21 -0.08 0.02 0.03 0.03 5 6 0.15 0.01 -0.03 0.02 -0.01 0.01 0.00 0.01 -0.00 6 1 0.28 0.07 -0.03 0.07 0.03 -0.05 -0.05 -0.02 0.01 7 1 0.11 0.04 -0.02 0.06 0.04 -0.03 0.03 -0.03 -0.00 8 1 0.13 0.04 -0.00 -0.10 0.01 -0.00 0.05 -0.01 -0.02 9 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.06 -0.01 -0.01 10 7 -0.11 0.08 0.12 -0.01 0.00 0.01 -0.06 -0.05 -0.01 11 1 0.11 0.10 0.05 0.03 0.01 -0.01 0.72 0.14 -0.30 12 6 -0.01 0.06 -0.02 -0.00 -0.00 0.00 -0.02 -0.00 -0.02 13 1 0.06 0.21 -0.21 0.01 0.02 -0.01 0.06 0.02 0.10 14 1 0.04 -0.09 0.01 0.01 0.00 -0.00 0.11 0.26 -0.12 15 1 0.04 -0.09 -0.03 0.01 -0.03 0.02 0.02 -0.12 0.25 16 8 -0.00 -0.04 0.10 0.01 -0.00 -0.02 -0.01 0.01 -0.00 17 1 0.11 -0.19 -0.03 -0.48 0.56 0.37 0.01 -0.02 -0.00 18 6 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.10 -0.00 0.01 19 1 -0.04 -0.00 0.00 -0.01 -0.00 0.00 -0.13 -0.01 -0.01 20 1 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.14 -0.00 0.00 21 1 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.12 0.01 0.01 22 8 0.01 -0.01 -0.01 0.01 -0.00 0.00 0.02 0.05 0.04 23 8 0.00 -0.01 0.01 -0.00 -0.01 0.00 0.02 -0.05 -0.06 24 7 -0.01 -0.01 -0.02 0.02 0.04 0.02 -0.00 -0.00 -0.00 25 1 0.11 0.07 0.11 -0.04 -0.20 -0.17 0.00 0.01 0.01 26 6 -0.01 0.00 0.00 0.02 -0.02 -0.01 -0.00 0.00 0.00 27 1 0.01 0.03 0.03 0.00 -0.10 -0.08 -0.00 0.00 0.00 28 1 0.05 -0.02 -0.02 -0.16 0.05 0.08 0.01 -0.00 -0.01 29 1 -0.02 0.03 0.04 -0.00 -0.11 -0.06 0.00 0.00 0.00 30 1 -0.03 0.03 0.05 -0.08 -0.28 -0.10 0.01 0.01 0.00 31 32 33 A A A Frequencies -- 940.5534 945.6248 969.9146 Red. masses -- 2.5718 2.0483 1.2249 Frc consts -- 1.3405 1.0792 0.6789 IR Inten -- 6.9674 27.9277 257.7062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.02 0.07 -0.14 -0.05 -0.00 0.02 0.05 2 8 0.02 0.01 0.02 0.05 0.04 0.08 -0.03 -0.02 -0.04 3 1 -0.04 -0.23 -0.04 0.02 0.03 -0.01 -0.00 0.04 -0.01 4 1 0.01 -0.02 0.03 0.05 0.09 0.11 -0.03 -0.08 -0.00 5 6 0.00 0.01 0.00 -0.06 -0.14 -0.02 0.02 0.01 0.06 6 1 -0.05 -0.01 0.01 0.53 0.16 -0.06 -0.08 -0.00 -0.08 7 1 0.05 -0.02 -0.01 -0.42 0.13 0.06 0.27 0.04 -0.08 8 1 0.04 -0.01 -0.02 -0.41 0.12 0.13 -0.16 -0.05 -0.04 9 6 -0.13 0.01 0.04 -0.00 0.01 0.01 0.01 -0.00 -0.00 10 7 -0.04 -0.03 0.01 -0.05 0.02 0.04 0.01 -0.00 -0.01 11 1 0.65 0.14 -0.25 -0.06 0.00 0.05 -0.00 0.03 -0.01 12 6 -0.02 0.01 -0.02 -0.01 0.03 0.01 0.00 -0.01 0.00 13 1 0.06 0.03 0.07 0.06 0.16 -0.16 -0.01 -0.05 0.05 14 1 0.09 0.21 -0.10 0.02 -0.09 0.03 -0.01 0.03 -0.01 15 1 0.02 -0.10 0.20 0.03 -0.08 -0.03 -0.01 0.01 0.02 16 8 -0.01 -0.00 0.00 0.02 0.10 -0.08 0.01 0.00 -0.02 17 1 -0.05 0.05 0.05 0.01 0.08 0.02 -0.25 0.30 0.20 18 6 0.18 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.00 19 1 0.23 0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 20 1 0.22 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.00 0.00 21 1 0.26 -0.01 -0.04 0.01 0.00 -0.00 -0.02 0.01 0.00 22 8 -0.04 -0.11 -0.14 -0.01 -0.01 -0.00 0.00 0.01 0.01 23 8 -0.04 0.11 0.12 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 24 7 0.00 -0.01 -0.01 -0.01 -0.03 -0.02 0.00 -0.06 -0.04 25 1 0.03 0.05 0.05 0.04 0.15 0.13 0.06 0.47 0.33 26 6 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.03 0.01 27 1 0.01 0.01 0.01 -0.01 0.06 0.05 -0.09 0.21 0.14 28 1 0.03 -0.02 -0.02 0.09 -0.04 -0.06 0.19 -0.07 -0.19 29 1 -0.00 0.02 0.01 0.01 0.05 0.01 0.09 0.08 -0.06 30 1 0.02 0.07 0.04 0.06 0.17 0.06 0.18 0.34 0.06 34 35 36 A A A Frequencies -- 999.0647 1009.5300 1036.8795 Red. masses -- 1.5245 1.1027 1.4931 Frc consts -- 0.8965 0.6621 0.9458 IR Inten -- 73.6618 52.4467 12.1563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.07 -0.02 0.01 -0.02 -0.00 0.00 -0.00 2 8 0.04 0.02 0.07 0.01 0.00 0.02 -0.00 -0.00 -0.00 3 1 -0.01 0.02 -0.03 0.00 0.04 -0.02 -0.06 0.03 0.02 4 1 0.04 0.04 -0.06 0.01 -0.00 -0.03 -0.00 -0.00 0.00 5 6 -0.01 0.03 -0.13 0.01 0.01 -0.02 0.00 0.00 0.00 6 1 0.03 -0.04 0.20 -0.00 -0.01 0.03 -0.00 0.00 -0.00 7 1 -0.44 -0.13 0.16 -0.06 -0.03 0.03 0.01 0.00 -0.00 8 1 0.53 0.08 0.05 0.12 0.01 0.00 -0.01 -0.00 -0.00 9 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.00 0.00 10 7 0.01 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 11 1 -0.06 -0.10 0.04 -0.03 -0.03 0.01 -0.02 -0.01 0.01 12 6 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.01 0.01 -0.05 -0.01 -0.02 0.00 -0.01 -0.01 0.00 14 1 -0.01 -0.06 0.02 -0.01 -0.02 0.01 -0.01 -0.01 0.01 15 1 0.00 0.01 -0.06 -0.00 0.01 -0.02 -0.00 0.02 -0.02 16 8 -0.02 -0.07 0.06 -0.01 -0.02 0.00 0.00 -0.00 -0.00 17 1 -0.24 0.20 0.15 -0.14 0.12 0.17 -0.00 0.00 0.00 18 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.11 0.13 19 1 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.47 -0.07 -0.21 20 1 -0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.32 -0.22 -0.13 21 1 0.01 -0.00 -0.00 -0.01 0.01 -0.00 0.70 -0.09 -0.12 22 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 -0.04 -0.04 23 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.02 -0.03 24 7 0.01 -0.02 -0.01 0.01 -0.03 -0.02 0.00 -0.00 -0.00 25 1 -0.03 0.29 0.16 0.21 -0.24 -0.04 0.00 0.00 0.00 26 6 -0.00 -0.02 0.02 -0.03 0.03 -0.05 -0.00 0.00 0.00 27 1 -0.12 0.16 0.07 0.28 -0.26 -0.06 -0.00 0.00 -0.00 28 1 0.03 0.04 -0.12 0.12 -0.19 0.15 -0.00 0.00 0.00 29 1 0.12 -0.04 -0.15 -0.25 0.22 0.37 -0.00 -0.00 -0.00 30 1 0.10 0.02 -0.09 -0.03 0.43 0.38 0.00 -0.00 -0.00 37 38 39 A A A Frequencies -- 1075.6470 1081.1954 1084.8602 Red. masses -- 1.9184 4.0499 1.8958 Frc consts -- 1.3078 2.7894 1.3146 IR Inten -- 8.6039 22.6165 26.1294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.06 -0.04 -0.07 2 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 3 1 0.00 0.02 -0.02 -0.00 -0.01 0.00 0.02 -0.07 0.06 4 1 -0.00 -0.00 -0.00 0.00 -0.03 0.02 0.01 0.06 0.19 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.06 0.05 6 1 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.35 -0.08 -0.02 7 1 0.00 0.00 -0.00 0.00 0.01 -0.00 0.22 -0.07 -0.03 8 1 -0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 -0.11 -0.10 9 6 0.01 -0.17 0.14 -0.00 0.03 -0.03 0.00 0.00 0.01 10 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.15 0.05 11 1 0.01 -0.00 -0.00 0.00 -0.01 0.00 0.11 -0.52 0.10 12 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.17 -0.05 13 1 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.02 0.25 -0.34 14 1 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.03 -0.25 0.07 15 1 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.04 0.12 -0.34 16 8 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 17 1 -0.01 0.01 0.01 -0.02 0.04 0.00 -0.03 0.04 0.02 18 6 -0.01 0.13 -0.11 0.00 -0.03 0.02 -0.00 -0.00 -0.00 19 1 -0.54 -0.07 0.23 0.11 0.01 -0.04 0.00 0.00 0.00 20 1 0.63 -0.14 -0.02 -0.12 0.03 0.00 0.00 0.00 0.00 21 1 -0.06 -0.30 0.22 0.01 0.06 -0.04 -0.01 0.00 0.00 22 8 0.00 0.03 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 8 0.00 0.03 -0.03 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 24 7 0.02 -0.02 -0.02 0.19 -0.21 -0.18 -0.00 0.00 0.00 25 1 0.03 -0.02 -0.01 0.19 -0.20 -0.19 0.00 0.01 0.01 26 6 -0.02 0.02 0.02 -0.18 0.24 0.22 0.00 -0.00 -0.00 27 1 -0.01 0.00 0.01 -0.22 0.12 0.10 0.01 -0.01 -0.00 28 1 -0.02 0.02 0.03 -0.38 0.34 0.26 0.01 -0.01 -0.01 29 1 -0.03 0.02 0.02 -0.15 0.06 0.05 -0.00 0.00 0.00 30 1 0.03 -0.00 -0.01 0.21 -0.26 -0.23 0.00 0.02 0.01 40 41 42 A A A Frequencies -- 1137.4242 1141.1821 1169.7963 Red. masses -- 2.1804 2.2915 1.7754 Frc consts -- 1.6620 1.7583 1.4314 IR Inten -- 58.5898 47.3185 97.2731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.04 -0.11 0.23 -0.05 -0.06 -0.06 0.18 -0.03 2 8 0.03 0.03 0.08 -0.02 -0.01 -0.05 -0.00 -0.01 0.01 3 1 0.00 0.30 -0.18 0.01 0.04 -0.01 -0.03 -0.38 0.24 4 1 0.01 0.02 -0.07 0.01 0.14 0.39 -0.01 -0.07 -0.09 5 6 0.05 0.01 0.06 -0.09 0.06 0.02 0.02 -0.08 0.02 6 1 0.01 0.03 -0.13 -0.41 -0.11 0.07 0.27 0.09 -0.12 7 1 0.31 0.05 -0.10 -0.06 -0.13 0.06 -0.01 0.18 -0.06 8 1 -0.11 -0.07 -0.06 -0.01 -0.09 -0.08 -0.23 0.07 0.08 9 6 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 10 7 -0.03 0.11 -0.13 0.03 0.10 -0.06 0.07 -0.03 -0.04 11 1 0.33 -0.24 -0.18 -0.04 0.22 -0.07 -0.02 -0.22 0.02 12 6 0.02 -0.06 0.15 -0.09 -0.05 0.09 -0.09 0.04 0.02 13 1 -0.12 -0.04 -0.17 0.15 0.28 -0.20 0.16 0.36 -0.25 14 1 -0.11 -0.43 0.27 0.16 -0.13 0.05 0.20 -0.12 -0.01 15 1 -0.01 0.03 -0.23 0.06 -0.41 0.19 0.09 -0.42 0.13 16 8 0.01 -0.02 0.01 -0.02 -0.04 0.05 0.00 -0.06 0.03 17 1 0.08 -0.15 0.15 -0.09 0.09 -0.11 -0.01 -0.00 -0.04 18 6 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 19 1 0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 20 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 21 1 -0.02 0.00 0.00 0.01 -0.00 -0.00 0.02 0.00 -0.01 22 8 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 23 8 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 24 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 25 1 0.00 0.02 0.02 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 26 6 0.01 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.01 27 1 -0.02 -0.00 -0.01 0.02 -0.02 -0.01 0.01 0.00 0.01 28 1 -0.02 0.03 -0.00 0.01 -0.01 0.01 0.02 -0.02 -0.01 29 1 0.03 -0.03 -0.04 -0.02 0.01 0.02 -0.00 0.02 0.01 30 1 -0.01 -0.04 -0.02 0.01 0.04 0.02 0.01 0.01 0.00 43 44 45 A A A Frequencies -- 1199.5960 1217.0596 1251.5448 Red. masses -- 1.3952 2.0464 1.3035 Frc consts -- 1.1829 1.7859 1.2029 IR Inten -- 16.3692 95.9094 278.2807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 0.13 0.16 -0.04 0.03 0.10 -0.05 2 8 -0.00 -0.00 0.00 -0.02 -0.03 -0.04 -0.00 -0.01 -0.01 3 1 0.00 -0.00 0.00 0.00 -0.24 0.23 -0.04 0.71 -0.58 4 1 0.00 -0.01 -0.01 0.00 0.07 0.24 0.00 0.05 0.08 5 6 0.00 -0.00 0.00 -0.02 -0.07 0.00 -0.00 -0.04 0.01 6 1 0.00 0.00 -0.00 0.10 0.01 -0.03 0.06 0.02 -0.05 7 1 0.01 0.00 -0.00 -0.19 0.10 0.01 -0.04 0.08 -0.02 8 1 -0.00 -0.00 0.00 -0.25 0.07 0.08 -0.14 0.03 0.04 9 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 10 7 0.01 -0.00 0.00 -0.12 0.02 -0.01 0.00 -0.04 0.05 11 1 -0.03 -0.00 0.01 0.21 0.03 -0.12 0.13 -0.12 0.03 12 6 -0.01 0.00 -0.01 0.11 -0.02 0.02 -0.02 -0.00 -0.04 13 1 0.02 0.02 -0.00 -0.20 -0.34 0.12 0.06 0.03 0.06 14 1 0.02 0.02 -0.02 -0.25 -0.15 0.15 0.04 0.12 -0.09 15 1 0.00 -0.03 0.03 -0.04 0.38 -0.25 -0.02 -0.03 0.12 16 8 0.00 0.00 -0.00 -0.01 -0.06 0.06 -0.01 -0.03 0.03 17 1 -0.01 -0.00 0.02 -0.08 0.12 -0.20 -0.01 0.03 -0.12 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 19 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 20 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 21 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 22 8 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 -0.03 0.02 23 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 24 7 -0.09 -0.06 -0.02 -0.00 -0.00 0.01 0.00 0.00 0.01 25 1 0.09 0.17 0.22 -0.01 0.01 0.01 -0.01 -0.01 -0.01 26 6 0.13 0.06 0.01 0.01 0.00 -0.01 0.00 -0.00 -0.00 27 1 0.01 -0.31 -0.33 0.02 -0.04 -0.03 0.01 -0.01 -0.00 28 1 -0.44 0.29 0.31 -0.02 0.00 0.03 0.00 -0.00 -0.00 29 1 0.02 -0.40 -0.18 -0.02 -0.02 0.01 0.00 -0.00 -0.00 30 1 0.07 0.30 0.08 0.03 0.05 0.02 0.00 -0.00 -0.00 46 47 48 A A A Frequencies -- 1270.5548 1359.2256 1363.3292 Red. masses -- 2.3689 1.3473 1.7445 Frc consts -- 2.2531 1.4666 1.9104 IR Inten -- 29.4527 23.5035 125.5498 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.28 -0.01 -0.01 -0.01 0.01 0.01 0.00 2 8 -0.03 -0.01 -0.06 0.00 0.00 0.00 -0.00 0.00 0.00 3 1 -0.03 0.25 -0.21 -0.00 -0.02 -0.03 0.00 0.09 0.14 4 1 -0.03 -0.07 -0.14 0.00 -0.00 -0.01 -0.01 -0.03 -0.08 5 6 -0.01 -0.01 -0.08 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 1 0.13 -0.02 0.20 0.02 0.01 -0.00 -0.01 -0.01 -0.00 7 1 -0.21 -0.07 0.06 0.03 -0.01 -0.01 -0.02 0.01 0.01 8 1 0.18 0.14 0.10 0.02 -0.01 -0.01 -0.02 0.01 0.00 9 6 -0.00 -0.01 -0.01 -0.03 -0.01 -0.02 0.16 0.06 0.07 10 7 -0.01 -0.07 -0.10 -0.00 0.00 0.00 0.01 -0.00 -0.01 11 1 0.38 0.03 -0.24 0.00 0.00 0.00 -0.04 -0.03 0.01 12 6 -0.01 0.07 0.09 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.06 0.15 -0.22 0.00 0.00 -0.00 0.00 -0.00 0.01 14 1 0.03 -0.39 0.20 0.00 0.02 -0.01 0.00 -0.02 0.00 15 1 0.06 -0.10 -0.21 -0.00 0.00 -0.00 0.00 -0.01 0.02 16 8 0.01 0.03 -0.04 0.00 0.00 0.00 0.00 -0.00 0.00 17 1 -0.02 0.09 -0.21 0.00 0.02 -0.05 -0.02 0.04 -0.06 18 6 0.00 0.00 -0.00 -0.01 0.00 0.01 0.08 -0.02 -0.04 19 1 -0.00 0.00 -0.00 0.06 0.03 -0.04 -0.44 -0.19 0.21 20 1 0.00 -0.01 -0.01 0.07 -0.04 0.01 -0.47 0.24 -0.07 21 1 0.01 -0.01 0.00 0.08 -0.01 -0.03 -0.50 0.11 0.18 22 8 0.01 -0.01 0.01 0.01 0.01 0.01 -0.06 -0.06 -0.07 23 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 0.02 0.03 24 7 -0.00 -0.01 0.00 0.02 -0.06 0.07 0.00 -0.01 0.02 25 1 -0.01 -0.02 -0.01 -0.29 0.43 0.20 -0.06 0.09 0.04 26 6 0.00 0.00 -0.00 -0.02 0.08 -0.11 -0.00 0.02 -0.02 27 1 -0.00 0.00 -0.01 0.27 -0.14 -0.08 0.06 -0.03 -0.02 28 1 -0.02 0.00 0.03 0.03 -0.18 0.26 0.01 -0.04 0.05 29 1 -0.02 -0.01 0.02 -0.29 0.08 0.23 -0.06 0.02 0.05 30 1 0.01 0.01 0.00 0.21 -0.33 -0.36 0.04 -0.07 -0.08 49 50 51 A A A Frequencies -- 1399.3414 1424.8527 1426.5875 Red. masses -- 1.2269 1.6608 1.4700 Frc consts -- 1.4155 1.9866 1.7626 IR Inten -- 34.7407 270.0286 225.0313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.04 0.01 0.03 -0.03 0.01 0.06 2 8 0.02 -0.01 -0.03 0.02 -0.01 -0.03 0.02 -0.01 -0.03 3 1 -0.00 0.02 0.04 -0.03 -0.11 -0.13 0.03 0.16 0.25 4 1 0.04 0.16 0.41 0.06 0.20 0.44 0.05 0.19 0.44 5 6 -0.13 -0.02 0.01 0.06 0.00 -0.03 0.05 -0.00 -0.03 6 1 0.44 0.24 0.02 -0.16 -0.12 0.07 -0.14 -0.13 0.11 7 1 0.42 -0.02 -0.26 -0.17 0.03 0.08 -0.16 0.03 0.06 8 1 0.49 -0.05 0.10 -0.17 0.11 0.02 -0.16 0.15 0.06 9 6 -0.00 -0.00 -0.00 -0.13 -0.06 -0.06 0.10 0.03 0.03 10 7 -0.00 0.02 -0.00 -0.01 0.01 0.00 0.01 0.04 -0.02 11 1 0.01 -0.12 0.03 0.07 -0.09 -0.00 0.03 -0.40 0.07 12 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.04 13 1 -0.02 -0.05 0.06 0.02 0.01 0.01 0.05 -0.04 0.16 14 1 0.00 -0.03 -0.00 0.00 0.01 -0.01 -0.02 -0.10 -0.01 15 1 0.01 -0.04 0.04 -0.01 0.00 0.02 -0.01 -0.03 0.17 16 8 -0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.00 -0.02 17 1 0.01 -0.04 0.08 0.07 -0.22 0.38 0.04 -0.16 0.28 18 6 0.01 -0.00 -0.00 0.12 0.02 0.00 -0.09 -0.01 -0.00 19 1 -0.04 -0.02 0.01 -0.30 -0.14 0.05 0.20 0.09 -0.05 20 1 -0.05 0.01 -0.01 -0.36 0.02 -0.14 0.25 -0.03 0.09 21 1 -0.04 0.01 0.02 -0.20 0.02 0.17 0.12 -0.00 -0.12 22 8 0.00 -0.00 -0.00 0.05 0.05 0.05 -0.03 -0.04 -0.05 23 8 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.01 24 7 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 25 1 0.01 -0.01 0.00 0.02 0.03 0.02 0.01 0.03 0.02 26 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 27 1 -0.01 0.02 0.01 -0.03 0.06 0.02 -0.03 0.07 0.02 28 1 -0.01 0.00 0.00 -0.04 0.00 0.04 -0.04 -0.01 0.05 29 1 -0.00 0.00 0.01 -0.03 0.01 0.05 -0.05 0.01 0.06 30 1 -0.00 0.01 0.01 -0.01 -0.03 -0.01 -0.00 -0.04 -0.03 52 53 54 A A A Frequencies -- 1451.4513 1457.2721 1465.1935 Red. masses -- 1.2617 1.1755 1.1738 Frc consts -- 1.5661 1.4708 1.4847 IR Inten -- 44.4062 8.9517 5.3803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.02 0.01 -0.01 0.03 0.01 0.00 -0.01 2 8 0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 3 1 -0.03 0.09 0.03 -0.01 -0.02 0.05 -0.00 -0.02 -0.03 4 1 0.03 0.11 0.24 -0.01 -0.05 -0.06 -0.01 -0.05 -0.11 5 6 0.01 -0.02 0.00 -0.01 -0.00 -0.02 -0.01 0.00 0.01 6 1 -0.05 -0.01 -0.11 0.02 -0.06 0.22 0.03 0.04 -0.05 7 1 -0.04 0.17 -0.05 0.12 -0.05 -0.06 -0.01 -0.04 0.02 8 1 0.07 0.04 0.06 -0.04 0.15 0.11 0.01 -0.07 -0.06 9 6 0.05 0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.00 10 7 0.02 -0.08 0.01 -0.01 0.04 -0.00 -0.00 0.00 0.00 11 1 -0.11 0.54 -0.09 0.09 -0.42 0.07 0.00 -0.01 0.00 12 6 0.01 -0.01 0.08 -0.00 -0.10 0.03 0.00 0.00 -0.01 13 1 -0.07 0.11 -0.38 0.16 0.24 -0.38 -0.01 -0.02 0.03 14 1 0.06 0.31 -0.03 -0.07 0.52 -0.13 -0.00 -0.03 0.01 15 1 -0.01 0.07 -0.36 -0.15 0.30 -0.10 0.01 -0.02 0.02 16 8 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 17 1 0.04 -0.16 0.29 -0.03 0.09 -0.15 -0.01 0.01 -0.05 18 6 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 0.05 0.02 -0.01 -0.01 -0.00 -0.02 -0.00 -0.00 0.02 20 1 0.07 0.01 0.04 -0.01 -0.02 -0.01 -0.00 0.02 0.01 21 1 0.03 0.01 -0.04 -0.02 0.00 0.01 0.01 -0.00 -0.01 22 8 -0.01 -0.02 -0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 23 8 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 25 1 0.01 0.03 0.02 -0.00 -0.02 -0.01 -0.02 0.01 -0.01 26 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.08 -0.07 -0.06 27 1 -0.03 0.06 0.02 -0.03 0.03 0.00 -0.34 0.51 0.11 28 1 -0.04 0.00 0.04 -0.02 0.01 0.00 -0.43 0.16 0.20 29 1 -0.03 0.01 0.05 -0.01 0.01 0.03 -0.23 0.19 0.47 30 1 -0.01 -0.03 -0.02 -0.00 0.02 0.02 -0.03 0.03 0.05 55 56 57 A A A Frequencies -- 1465.6078 1475.5468 1479.1000 Red. masses -- 1.0628 1.0496 1.0619 Frc consts -- 1.3450 1.3464 1.3687 IR Inten -- 35.9168 16.0764 1.6903 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 0.02 -0.04 -0.01 2 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 3 1 -0.01 -0.04 -0.05 -0.00 -0.00 -0.04 0.01 -0.03 -0.01 4 1 0.00 0.01 0.02 0.00 -0.00 -0.00 -0.01 -0.03 -0.10 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.05 0.00 6 1 -0.00 -0.01 0.02 0.02 0.01 0.01 -0.34 -0.15 -0.14 7 1 0.01 -0.00 -0.01 0.00 -0.03 0.01 0.01 0.61 -0.26 8 1 -0.01 0.02 0.01 -0.01 -0.02 -0.02 0.28 0.31 0.38 9 6 -0.03 0.00 0.01 -0.01 -0.03 0.01 -0.01 -0.00 0.00 10 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 11 1 0.01 -0.02 0.00 0.01 -0.00 -0.00 0.01 -0.02 0.00 12 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 13 1 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.09 0.03 0.14 14 1 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.08 -0.13 0.01 15 1 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.03 0.07 0.02 16 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.04 -0.06 18 6 -0.02 -0.03 -0.03 0.02 -0.04 0.04 0.01 -0.00 0.00 19 1 -0.13 -0.06 0.55 -0.35 -0.16 -0.43 -0.02 -0.01 -0.03 20 1 -0.03 0.61 0.27 0.32 0.13 0.19 0.01 -0.00 0.00 21 1 0.38 0.02 -0.27 -0.13 0.61 -0.33 -0.01 0.03 -0.01 22 8 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.02 -0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 24 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 25 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 26 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 1 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.03 0.02 -0.01 28 1 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 29 1 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.02 0.01 0.03 30 1 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 1493.5023 1503.3849 1506.4881 Red. masses -- 1.0801 1.0572 1.0449 Frc consts -- 1.4195 1.4078 1.3972 IR Inten -- 7.8719 10.2356 6.6058 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 -0.00 0.01 0.01 0.00 -0.00 0.00 2 8 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 1 -0.01 -0.04 -0.07 -0.02 -0.02 0.02 -0.00 0.01 0.00 4 1 -0.01 -0.02 -0.09 0.00 0.01 0.03 0.00 0.01 0.01 5 6 -0.01 0.00 -0.04 0.00 0.01 0.01 0.00 -0.00 0.00 6 1 0.06 -0.14 0.59 0.06 0.07 -0.13 -0.01 -0.00 -0.01 7 1 0.35 -0.22 -0.12 -0.08 -0.06 0.07 -0.01 0.02 -0.00 8 1 -0.26 0.34 0.22 0.02 -0.15 -0.13 0.01 0.00 0.00 9 6 0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 7 0.00 -0.03 0.01 -0.02 0.01 -0.00 0.00 0.00 -0.00 11 1 -0.06 0.25 -0.04 0.03 -0.05 -0.00 0.00 -0.01 0.00 12 6 -0.01 0.01 -0.00 -0.05 -0.03 0.01 0.00 -0.00 -0.00 13 1 0.12 0.06 0.15 0.32 0.14 0.37 -0.00 0.00 -0.01 14 1 0.10 -0.20 0.03 0.59 -0.11 -0.12 -0.02 0.00 0.00 15 1 -0.03 0.09 -0.02 -0.14 0.30 -0.40 0.00 -0.00 0.02 16 8 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 17 1 0.02 -0.06 0.11 -0.00 -0.00 0.00 0.00 -0.01 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 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.01 -0.02 -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 -0.01 -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 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 25 1 0.00 0.01 0.01 0.00 -0.00 0.00 -0.01 0.03 0.03 26 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.04 -0.02 27 1 0.00 0.02 0.01 0.02 -0.01 0.01 0.49 -0.08 0.28 28 1 -0.03 0.01 0.02 -0.01 0.00 0.00 -0.42 0.22 0.07 29 1 -0.00 0.02 0.01 0.01 0.01 -0.01 0.40 0.50 -0.15 30 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 61 62 63 A A A Frequencies -- 1516.5831 1523.6873 1561.3264 Red. masses -- 1.0383 1.0447 1.3258 Frc consts -- 1.4071 1.4290 1.9042 IR Inten -- 9.9346 13.8832 51.4737 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.00 0.00 0.02 0.00 0.11 0.04 0.02 2 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.00 0.01 3 1 -0.00 -0.02 -0.03 -0.02 -0.02 -0.03 -0.07 -0.34 -0.44 4 1 -0.01 -0.03 -0.07 0.00 0.02 -0.01 -0.04 -0.08 -0.30 5 6 -0.01 -0.00 0.00 -0.01 0.00 0.01 -0.03 -0.00 0.00 6 1 0.00 0.02 -0.03 0.04 0.06 -0.13 0.03 0.04 -0.04 7 1 -0.01 0.01 -0.00 -0.05 -0.01 0.03 -0.02 0.01 -0.01 8 1 0.03 -0.02 -0.01 0.07 -0.12 -0.08 0.08 -0.04 -0.00 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.05 0.04 0.04 10 7 -0.00 -0.00 -0.00 0.00 -0.03 -0.01 -0.02 0.03 0.01 11 1 0.01 -0.00 -0.00 -0.01 0.16 -0.06 0.14 -0.19 0.01 12 6 0.00 -0.01 -0.00 0.01 -0.03 -0.02 -0.00 -0.01 -0.00 13 1 0.05 0.05 -0.01 0.38 0.35 -0.08 -0.06 -0.06 -0.01 14 1 -0.05 -0.03 0.02 -0.33 -0.26 0.14 0.02 0.10 -0.04 15 1 -0.03 0.06 0.07 -0.18 0.45 0.42 0.02 -0.07 -0.04 16 8 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.03 -0.00 -0.03 17 1 0.01 -0.05 0.07 0.02 -0.07 0.12 0.08 -0.33 0.56 18 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 19 1 0.00 0.00 -0.01 0.00 0.00 -0.00 0.04 0.02 -0.02 20 1 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.03 -0.03 0.00 21 1 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 22 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.01 0.01 23 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.02 24 7 -0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 1 0.06 -0.07 -0.03 -0.00 0.02 0.01 0.03 0.04 0.04 26 6 -0.02 0.01 -0.03 0.00 -0.00 0.01 -0.00 0.00 0.00 27 1 0.20 0.36 0.38 -0.03 -0.06 -0.06 -0.01 -0.07 -0.06 28 1 0.04 -0.35 0.54 0.01 0.05 -0.09 0.02 0.03 -0.07 29 1 0.02 -0.35 -0.29 -0.01 0.05 0.04 -0.00 0.04 0.02 30 1 -0.04 0.05 0.04 0.00 -0.02 -0.02 0.01 -0.07 -0.06 64 65 66 A A A Frequencies -- 1595.1397 1668.2838 1752.2001 Red. masses -- 1.3783 1.0885 5.3103 Frc consts -- 2.0663 1.7848 9.6059 IR Inten -- 44.3362 29.1478 465.8436 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 0.00 -0.00 -0.00 -0.00 0.02 0.03 0.02 2 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 -0.00 -0.01 3 1 0.10 0.52 0.58 0.02 0.03 0.03 0.32 0.38 0.48 4 1 -0.03 -0.13 -0.35 -0.00 -0.02 0.00 -0.06 -0.01 -0.04 5 6 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 6 1 0.03 0.03 -0.00 0.00 -0.00 0.00 0.03 0.01 -0.00 7 1 0.02 -0.01 -0.02 0.00 -0.00 -0.00 -0.02 -0.01 0.01 8 1 0.03 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 9 6 -0.05 -0.07 -0.08 -0.01 0.01 0.01 -0.29 0.26 0.33 10 7 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.02 -0.01 -0.02 11 1 -0.08 -0.06 0.03 -0.01 0.00 0.00 -0.07 -0.01 0.02 12 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 13 1 -0.02 -0.02 0.01 0.00 0.00 -0.00 0.00 0.01 -0.02 14 1 0.02 0.01 -0.01 0.00 -0.00 0.00 0.01 0.03 -0.00 15 1 0.01 -0.03 -0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.03 16 8 -0.02 -0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.01 17 1 0.06 -0.22 0.36 -0.01 0.02 -0.02 -0.00 -0.06 0.09 18 6 0.02 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.02 -0.02 19 1 -0.05 -0.02 0.04 0.00 -0.00 -0.00 0.09 0.00 -0.11 20 1 -0.03 0.04 0.00 -0.00 -0.00 -0.00 0.07 -0.09 -0.05 21 1 0.05 0.00 -0.02 -0.01 0.00 0.00 -0.20 0.05 0.10 22 8 0.04 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.05 -0.05 23 8 -0.01 0.03 0.04 0.01 -0.01 -0.01 0.15 -0.15 -0.20 24 7 -0.00 0.00 -0.00 -0.06 0.02 0.03 0.01 -0.00 -0.00 25 1 0.01 0.03 0.02 0.56 -0.34 0.15 -0.12 0.08 -0.02 26 6 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 27 1 -0.00 -0.03 -0.02 -0.03 0.04 0.02 0.01 -0.02 -0.01 28 1 0.01 0.01 -0.02 0.01 -0.03 -0.02 -0.01 0.01 -0.00 29 1 -0.00 0.01 0.01 -0.03 0.04 0.05 0.00 0.01 0.01 30 1 -0.01 -0.03 -0.02 0.48 0.09 -0.55 -0.12 -0.09 0.07 67 68 69 A A A Frequencies -- 2472.9894 3022.7701 3042.0897 Red. masses -- 1.1070 1.0433 1.0384 Frc consts -- 3.9889 5.6163 5.6619 IR Inten -- 3016.8583 124.9101 42.0465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 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 0.99 -0.06 -0.11 -0.00 0.00 0.00 0.04 -0.00 -0.00 4 1 -0.02 0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 1 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.01 7 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 8 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.04 0.04 9 6 0.00 -0.02 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 7 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.04 0.02 13 1 0.02 -0.00 -0.01 -0.01 0.01 0.00 -0.30 0.32 0.14 14 1 0.01 0.01 0.01 -0.00 -0.00 -0.01 -0.10 -0.11 -0.37 15 1 -0.04 0.01 -0.02 0.01 0.00 0.00 0.74 0.28 0.02 16 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 -0.01 -0.01 -0.05 -0.03 -0.01 -0.01 -0.01 -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 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 8 -0.07 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 23 8 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 -0.05 -0.03 -0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.17 -0.19 0.24 0.00 0.00 -0.00 28 1 0.00 0.00 0.00 0.46 0.62 0.36 -0.01 -0.01 -0.01 29 1 0.00 0.00 0.00 -0.27 0.14 -0.22 0.01 -0.00 0.00 30 1 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 70 71 72 A A A Frequencies -- 3065.6813 3069.2059 3104.3574 Red. masses -- 1.0359 1.0369 1.0939 Frc consts -- 5.7363 5.7551 6.2109 IR Inten -- 16.5773 2.2827 34.4110 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 0.00 -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 -0.05 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 1 0.21 -0.46 -0.13 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 1 0.27 0.21 0.55 0.00 0.00 0.01 -0.00 -0.00 -0.00 8 1 0.08 0.36 -0.40 0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 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 0.00 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 -0.03 0.04 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 -0.01 -0.01 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 0.04 0.01 0.00 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 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 18 6 -0.00 0.00 0.00 0.05 -0.00 -0.02 -0.00 0.00 -0.00 19 1 0.00 -0.01 0.00 -0.19 0.55 -0.01 0.00 -0.00 0.00 20 1 0.00 0.00 -0.01 -0.17 -0.28 0.59 -0.00 -0.00 0.00 21 1 0.00 0.00 0.00 -0.18 -0.24 -0.34 -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 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 25 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 26 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.08 -0.03 -0.02 27 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.21 0.26 -0.36 28 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.26 0.36 0.20 29 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.50 -0.30 0.43 30 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 73 74 75 A A A Frequencies -- 3116.6207 3139.6160 3144.4051 Red. masses -- 1.0998 1.1040 1.1000 Frc consts -- 6.2943 6.4118 6.4078 IR Inten -- 34.6215 19.4428 5.9276 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 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 1 0.01 -0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 0.02 0.02 0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 1 -0.01 -0.03 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 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 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 -0.09 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.46 -0.53 -0.23 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 0.06 0.09 0.32 -0.00 -0.00 -0.00 0.00 -0.00 0.00 15 1 0.53 0.21 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 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.07 0.06 19 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.24 0.67 0.01 20 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.19 0.27 -0.60 21 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.07 -0.08 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 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 1 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.00 0.06 -0.07 -0.00 0.00 -0.00 27 1 0.00 0.00 -0.00 -0.38 -0.43 0.57 0.00 0.00 -0.00 28 1 0.00 0.00 0.00 -0.04 -0.04 -0.04 0.00 0.00 0.00 29 1 0.00 -0.00 0.00 0.41 -0.23 0.34 0.00 -0.00 0.00 30 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 76 77 78 A A A Frequencies -- 3150.4056 3150.8466 3158.4252 Red. masses -- 1.1031 1.1033 1.1033 Frc consts -- 6.4505 6.4533 6.4847 IR Inten -- 22.2270 13.9177 34.3799 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 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 -0.03 -0.09 -0.00 0.00 -0.00 0.01 -0.09 0.03 6 1 -0.18 0.39 0.09 0.00 -0.01 -0.00 -0.30 0.63 0.19 7 1 0.32 0.25 0.63 0.00 0.00 0.00 0.01 -0.01 0.02 8 1 -0.08 -0.33 0.35 -0.00 -0.00 0.00 0.11 0.44 -0.50 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 -0.01 -0.02 -0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 -0.05 -0.08 -0.01 0.00 -0.00 13 1 -0.02 0.02 0.01 -0.32 0.34 0.14 0.02 -0.02 -0.01 14 1 -0.00 -0.00 -0.01 0.20 0.22 0.80 0.00 0.01 0.02 15 1 -0.04 -0.02 -0.00 0.13 0.04 -0.01 0.04 0.02 0.00 16 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.01 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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 23 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 25 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 27 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 79 80 81 A A A Frequencies -- 3184.6970 3251.8055 3535.6508 Red. masses -- 1.1048 1.0729 1.0514 Frc consts -- 6.6020 6.6846 7.7442 IR Inten -- 8.2412 1558.8035 24.5269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 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 0.00 -0.00 0.03 -0.00 -0.00 0.00 -0.00 0.00 4 1 0.00 0.00 0.00 -0.04 0.01 0.00 -0.06 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 -0.00 0.00 0.00 -0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 8 1 0.00 0.00 -0.00 0.01 0.03 -0.03 -0.00 -0.00 0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 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 0.00 -0.00 0.01 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 0.00 0.00 -0.00 -0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 15 1 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 16 8 -0.00 -0.00 -0.00 -0.05 -0.04 -0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.80 0.57 0.16 -0.04 -0.03 -0.01 18 6 -0.01 -0.06 -0.07 0.00 0.00 0.00 0.00 -0.00 0.00 19 1 -0.13 0.36 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 20 1 -0.07 -0.11 0.21 -0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 0.36 0.46 0.67 -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 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.01 0.00 25 1 0.00 0.00 -0.00 0.01 0.02 -0.01 0.26 0.29 -0.46 26 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 1 -0.00 -0.00 0.00 -0.01 -0.01 0.02 0.00 0.01 -0.01 28 1 0.00 0.00 0.00 0.02 0.04 0.03 0.01 0.00 0.00 29 1 0.00 -0.00 0.00 -0.02 0.01 -0.01 0.01 -0.01 0.01 30 1 0.00 -0.00 0.00 0.03 -0.01 0.02 0.54 -0.35 0.46 82 83 84 A A A Frequencies -- 3561.5302 3603.3454 3621.1458 Red. masses -- 1.0744 1.0685 1.0923 Frc consts -- 8.0294 8.1738 8.4386 IR Inten -- 9.8864 829.2470 77.7153 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 -0.06 0.00 0.00 -0.01 0.00 0.00 3 1 -0.01 -0.00 -0.00 0.03 0.00 0.00 0.01 0.00 0.00 4 1 -0.03 0.00 0.00 0.98 -0.00 -0.05 0.18 -0.00 -0.01 5 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 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 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 7 -0.02 -0.01 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.30 0.21 0.93 0.01 0.01 0.03 0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 0.00 0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 0.00 0.00 0.00 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 -0.01 -0.00 -0.00 0.03 0.02 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 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 22 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 7 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.05 -0.07 25 1 -0.00 -0.00 0.00 0.08 0.09 -0.13 -0.36 -0.38 0.57 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 27 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 28 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 29 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 30 1 -0.00 0.00 -0.00 -0.04 0.02 -0.03 0.42 -0.25 0.34 ------------------- - 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 7 and mass 14.00307 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 1 and mass 1.00783 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 -- 2029.624732680.706114085.73309 X 0.99916 0.04035 -0.00648 Y -0.04037 0.99918 -0.00237 Z 0.00638 0.00263 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04267 0.03231 0.02120 Rotational constants (GHZ): 0.88920 0.67323 0.44172 Zero-point vibrational energy 689902.8 (Joules/Mol) 164.89073 (Kcal/Mol) Warning -- explicit consideration of 25 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.52 56.28 90.85 99.59 106.32 (Kelvin) 142.68 171.32 188.49 202.18 227.62 243.87 264.47 277.59 309.44 335.83 383.75 432.12 587.57 610.22 663.90 680.25 736.52 834.39 865.39 884.94 940.43 1117.62 1132.85 1213.61 1304.73 1353.25 1360.54 1395.49 1437.43 1452.49 1491.84 1547.62 1555.60 1560.87 1636.50 1641.91 1683.08 1725.95 1751.08 1800.69 1828.04 1955.62 1961.53 2013.34 2050.05 2052.54 2088.31 2096.69 2108.09 2108.68 2122.98 2128.09 2148.82 2163.04 2167.50 2182.02 2192.25 2246.40 2295.05 2400.29 2521.03 3558.08 4349.09 4376.89 4410.83 4415.90 4466.48 4484.12 4517.21 4524.10 4532.73 4533.37 4544.27 4582.07 4678.62 5087.01 5124.25 5184.41 5210.02 Zero-point correction= 0.262770 (Hartree/Particle) Thermal correction to Energy= 0.279577 Thermal correction to Enthalpy= 0.280521 Thermal correction to Gibbs Free Energy= 0.217258 Sum of electronic and zero-point Energies= -649.665969 Sum of electronic and thermal Energies= -649.649162 Sum of electronic and thermal Enthalpies= -649.648218 Sum of electronic and thermal Free Energies= -649.711481 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 175.437 57.580 133.148 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.505 Rotational 0.889 2.981 31.475 Vibrational 173.660 51.619 60.168 Vibration 1 0.594 1.984 5.813 Vibration 2 0.594 1.981 5.303 Vibration 3 0.597 1.972 4.357 Vibration 4 0.598 1.969 4.176 Vibration 5 0.599 1.966 4.047 Vibration 6 0.604 1.950 3.471 Vibration 7 0.609 1.933 3.115 Vibration 8 0.612 1.922 2.931 Vibration 9 0.615 1.913 2.797 Vibration 10 0.621 1.893 2.571 Vibration 11 0.625 1.880 2.441 Vibration 12 0.631 1.862 2.289 Vibration 13 0.635 1.850 2.199 Vibration 14 0.645 1.818 2.000 Vibration 15 0.654 1.790 1.853 Vibration 16 0.672 1.734 1.617 Vibration 17 0.693 1.673 1.415 Vibration 18 0.773 1.452 0.932 Vibration 19 0.786 1.418 0.878 Vibration 20 0.819 1.336 0.762 Vibration 21 0.830 1.310 0.730 Vibration 22 0.867 1.224 0.629 Vibration 23 0.937 1.075 0.485 Vibration 24 0.960 1.029 0.447 Vibration 25 0.975 1.000 0.424 Q Log10(Q) Ln(Q) Total Bot 0.117002D-99 -99.931807 -230.101489 Total V=0 0.858905D+21 20.933945 48.202190 Vib (Bot) 0.717572-114 -114.144134 -262.826582 Vib (Bot) 1 0.684427D+01 0.835327 1.923412 Vib (Bot) 2 0.528984D+01 0.723443 1.665788 Vib (Bot) 3 0.326927D+01 0.514451 1.184566 Vib (Bot) 4 0.297999D+01 0.474216 1.091922 Vib (Bot) 5 0.278952D+01 0.445529 1.025869 Vib (Bot) 6 0.206986D+01 0.315941 0.727480 Vib (Bot) 7 0.171661D+01 0.234673 0.540353 Vib (Bot) 8 0.155578D+01 0.191948 0.441978 Vib (Bot) 9 0.144681D+01 0.160411 0.369360 Vib (Bot) 10 0.127857D+01 0.106723 0.245739 Vib (Bot) 11 0.118913D+01 0.075229 0.173221 Vib (Bot) 12 0.109123D+01 0.037915 0.087303 Vib (Bot) 13 0.103623D+01 0.015454 0.035585 Vib (Bot) 14 0.921576D+00 -0.035469 -0.081670 Vib (Bot) 15 0.842550D+00 -0.074405 -0.171323 Vib (Bot) 16 0.725783D+00 -0.139193 -0.320504 Vib (Bot) 17 0.633094D+00 -0.198532 -0.457136 Vib (Bot) 18 0.433749D+00 -0.362762 -0.835290 Vib (Bot) 19 0.412694D+00 -0.384372 -0.885049 Vib (Bot) 20 0.368170D+00 -0.433951 -0.999210 Vib (Bot) 21 0.355915D+00 -0.448654 -1.033064 Vib (Bot) 22 0.317651D+00 -0.498050 -1.146803 Vib (Bot) 23 0.262775D+00 -0.580415 -1.336456 Vib (Bot) 24 0.247878D+00 -0.605761 -1.394817 Vib (Bot) 25 0.239004D+00 -0.621595 -1.431275 Vib (V=0) 0.526766D+07 6.721618 15.477097 Vib (V=0) 1 0.736251D+01 0.867026 1.996401 Vib (V=0) 2 0.581342D+01 0.764432 1.760169 Vib (V=0) 3 0.380728D+01 0.580615 1.336916 Vib (V=0) 4 0.352165D+01 0.546746 1.258930 Vib (V=0) 5 0.333397D+01 0.522962 1.204165 Vib (V=0) 6 0.262939D+01 0.419856 0.966753 Vib (V=0) 7 0.228795D+01 0.359446 0.827656 Vib (V=0) 8 0.213415D+01 0.329225 0.758070 Vib (V=0) 9 0.203077D+01 0.307660 0.708414 Vib (V=0) 10 0.187285D+01 0.272504 0.627464 Vib (V=0) 11 0.178997D+01 0.252846 0.582200 Vib (V=0) 12 0.170032D+01 0.230532 0.530818 Vib (V=0) 13 0.165055D+01 0.217628 0.501108 Vib (V=0) 14 0.154848D+01 0.189905 0.437272 Vib (V=0) 15 0.147974D+01 0.170185 0.391866 Vib (V=0) 16 0.138134D+01 0.140301 0.323054 Vib (V=0) 17 0.130673D+01 0.116185 0.267526 Vib (V=0) 18 0.116192D+01 0.065176 0.150074 Vib (V=0) 19 0.114832D+01 0.060062 0.138298 Vib (V=0) 20 0.112093D+01 0.049577 0.114155 Vib (V=0) 21 0.111374D+01 0.046783 0.107723 Vib (V=0) 22 0.109237D+01 0.038370 0.088349 Vib (V=0) 23 0.106485D+01 0.027287 0.062830 Vib (V=0) 24 0.105807D+01 0.024515 0.056448 Vib (V=0) 25 0.105419D+01 0.022918 0.052770 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.966082D+08 7.985014 18.386175 Rotational 0.168777D+07 6.227313 14.338918 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000769 -0.000003691 -0.000003171 2 8 -0.000004680 -0.000003850 -0.000001400 3 1 -0.000002212 -0.000000333 0.000000333 4 1 0.000004906 -0.000000125 -0.000000382 5 6 -0.000003958 0.000002164 0.000004010 6 1 0.000004585 -0.000010433 -0.000004562 7 1 -0.000000892 -0.000000263 -0.000001017 8 1 0.000001425 0.000006099 -0.000006172 9 6 -0.000028937 -0.000005351 -0.000003601 10 7 -0.000003319 -0.000000107 0.000006286 11 1 0.000000157 -0.000000931 0.000002761 12 6 0.000004347 0.000001967 -0.000004027 13 1 -0.000005478 0.000006146 0.000003268 14 1 0.000000262 0.000000680 -0.000003257 15 1 0.000002872 -0.000000526 -0.000000756 16 8 0.000039419 0.000013183 0.000016337 17 1 -0.000033250 -0.000017276 -0.000010870 18 6 0.000023920 0.000002085 -0.000005129 19 1 -0.000000934 0.000010741 0.000002233 20 1 0.000001794 0.000000887 0.000009149 21 1 -0.000001889 -0.000006993 -0.000010370 22 8 0.000011806 0.000027120 0.000031923 23 8 0.000000352 -0.000018603 -0.000020832 24 7 -0.000004251 0.000011444 0.000000708 25 1 -0.000007996 -0.000008028 0.000014104 26 6 0.000000153 -0.000011977 -0.000000210 27 1 0.000006293 0.000008112 -0.000012795 28 1 -0.000000618 -0.000003420 -0.000000465 29 1 0.000002843 -0.000005337 0.000000576 30 1 -0.000005949 0.000006617 -0.000002670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039419 RMS 0.000010340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00014 0.00016 0.00037 0.00049 0.00067 Eigenvalues --- 0.00106 0.00137 0.00144 0.00208 0.00360 Eigenvalues --- 0.00389 0.00467 0.00591 0.00621 0.00748 Eigenvalues --- 0.00957 0.01094 0.01385 0.02004 0.02576 Eigenvalues --- 0.02838 0.02974 0.03107 0.03800 0.03914 Eigenvalues --- 0.04278 0.04744 0.04813 0.05399 0.06011 Eigenvalues --- 0.06575 0.06841 0.07381 0.07750 0.07987 Eigenvalues --- 0.08598 0.08808 0.08924 0.09367 0.09779 Eigenvalues --- 0.10015 0.10413 0.10660 0.11159 0.11758 Eigenvalues --- 0.12404 0.13665 0.14489 0.15349 0.15975 Eigenvalues --- 0.18559 0.19367 0.20740 0.22021 0.22622 Eigenvalues --- 0.27118 0.31888 0.32813 0.33547 0.40794 Eigenvalues --- 0.45078 0.50486 0.55365 0.60144 0.61370 Eigenvalues --- 0.67971 0.68490 0.71808 0.76038 0.77997 Eigenvalues --- 0.79861 0.80627 0.82386 0.83373 0.85767 Eigenvalues --- 0.86182 0.87477 0.91591 0.93231 1.00670 Eigenvalues --- 1.03390 1.06178 1.11286 1.53913 Angle between quadratic step and forces= 87.31 degrees. Linear search not attempted -- first point. B after Tr= 0.000164 -0.000271 0.000003 Rot= 1.000000 0.000006 0.000011 0.000007 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.09708 -0.00000 0.00000 0.00111 0.00128 -3.09581 Y1 -0.47426 -0.00000 0.00000 -0.00052 -0.00074 -0.47501 Z1 -0.14549 -0.00000 0.00000 -0.00078 -0.00083 -0.14633 X2 -2.07052 -0.00000 0.00000 -0.00003 0.00009 -2.07043 Y2 0.33594 -0.00000 0.00000 -0.00004 -0.00026 0.33568 Z2 2.13645 -0.00000 0.00000 -0.00047 -0.00051 2.13594 X3 1.26298 -0.00000 0.00000 -0.00047 -0.00031 1.26267 Y3 -2.43473 -0.00000 0.00000 -0.00232 -0.00263 -2.43736 Z3 -1.25005 0.00000 0.00000 0.00131 0.00137 -1.24868 X4 -0.23240 0.00000 0.00000 0.00007 0.00019 -0.23221 Y4 0.31170 -0.00000 0.00000 -0.00112 -0.00136 0.31033 Z4 2.00804 -0.00000 0.00000 0.00068 0.00067 2.00871 X5 -5.91141 -0.00000 0.00000 0.00044 0.00059 -5.91082 Y5 -0.89382 0.00000 0.00000 0.00196 0.00177 -0.89204 Z5 0.26719 0.00000 0.00000 -0.00285 -0.00297 0.26422 X6 -6.76927 0.00000 0.00000 0.00144 0.00160 -6.76767 Y6 0.90911 -0.00001 0.00000 0.00294 0.00277 0.91188 Z6 0.77522 -0.00000 0.00000 -0.00478 -0.00493 0.77029 X7 -6.78576 -0.00000 0.00000 0.00137 0.00154 -6.78421 Y7 -1.57721 -0.00000 0.00000 0.00156 0.00136 -1.57584 Z7 -1.47261 -0.00000 0.00000 -0.00317 -0.00329 -1.47590 X8 -6.25517 0.00000 0.00000 -0.00194 -0.00185 -6.25702 Y8 -2.24280 0.00001 0.00000 0.00323 0.00307 -2.23972 Z8 1.78679 -0.00001 0.00000 -0.00229 -0.00239 1.78440 X9 4.32740 -0.00003 0.00000 -0.00037 -0.00022 4.32718 Y9 -1.05060 -0.00001 0.00000 -0.00044 -0.00077 -1.05137 Z9 0.20471 -0.00000 0.00000 -0.00057 -0.00046 0.20425 X10 -1.73194 -0.00000 0.00000 -0.00013 0.00002 -1.73193 Y10 -2.79989 -0.00000 0.00000 -0.00204 -0.00230 -2.80219 Z10 -0.94698 0.00001 0.00000 0.00164 0.00164 -0.94533 X11 -2.32493 0.00000 0.00000 0.00024 0.00041 -2.32452 Y11 -3.19337 -0.00000 0.00000 -0.00320 -0.00347 -3.19685 Z11 -2.72835 0.00000 0.00000 0.00177 0.00177 -2.72658 X12 -2.04473 0.00000 0.00000 -0.00202 -0.00194 -2.04667 Y12 -5.01885 0.00000 0.00000 -0.00045 -0.00068 -5.01953 Z12 0.68004 -0.00000 0.00000 0.00338 0.00340 0.68345 X13 -0.72961 -0.00001 0.00000 -0.00277 -0.00270 -0.73231 Y13 -6.48669 0.00001 0.00000 -0.00176 -0.00202 -6.48871 Z13 0.07084 0.00000 0.00000 0.00502 0.00509 0.07593 X14 -1.57607 0.00000 0.00000 -0.00229 -0.00225 -1.57831 Y14 -4.48646 0.00000 0.00000 0.00088 0.00066 -4.48580 Z14 2.61463 -0.00000 0.00000 0.00307 0.00309 2.61772 X15 -3.96231 0.00000 0.00000 -0.00249 -0.00242 -3.96473 Y15 -5.79363 -0.00000 0.00000 0.00071 0.00051 -5.79312 Z15 0.64777 -0.00000 0.00000 0.00343 0.00342 0.65120 X16 -2.81379 0.00004 0.00000 0.00427 0.00449 -2.80929 Y16 1.24925 0.00001 0.00000 -0.00195 -0.00220 1.24705 Z16 -2.10155 0.00002 0.00000 -0.00160 -0.00167 -2.10322 X17 -1.32501 -0.00003 0.00000 0.00303 0.00326 -1.32174 Y17 2.34325 -0.00002 0.00000 -0.00099 -0.00126 2.34199 Z17 -1.79132 -0.00001 0.00000 0.00039 0.00034 -1.79098 X18 7.15859 0.00002 0.00000 -0.00050 -0.00035 7.15824 Y18 -1.05852 0.00000 0.00000 0.00308 0.00270 -1.05582 Z18 -0.00868 -0.00001 0.00000 -0.00362 -0.00345 -0.01213 X19 7.85695 -0.00000 0.00000 0.00180 0.00192 7.85887 Y19 -2.99851 0.00001 0.00000 0.00392 0.00354 -2.99497 Z19 0.00463 0.00000 0.00000 -0.01133 -0.01112 -0.00650 X20 7.69901 0.00000 0.00000 -0.00358 -0.00338 7.69563 Y20 -0.21656 0.00000 0.00000 0.01029 0.00989 -0.20667 Z20 -1.81453 0.00001 0.00000 -0.00119 -0.00102 -1.81555 X21 7.98984 -0.00000 0.00000 0.00008 0.00021 7.99005 Y21 0.01230 -0.00001 0.00000 -0.00119 -0.00156 0.01074 Z21 1.53621 -0.00001 0.00000 -0.00101 -0.00083 1.53537 X22 3.20511 0.00001 0.00000 -0.00046 -0.00030 3.20481 Y22 -2.48354 0.00003 0.00000 -0.00113 -0.00147 -2.48501 Z22 -1.46312 0.00003 0.00000 0.00025 0.00036 -1.46277 X23 3.20071 0.00000 0.00000 -0.00018 -0.00005 3.20066 Y23 0.21162 -0.00002 0.00000 -0.00198 -0.00227 0.20935 Z23 1.78328 -0.00002 0.00000 0.00078 0.00085 1.78413 X24 0.86468 -0.00000 0.00000 0.00116 0.00141 0.86609 Y24 4.71980 0.00001 0.00000 -0.00016 -0.00046 4.71934 Z24 -0.94328 0.00000 0.00000 0.00283 0.00279 -0.94050 X25 1.76372 -0.00001 0.00000 0.00278 0.00307 1.76679 Y25 5.65914 -0.00001 0.00000 -0.00019 -0.00052 5.65863 Z25 -2.34789 0.00001 0.00000 0.00389 0.00386 -2.34403 X26 -0.68716 0.00000 0.00000 -0.00096 -0.00071 -0.68787 Y26 6.45014 -0.00001 0.00000 -0.00027 -0.00052 6.44962 Z26 0.56183 -0.00000 0.00000 0.00064 0.00055 0.56238 X27 -1.64407 0.00001 0.00000 -0.00267 -0.00248 -1.64655 Y27 5.35752 0.00001 0.00000 -0.00025 -0.00047 5.35705 Z27 2.02553 -0.00001 0.00000 -0.00053 -0.00063 2.02490 X28 0.38680 -0.00000 0.00000 -0.00231 -0.00207 0.38474 Y28 7.97829 -0.00000 0.00000 -0.00007 -0.00032 7.97796 Z28 1.45788 -0.00000 0.00000 0.00191 0.00182 1.45970 X29 -2.13730 0.00000 0.00000 0.00050 0.00079 -2.13651 Y29 7.28614 -0.00001 0.00000 -0.00059 -0.00084 7.28530 Z29 -0.64460 0.00000 0.00000 -0.00131 -0.00145 -0.64605 X30 2.20758 -0.00001 0.00000 -0.00006 0.00016 2.20774 Y30 3.90251 0.00001 0.00000 0.00016 -0.00014 3.90237 Z30 0.15552 -0.00000 0.00000 0.00453 0.00453 0.16005 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.011122 0.001800 NO RMS Displacement 0.002583 0.001200 NO Predicted change in Energy=-5.582576D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.981535D+00 0.249481D+01 0.832180D+01 x 0.846804D+00 0.215236D+01 0.717950D+01 y -0.268250D+00 -0.681823D+00 -0.227432D+01 z -0.417585D+00 -0.106140D+01 -0.354043D+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 0.115283D+03 0.170832D+02 0.190076D+02 aniso 0.271645D+02 0.402536D+01 0.447882D+01 xx 0.128520D+03 0.190448D+02 0.211901D+02 yx 0.170890D+01 0.253233D+00 0.281760D+00 yy 0.117777D+03 0.174528D+02 0.194188D+02 zx -0.212195D+01 -0.314440D+00 -0.349862D+00 zy 0.490786D+01 0.727269D+00 0.809196D+00 zz 0.995518D+02 0.147521D+02 0.164139D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -1.68387739 0.92193540 -2.48044551 8 0.90938296 0.60803533 -2.78705215 1 -0.87768569 1.75661010 2.28683863 1 1.67291042 0.29186746 -1.13998425 6 -2.74203253 1.89780799 -4.96936547 1 -2.41543444 0.47009454 -6.41834674 1 -4.77385315 2.21453676 -4.79674942 1 -1.81841722 3.64826863 -5.54377215 6 2.07063368 0.33569896 3.93342836 7 -2.10770693 2.68085719 -0.32612224 1 -3.99299817 2.66496602 0.02768920 6 -1.22052617 5.27994480 -0.68174112 1 -1.36048313 6.28683762 1.11319029 1 0.76051747 5.22664449 -1.24596068 1 -2.29281563 6.32249264 -2.11063295 8 -2.95097680 -1.29270769 -1.87487934 1 -1.79097448 -2.49085638 -1.02142823 6 3.23807700 -0.18341929 6.46893895 1 3.26236494 1.54303704 7.59596459 1 2.07761297 -1.56418550 7.47335863 1 5.14522833 -0.91341264 6.23617812 8 -0.14156089 1.42338346 4.06637256 8 3.10292543 -0.24259466 1.94484995 7 0.38007443 -4.87330699 -0.14260598 1 -0.24675047 -6.29601815 0.97388010 6 1.22327766 -5.84495770 -2.59465798 1 1.84807562 -4.25128389 -3.74433053 1 2.76228107 -7.22578357 -2.46696907 1 -0.37220637 -6.72699447 -3.56095456 1 1.83455598 -4.02067564 0.77184666 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.981535D+00 0.249481D+01 0.832180D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.981535D+00 0.249481D+01 0.832180D+01 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 0.115283D+03 0.170832D+02 0.190076D+02 aniso 0.271645D+02 0.402536D+01 0.447882D+01 xx 0.106586D+03 0.157944D+02 0.175737D+02 yx -0.973163D+01 -0.144208D+01 -0.160453D+01 yy 0.114895D+03 0.170257D+02 0.189437D+02 zx 0.848847D+01 0.125786D+01 0.139956D+01 zy 0.228522D+00 0.338635D-01 0.376782D-01 zz 0.124368D+03 0.184294D+02 0.205055D+02 ---------------------------------------------------------------------- 1\1\GINC-CX1-136-12-4\Freq\RwB97XD\6-311G(d,p)\C6H18N2O4\RZEPA\05-Aug- 2018\0\\# freq wb97xd/6-311g(d,p) scrf=(cpcm,solvent=p-xylene) pop=alw ays integral=(acc2e=14,grid=ultrafine) scf=conver=10\\Title Card Requi red\\0,1\C,-1.638906,-0.250968,-0.076992\O,-1.095672,0.17777,1.130563\ H,0.66834,-1.288403,-0.661497\H,-0.12298,0.164942,1.062608\C,-3.128181 ,-0.472987,0.141391\H,-3.582144,0.481081,0.410231\H,-3.590868,-0.83462 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theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 2 hours 38 minutes 54.9 seconds. Elapsed time: 0 days 0 hours 13 minutes 25.0 seconds. File lengths (MBytes): RWF= 353 Int= 0 D2E= 0 Chk= 16 Scr= 2 Normal termination of Gaussian 16 at Sun Aug 5 11:48:07 2018.