Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-a03/l1.exe "/home/rzepa/ax3-run/10049614/Gau-287087.inp" -scrdir="/home/rzepa/ax3-run/10049614/" Entering Link 1 = /apps/gaussian/g16-a03/l1.exe PID= 287088. 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 25-Aug-2018 ****************************************** %nprocshared=64 Will use up to 64 processors via shared memory. %mem=880000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.544501.ax4-login/rwf ---------------------------------------------------------------------- # nmr(spinspin,mixed) b3lyp scrf=(cpcm,solvent=chloroform) def2tzvpp e mpiricaldispersion=gd3bj integral=(acc2e=14,grid=ultrafine) scf=conver =10 ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=44,7=202,10=1100000,11=2,25=1,27=14,30=1,70=2101,72=7,74=-5,75=-5,124=41/1,2,3,8; 4//1; 5/5=2,6=10,38=5,53=7,87=14/2; 8/6=1,10=90,11=11,87=14/1; 10/13=100,45=16,47=3,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 99/9=1/99; -- 4a -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.96065 0.01927 -0.62898 C 2.93741 -1.09547 -0.56675 C 2.97192 -0.05337 0.53262 H 2.20861 0.82237 -1.31053 H 2.55094 -2.04539 -0.22122 H 3.74752 0.69835 0.49914 C 2.48916 -0.3955 1.87949 H 2.8925 0.23211 2.6934 O 1.7022 -1.28576 2.12644 C 4.06984 -1.17787 -1.55586 H 4.90999 -1.73307 -1.13799 H 3.74721 -1.68483 -2.4663 H 4.42368 -0.18387 -1.83143 C 0.50114 -0.14761 -0.41394 C -0.36924 0.93317 -0.19917 C -0.09139 -1.41034 -0.50068 C -1.73929 0.78224 -0.07231 C -1.45328 -1.59865 -0.35659 H 0.53449 -2.26674 -0.69177 C -2.26238 -0.49335 -0.13881 H -2.37559 1.63692 0.08221 H -1.88879 -2.58303 -0.4172 N 0.12734 2.31618 -0.09376 O -0.61425 3.20973 -0.47253 O 1.23855 2.49654 0.37886 N -3.71077 -0.67407 0.01592 O -4.15235 -1.81062 -0.06204 O -4.39338 0.31976 0.21332 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.960647 0.019265 -0.628975 2 6 0 2.937409 -1.095469 -0.566752 3 6 0 2.971915 -0.053373 0.532624 4 1 0 2.208610 0.822366 -1.310529 5 1 0 2.550940 -2.045385 -0.221218 6 1 0 3.747522 0.698350 0.499141 7 6 0 2.489164 -0.395502 1.879489 8 1 0 2.892501 0.232111 2.693402 9 8 0 1.702204 -1.285758 2.126437 10 6 0 4.069837 -1.177873 -1.555863 11 1 0 4.909986 -1.733066 -1.137985 12 1 0 3.747206 -1.684828 -2.466303 13 1 0 4.423675 -0.183865 -1.831425 14 6 0 0.501143 -0.147605 -0.413936 15 6 0 -0.369242 0.933171 -0.199171 16 6 0 -0.091388 -1.410336 -0.500682 17 6 0 -1.739292 0.782244 -0.072306 18 6 0 -1.453275 -1.598646 -0.356585 19 1 0 0.534491 -2.266740 -0.691774 20 6 0 -2.262378 -0.493346 -0.138806 21 1 0 -2.375593 1.636924 0.082212 22 1 0 -1.888786 -2.583030 -0.417195 23 7 0 0.127339 2.316180 -0.093757 24 8 0 -0.614254 3.209730 -0.472534 25 8 0 1.238547 2.496536 0.378858 26 7 0 -3.710765 -0.674067 0.015920 27 8 0 -4.152347 -1.810617 -0.062043 28 8 0 -4.393377 0.319756 0.213322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483431 0.000000 3 C 1.541834 1.515184 0.000000 4 H 1.082115 2.182302 2.178707 0.000000 5 H 2.185747 1.082170 2.171085 3.086711 0.000000 6 H 2.219623 2.238347 1.080636 2.378768 3.078767 7 C 2.596874 2.583597 1.471104 3.426095 2.671872 8 H 3.457144 3.520382 2.181002 4.104579 3.714655 9 O 3.059767 2.969042 2.381424 4.063664 2.609381 10 C 2.596333 1.505830 2.613754 2.743230 2.200205 11 H 3.468192 2.150325 3.060788 3.722558 2.550118 12 H 3.077580 2.147419 3.500898 3.160556 2.569331 13 H 2.748391 2.153928 2.777294 2.488041 3.092759 14 C 1.484668 2.618624 2.647559 2.158742 2.800067 15 C 2.539358 3.896721 3.559793 2.809398 4.171300 16 C 2.504210 3.045836 3.506123 3.306176 2.731901 17 C 3.818582 5.063775 4.822828 4.137721 5.140404 18 C 3.787703 4.424417 4.770835 4.492295 4.031332 19 H 2.695122 2.676102 3.512717 3.567647 2.082423 20 C 4.282170 5.251997 5.295490 4.805597 5.058028 21 H 4.682476 6.009585 5.626350 4.859851 6.158100 22 H 4.651336 5.052461 5.561271 5.402168 4.476454 23 N 2.987188 4.445173 3.754830 2.836142 4.991326 24 O 4.102884 5.581928 4.951645 3.790818 6.139857 25 O 2.770203 4.084460 3.087109 2.568637 4.765660 26 N 5.749914 6.686950 6.731304 6.248022 6.414491 27 O 6.406136 7.143585 7.361837 6.996649 6.709285 28 O 6.416649 7.506784 7.381647 6.794187 7.348895 6 7 8 9 10 6 H 0.000000 7 C 2.164564 0.000000 8 H 2.400671 1.104098 0.000000 9 O 3.281479 1.213608 2.010518 0.000000 10 C 2.801275 3.861641 4.629301 4.379116 0.000000 11 H 3.153298 4.093239 4.755175 4.598522 1.090281 12 H 3.804392 4.704353 5.570254 5.043268 1.090869 13 H 2.582058 4.190227 4.794955 4.928006 1.090499 14 C 3.476827 3.045239 3.939331 3.031738 3.886004 15 C 4.182168 3.775802 4.415590 3.824001 5.099269 16 C 4.492598 3.654360 4.669411 3.183433 4.299214 17 C 5.517129 4.803793 5.422665 4.577663 6.307851 18 C 5.749500 4.689393 5.616036 4.027449 5.667458 19 H 4.531402 3.732783 4.823265 3.204402 3.798809 20 C 6.160034 5.163355 5.926252 4.634345 6.524843 21 H 6.208646 5.570172 6.045215 5.417504 7.221492 22 H 6.585977 5.406152 6.360938 4.587830 6.227055 23 N 4.009318 4.101845 4.444966 4.514800 5.467125 24 O 5.126039 5.306686 5.584505 5.685951 6.508869 25 O 3.089158 3.489960 3.635973 4.192226 5.025995 26 N 7.598886 6.479939 7.182840 5.841976 7.953747 27 O 8.307694 7.062702 7.835502 6.272216 8.380702 28 O 8.154708 7.117379 7.696915 6.587396 8.774902 11 12 13 14 15 11 H 0.000000 12 H 1.766016 0.000000 13 H 1.765611 1.764531 0.000000 14 C 4.740868 4.136688 4.170953 0.000000 15 C 5.988359 5.379494 5.184986 1.404198 0.000000 16 C 5.052133 4.321321 4.864247 1.397536 2.379104 17 C 7.188557 6.474514 6.481514 2.449669 1.384164 18 C 6.412468 5.612784 6.222162 2.434863 2.758624 19 H 4.430448 3.716061 4.556635 2.137531 3.361372 20 C 7.346977 6.553775 6.903915 2.798621 2.371193 21 H 8.119444 7.417387 7.294335 3.421449 2.144735 22 H 6.889505 6.063829 6.899507 3.412194 3.836694 23 N 6.352993 5.894105 5.265759 2.512465 1.473234 24 O 7.442532 6.852310 6.224452 3.538254 2.305966 25 O 5.802569 5.645539 4.713273 2.857231 2.315861 26 N 8.761868 7.924923 8.355962 4.266393 3.714196 27 O 9.126311 8.258282 8.906469 4.954231 4.675367 28 O 9.622509 8.801582 9.065044 4.956632 4.091466 16 17 18 19 20 16 C 0.000000 17 C 2.776058 0.000000 18 C 1.382375 2.414800 0.000000 19 H 1.077807 3.853587 2.123656 0.000000 20 C 2.384329 1.380279 1.386998 3.357555 0.000000 21 H 3.852681 1.076677 3.392952 4.930135 2.144695 22 H 2.147748 3.386202 1.078126 2.459208 2.140993 23 N 3.755043 2.416140 4.230045 4.639672 3.688660 24 O 4.649644 2.705288 4.882405 5.599947 4.066996 25 O 4.219712 3.465526 4.955532 4.932621 4.632909 26 N 3.729458 2.452617 2.467766 4.589078 1.467796 27 O 4.104146 3.542015 2.723358 4.750901 2.305012 28 O 4.691495 2.709178 3.556580 5.638532 2.307875 21 22 23 24 25 21 H 0.000000 22 H 4.277195 0.000000 23 N 2.599427 5.307695 0.000000 24 O 2.425650 5.931573 1.221419 0.000000 25 O 3.726787 6.017965 1.220933 2.160182 0.000000 26 N 2.669786 2.674198 4.866688 4.991077 5.888984 27 O 3.881134 2.417946 5.945349 6.155525 6.914311 28 O 2.413208 3.885446 4.951452 4.806674 6.040227 26 27 28 26 N 0.000000 27 O 1.221810 0.000000 28 O 1.221725 2.161576 0.000000 Stoichiometry C11H10N2O5 Framework group C1[X(C11H10N2O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.960647 0.019265 -0.628975 2 6 0 2.937409 -1.095469 -0.566752 3 6 0 2.971915 -0.053373 0.532624 4 1 0 2.208610 0.822366 -1.310529 5 1 0 2.550940 -2.045385 -0.221218 6 1 0 3.747522 0.698350 0.499141 7 6 0 2.489164 -0.395502 1.879489 8 1 0 2.892501 0.232111 2.693402 9 8 0 1.702204 -1.285758 2.126437 10 6 0 4.069837 -1.177873 -1.555863 11 1 0 4.909986 -1.733066 -1.137985 12 1 0 3.747206 -1.684828 -2.466303 13 1 0 4.423675 -0.183865 -1.831425 14 6 0 0.501143 -0.147605 -0.413936 15 6 0 -0.369242 0.933171 -0.199171 16 6 0 -0.091388 -1.410336 -0.500682 17 6 0 -1.739292 0.782244 -0.072306 18 6 0 -1.453275 -1.598646 -0.356585 19 1 0 0.534491 -2.266740 -0.691774 20 6 0 -2.262378 -0.493346 -0.138806 21 1 0 -2.375593 1.636924 0.082212 22 1 0 -1.888786 -2.583030 -0.417195 23 7 0 0.127339 2.316180 -0.093757 24 8 0 -0.614254 3.209730 -0.472534 25 8 0 1.238547 2.496536 0.378858 26 7 0 -3.710765 -0.674067 0.015920 27 8 0 -4.152347 -1.810617 -0.062043 28 8 0 -4.393377 0.319756 0.213322 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6730153 0.2804840 0.2326411 Standard basis: def2TZVPP (5D, 7F) Converting basis for Fermi contact spin-spin IFCMod=1. There are 1164 symmetry adapted cartesian basis functions of A symmetry. There are 1064 symmetry adapted basis functions of A symmetry. 1064 basis functions, 1164 primitive gaussians, 1164 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1313.7042436154 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1313.6449824134 Hartrees. 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 133386 NPrTT= 133386 LenC2= 78099 LenP2D= 78098. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1064 RedAO= T EigKep= 5.14D-06 NBF= 1064 NBsUse= 1064 1.00D-06 EigRej= -1.00D+00 NBFU= 1064 ExpMin= 9.52D-02 ExpMax= 2.43D+05 ExpMxC= 2.43D+05 IAcc=4 IRadAn= 199590 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 199590 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 199590 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= 16036032. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 2311. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2292 314. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2311. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 1912 369. Error on total polarization charges = 0.01050 SCF Done: E(RB3LYP) = -911.051742692 A.U. after 18 cycles NFock= 18 Conv=0.85D-10 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1064 NBasis= 1064 NAE= 65 NBE= 65 NFC= 0 NFV= 0 NROrb= 1064 NOA= 65 NOB= 65 NVA= 999 NVB= 999 **** Warning!!: The largest alpha MO coefficient is 0.67434923D+02 IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to Fermi-contact. Electric field/nuclear overlap derivatives assumed to be zero. There are 28 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 28. 28 vectors produced by pass 0 Test12= 2.32D-17 3.57D-11 XBig12= 4.50D+01 2.60D+00. AX will form 28 AO Fock derivatives at one time. 28 vectors produced by pass 1 Test12= 2.32D-17 3.57D-11 XBig12= 2.81D-01 1.30D-01. 28 vectors produced by pass 2 Test12= 2.32D-17 3.57D-11 XBig12= 1.63D-02 7.13D-02. 28 vectors produced by pass 3 Test12= 2.32D-17 3.57D-11 XBig12= 5.30D-04 6.81D-03. 28 vectors produced by pass 4 Test12= 2.32D-17 3.57D-11 XBig12= 3.39D-06 2.78D-04. 28 vectors produced by pass 5 Test12= 2.32D-17 3.57D-11 XBig12= 2.58D-08 2.26D-05. 28 vectors produced by pass 6 Test12= 2.32D-17 3.57D-11 XBig12= 3.21D-10 2.14D-06. 28 vectors produced by pass 7 Test12= 2.32D-17 3.57D-11 XBig12= 1.36D-12 1.35D-07. 28 vectors produced by pass 8 Test12= 2.32D-17 3.57D-11 XBig12= 6.05D-15 8.34D-09. 27 vectors produced by pass 9 Test12= 2.32D-17 3.57D-11 XBig12= 4.36D-17 9.20D-10. 9 vectors produced by pass 10 Test12= 2.32D-17 3.57D-11 XBig12= 5.48D-19 7.39D-11. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 288 with 28 vectors. Fermi Contact (FC) contribution to K (Hz): 1 2 3 4 5 1 0.123400D+11 2 0.105662D+02 0.123400D+11 3 0.271412D+01 0.629456D+01 0.123400D+11 4 0.213828D+02 -0.671474D-01 -0.360852D+00 0.123400D+11 5 -0.222610D+00 0.207528D+02 -0.258318D+00 0.273098D+00 0.123400D+11 6 -0.189272D+00 -0.104203D+00 0.219410D+02 0.331512D+00 0.180035D+00 7 -0.982404D+00 -0.553858D+00 0.275804D+02 0.379611D+00 0.649566D+00 8 0.913755D-01 0.223460D+00 0.424336D+01 0.391687D-02 0.603447D-02 9 0.635761D+00 0.100791D+01 0.144965D+01 0.322334D-01 0.782560D-02 10 0.877106D-01 0.217033D+02 -0.202885D+00 0.645342D+00 0.199308D+00 11 0.150687D+01 -0.508090D+00 0.202582D+00 -0.161938D-01 0.105744D+00 12 0.112074D+00 -0.389701D+00 0.132032D+01 -0.138442D-01 0.999661D-01 13 0.423607D+00 -0.784414D+00 0.302167D+00 -0.985844D-02 0.439129D+00 14 0.301228D+02 -0.570770D-01 -0.850277D+00 -0.129481D+00 0.599077D+00 15 0.838608D+00 0.101063D+01 0.278429D+00 0.375619D+00 -0.515913D-01 16 0.140256D+01 0.237720D+01 0.835980D+00 0.492184D+00 0.196466D-01 17 0.110710D+01 0.828317D-01 -0.230354D+00 -0.121391D+00 0.442034D-02 18 0.196471D+01 0.229311D+00 -0.156987D+00 -0.286606D-01 -0.581406D-02 19 0.627463D+00 0.362783D-01 -0.404156D-01 -0.251630D-01 -0.197427D-01 20 -0.461106D+00 0.764541D-01 0.272642D+00 0.129442D+00 0.121990D-01 21 0.137675D+00 0.328389D-01 0.184679D-01 0.962517D-02 -0.274992D-03 22 0.326601D-01 -0.440447D-02 0.276479D-01 0.183521D-01 0.319563D-02 23 0.317165D+00 -0.132810D+00 -0.616183D-01 -0.367060D-01 0.133802D-01 24 0.273628D-01 0.426543D-01 0.582500D-01 0.591767D-01 0.549497D-02 25 0.145223D+01 0.809258D+00 0.102041D+01 0.192226D+00 0.141431D+00 26 0.179476D+00 0.173725D-01 -0.120995D+00 -0.649976D-01 0.126521D-02 27 -0.812074D-02 -0.344194D-02 0.268656D-01 0.159893D-01 0.578931D-03 28 -0.266995D-01 0.663976D-02 0.281300D-01 0.229498D-01 0.139276D-02 6 7 8 9 10 6 0.123400D+11 7 0.552633D+00 0.123400D+11 8 0.658740D-01 0.231455D+02 0.123400D+11 9 0.748796D+00 -0.135601D+02 0.189484D+01 0.123400D+11 10 0.628570D+00 0.519587D+00 0.467438D-02 0.923924D-01 0.123400D+11 11 -0.959263D-02 -0.864503D-02 0.308454D-02 0.104723D-01 0.166063D+02 12 -0.180641D-01 0.796882D-01 0.199146D-01 0.455323D-01 0.164949D+02 13 -0.909805D-02 -0.214785D-01 -0.422218D-04 0.437778D-01 0.164439D+02 14 0.241336D+00 0.109846D+01 0.327565D-02 0.180499D+00 0.648995D+00 15 -0.100511D-01 -0.809719D-02 0.150410D-01 -0.209164D-01 0.361656D-01 16 0.101546D+00 -0.476674D-01 -0.419920D-02 0.756079D+00 0.278774D-01 17 0.554175D-02 0.423370D-01 -0.244876D-03 0.172487D-01 0.112645D-01 18 0.455943D-01 0.191146D-01 0.631044D-02 0.506573D-01 -0.171301D-01 19 0.680502D-02 0.141301D-01 0.382601D-02 0.878269D-01 -0.726977D-02 20 -0.714810D-02 -0.202390D-01 -0.862784D-03 -0.259710D-01 0.182194D-01 21 -0.581418D-03 0.152347D-02 0.587108D-03 -0.723735D-02 0.559329D-02 22 -0.982219D-03 -0.158112D-02 -0.175503D-02 -0.139357D-01 0.732264D-03 23 0.596904D-02 0.167504D-01 -0.349795D-02 -0.489477D-02 -0.196634D-01 24 -0.304869D-02 0.169065D-03 0.328105D-02 -0.172782D-02 0.653457D-02 25 0.529562D-01 0.579566D-01 0.239686D-01 -0.238647D-01 -0.162491D-01 26 0.508394D-02 0.110326D-01 -0.142167D-02 -0.690357D-02 -0.750903D-02 27 -0.899920D-03 -0.311267D-02 0.183826D-03 -0.357870D-02 0.410240D-02 28 -0.131660D-02 -0.529294D-02 0.330966D-02 0.148101D-01 0.212201D-02 11 12 13 14 15 11 0.123400D+11 12 -0.469433D+00 0.123400D+11 13 -0.463706D+00 -0.478098D+00 0.123400D+11 14 0.126300D+00 -0.101345D-01 -0.243923D-01 0.123400D+11 15 0.712828D-01 0.141348D-01 0.605946D-02 0.385242D+02 0.123400D+11 16 0.826635D-02 0.924602D-02 0.146478D-01 0.342542D+02 0.208218D+01 17 0.886843D-02 0.275740D-02 -0.266303D-02 0.810413D+00 0.398396D+02 18 -0.484635D-02 0.218971D-02 0.145483D-02 -0.387042D+00 0.251553D+01 19 0.677471D-03 0.237020D-03 -0.114331D-03 0.335597D+00 0.128554D+01 20 0.396488D-02 -0.109625D-02 0.359591D-02 0.253023D+01 0.239518D+01 21 0.300126D-02 0.219354D-03 0.190692D-03 0.679094D+00 -0.392450D+00 22 0.135997D-03 -0.183319D-03 0.158723D-03 0.106939D+01 -0.182798D+00 23 -0.269224D-02 0.282924D-02 -0.209129D-02 0.238890D+01 0.198380D+02 24 0.757629D-05 -0.313069D-04 0.511627D-03 0.138831D+00 0.348807D+01 25 0.142182D-02 0.445849D-02 0.809419D-02 -0.126933D+00 0.318681D+01 26 -0.239306D-02 0.733563D-03 -0.735655D-03 -0.653863D+00 0.326017D+01 27 0.529189D-03 -0.252503D-03 0.285457D-03 0.199248D+00 0.428469D-01 28 0.147203D-02 -0.908092D-04 0.795485D-03 0.230463D+00 -0.420670D-01 16 17 18 19 20 16 0.123400D+11 17 0.191218D+01 0.123400D+11 18 0.332575D+02 0.108791D+01 0.123400D+11 19 0.221751D+02 -0.148723D+00 0.431281D+00 0.123400D+11 20 0.952529D+00 0.399189D+02 0.377159D+02 0.139550D+01 0.123400D+11 21 -0.336751D-01 0.228572D+02 0.686127D+00 0.115825D-01 -0.465304D+00 22 0.327568D+00 0.642685D+00 0.224730D+02 0.328536D+00 -0.300842D+00 23 0.275236D+01 0.329954D+01 -0.561877D+00 0.336602D+00 0.326378D+01 24 0.135323D+00 0.157924D+01 0.166479D+00 0.303138D-01 -0.193538D-01 25 -0.114949D+00 0.151156D+00 0.691528D-01 0.588198D-02 0.780604D-02 26 0.271223D+01 0.302671D+01 0.235914D+01 0.244515D+00 0.210102D+02 27 0.431665D-01 0.490227D-01 0.163811D+01 0.148729D-01 0.384919D+01 28 0.225882D-02 0.169994D+01 -0.100815D-01 0.445080D-01 0.368594D+01 21 22 23 24 25 21 0.123400D+11 22 0.815042D-01 0.123400D+11 23 0.874805D+00 0.550273D-01 0.123400D+11 24 0.178316D-01 -0.123605D-01 -0.816062D+02 0.123400D+11 25 -0.521931D-01 -0.179269D-01 -0.810560D+02 0.271611D+01 0.123400D+11 26 0.749938D+00 0.632849D+00 0.539241D+00 0.166745D-01 0.100174D+00 27 -0.560601D-01 0.660117D-03 0.482333D-01 -0.753125D-02 0.628469D-02 28 -0.160501D-01 -0.538752D-01 0.251770D-01 -0.598082D-02 -0.119794D-01 26 27 28 26 0.123400D+11 27 -0.810434D+02 0.123400D+11 28 -0.812594D+02 0.279558D+01 0.123400D+11 Fermi Contact (FC) contribution to J (Hz): 1 2 3 4 5 1 0.243533D+11 2 0.208526D+02 0.243533D+11 3 0.535638D+01 0.124225D+02 0.243533D+11 4 0.167788D+03 -0.526899D+00 -0.283157D+01 0.385007D+12 5 -0.174680D+01 0.162845D+03 -0.202700D+01 0.852065D+01 0.385007D+12 6 -0.148520D+01 -0.817671D+00 0.172169D+03 0.103432D+02 0.561707D+01 7 -0.193880D+01 -0.109305D+01 0.544306D+02 0.297877D+01 0.509708D+01 8 0.717015D+00 0.175347D+01 0.332972D+02 0.122206D+00 0.188275D+00 9 -0.676564D+00 -0.107259D+01 -0.154269D+01 -0.136388D+00 -0.331122D-01 10 0.173099D+00 0.428321D+02 -0.400399D+00 0.506393D+01 0.156395D+01 11 0.118242D+02 -0.398694D+01 0.158964D+01 -0.505244D+00 0.329921D+01 12 0.879434D+00 -0.305794D+01 0.103604D+02 -0.431939D+00 0.311894D+01 13 0.332400D+01 -0.615522D+01 0.237108D+01 -0.307583D+00 0.137008D+02 14 0.594480D+02 -0.112643D+00 -0.167804D+01 -0.101602D+01 0.470090D+01 15 0.165501D+01 0.199451D+01 0.549486D+00 0.294745D+01 -0.404832D+00 16 0.276798D+01 0.469146D+01 0.164983D+01 0.386212D+01 0.154165D+00 17 0.218489D+01 0.163471D+00 -0.454609D+00 -0.952546D+00 0.346860D-01 18 0.387741D+01 0.452551D+00 -0.309818D+00 -0.224897D+00 -0.456223D-01 19 0.492364D+01 0.284672D+00 -0.317137D+00 -0.785084D+00 -0.615971D+00 20 -0.910004D+00 0.150884D+00 0.538065D+00 0.101572D+01 0.957246D-01 21 0.108032D+01 0.257684D+00 0.144916D+00 0.300305D+00 -0.857975D-02 22 0.256281D+00 -0.345614D-01 0.216950D+00 0.572586D+00 0.997034D-01 23 0.179900D+00 -0.753313D-01 -0.349507D-01 -0.827824D-01 0.301762D-01 24 -0.291189D-01 -0.453919D-01 -0.619885D-01 -0.250393D+00 -0.232507D-01 25 -0.154543D+01 -0.861197D+00 -0.108590D+01 -0.813359D+00 -0.598432D+00 26 0.101801D+00 0.985392D-02 -0.686296D-01 -0.146588D+00 0.285341D-02 27 0.864194D-02 0.366284D-02 -0.285899D-01 -0.676550D-01 -0.244962D-02 28 0.284131D-01 -0.706590D-02 -0.299354D-01 -0.971068D-01 -0.589314D-02 6 7 8 9 10 6 0.385007D+12 7 0.433646D+01 0.243533D+11 8 0.205527D+01 0.181620D+03 0.385007D+12 9 -0.316836D+01 0.144304D+02 -0.801759D+01 0.708114D+10 10 0.493233D+01 0.102542D+01 0.366794D-01 -0.983222D-01 0.243533D+11 11 -0.299290D+00 -0.678367D-01 0.962375D-01 -0.443110D-01 0.130308D+03 12 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0.625785D-02 -0.320628D-02 0.211151D-02 -0.425921D-02 27 0.380781D-02 0.331244D-02 -0.777819D-03 -0.205359D-02 -0.436570D-02 28 0.557089D-02 0.563264D-02 -0.140041D-01 0.849858D-02 -0.225821D-02 11 12 13 14 15 11 0.385007D+12 12 -0.146463D+02 0.385007D+12 13 -0.144676D+02 -0.149166D+02 0.385007D+12 14 0.991064D+00 -0.795243D-01 -0.191404D+00 0.243533D+11 15 0.559349D+00 0.110915D+00 0.475480D-01 0.760285D+02 0.243533D+11 16 0.648653D-01 0.725526D-01 0.114940D+00 0.676014D+02 0.410922D+01 17 0.695897D-01 0.216371D-01 -0.208965D-01 0.159937D+01 0.786244D+02 18 -0.380288D-01 0.171825D-01 0.114159D-01 -0.763837D+00 0.496446D+01 19 0.211371D-01 0.739500D-02 -0.356711D-02 0.263340D+01 0.100875D+02 20 0.311120D-01 -0.860216D-02 0.282168D-01 0.499348D+01 0.472694D+01 21 0.936392D-01 0.684382D-02 0.594959D-02 0.532878D+01 -0.307952D+01 22 0.424310D-02 -0.571956D-02 0.495215D-02 0.839143D+01 -0.143440D+01 23 -0.607177D-02 0.638074D-02 -0.471646D-02 0.135501D+01 0.112524D+02 24 -0.320574D-04 0.132468D-03 -0.216483D-02 -0.147742D+00 -0.371193D+01 25 -0.601611D-02 -0.188651D-01 -0.342487D-01 0.135079D+00 -0.339134D+01 26 -0.539703D-02 0.165439D-02 -0.165911D-02 -0.370879D+00 0.184921D+01 27 -0.223914D-02 0.106841D-02 -0.120785D-02 -0.212036D+00 -0.455968D-01 28 -0.622855D-02 0.384239D-03 -0.336592D-02 -0.245255D+00 0.447669D-01 16 17 18 19 20 16 0.243533D+11 17 0.377373D+01 0.243533D+11 18 0.656346D+02 0.214702D+01 0.243533D+11 19 0.174006D+03 -0.116702D+01 0.338422D+01 0.385007D+12 20 0.187984D+01 0.787809D+02 0.744333D+02 0.109503D+02 0.243533D+11 21 -0.264245D+00 0.179358D+03 0.538397D+01 0.361374D+00 -0.365120D+01 22 0.257040D+01 0.504308D+01 0.176343D+03 0.102503D+02 -0.236068D+01 23 0.156117D+01 0.187154D+01 -0.318703D+00 0.759134D+00 0.185126D+01 24 -0.144008D+00 -0.168059D+01 -0.177164D+00 -0.128266D+00 0.205959D-01 25 0.122327D+00 -0.160857D+00 -0.735911D-01 -0.248883D-01 -0.830703D-02 26 0.153841D+01 0.171679D+01 0.133813D+01 0.551451D+00 0.119172D+02 27 -0.459370D-01 -0.521690D-01 -0.174325D+01 -0.629312D-01 -0.409623D+01 28 -0.240379D-02 -0.180905D+01 0.107286D-01 -0.188326D+00 -0.392250D+01 21 22 23 24 25 21 0.385007D+12 22 0.254293D+01 0.385007D+12 23 0.197294D+01 0.124102D+00 0.201170D+10 24 -0.754502D-01 0.523008D-01 0.249598D+02 0.708114D+10 25 0.220843D+00 0.758534D-01 0.247916D+02 0.155861D+01 0.708114D+10 26 0.169132D+01 0.142725D+01 0.879087D-01 -0.510002D-02 -0.306390D-01 27 0.237205D+00 -0.279313D-02 -0.147525D-01 -0.432171D-02 0.360638D-02 28 0.679125D-01 0.227961D+00 -0.770056D-02 -0.343201D-02 -0.687422D-02 26 27 28 26 0.201170D+10 27 0.247877D+02 0.708114D+10 28 0.248538D+02 0.160421D+01 0.708114D+10 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.18230 -19.18157 -19.17855 -19.17842 -19.13373 Alpha occ. eigenvalues -- -14.57779 -14.57536 -10.27303 -10.26628 -10.26109 Alpha occ. eigenvalues -- -10.24483 -10.23134 -10.22465 -10.22126 -10.21586 Alpha occ. eigenvalues -- -10.20944 -10.20596 -10.17848 -1.25774 -1.25406 Alpha occ. eigenvalues -- -1.08309 -1.07956 -1.06029 -0.93141 -0.90092 Alpha occ. eigenvalues -- -0.85178 -0.81838 -0.74904 -0.73726 -0.73090 Alpha occ. eigenvalues -- -0.68096 -0.65235 -0.61615 -0.60691 -0.58868 Alpha occ. eigenvalues -- -0.57026 -0.56513 -0.56000 -0.54988 -0.54290 Alpha occ. eigenvalues -- -0.53676 -0.53428 -0.50251 -0.49584 -0.48253 Alpha occ. eigenvalues -- -0.46787 -0.45451 -0.43460 -0.42897 -0.41681 Alpha occ. eigenvalues -- -0.41082 -0.40725 -0.40049 -0.37773 -0.35026 Alpha occ. eigenvalues -- -0.34198 -0.34007 -0.33731 -0.33458 -0.32101 Alpha occ. eigenvalues -- -0.31907 -0.31812 -0.30091 -0.29227 -0.26981 Alpha virt. eigenvalues -- -0.11784 -0.10924 -0.05241 -0.04040 -0.01698 Alpha virt. eigenvalues -- 0.03637 0.04087 0.05139 0.06823 0.07535 Alpha virt. eigenvalues -- 0.08488 0.09015 0.09873 0.10035 0.10546 Alpha virt. eigenvalues -- 0.11611 0.11906 0.12626 0.13175 0.13555 Alpha virt. eigenvalues -- 0.14583 0.15693 0.16071 0.17357 0.17716 Alpha virt. eigenvalues -- 0.18940 0.19412 0.19820 0.20631 0.21648 Alpha virt. eigenvalues -- 0.22058 0.22787 0.22965 0.23484 0.23525 Alpha virt. eigenvalues -- 0.24915 0.25351 0.26550 0.27086 0.27945 Alpha virt. eigenvalues -- 0.28654 0.28953 0.29321 0.30488 0.30967 Alpha virt. eigenvalues -- 0.31781 0.32605 0.33060 0.33405 0.34007 Alpha virt. eigenvalues -- 0.34643 0.35179 0.35540 0.36411 0.37108 Alpha virt. eigenvalues -- 0.37211 0.37880 0.38754 0.39237 0.40243 Alpha virt. eigenvalues -- 0.40551 0.40884 0.41378 0.41952 0.42502 Alpha virt. eigenvalues -- 0.42809 0.43139 0.43829 0.44314 0.44559 Alpha virt. eigenvalues -- 0.44702 0.45165 0.45515 0.46049 0.46597 Alpha virt. eigenvalues -- 0.47670 0.48199 0.48828 0.49271 0.49942 Alpha virt. eigenvalues -- 0.50545 0.50995 0.51493 0.51848 0.53007 Alpha virt. eigenvalues -- 0.53870 0.55219 0.56083 0.56464 0.57818 Alpha virt. eigenvalues -- 0.58588 0.59376 0.59821 0.60355 0.60649 Alpha virt. eigenvalues -- 0.61747 0.62005 0.62765 0.63119 0.63834 Alpha virt. eigenvalues -- 0.65367 0.66390 0.67195 0.67808 0.68167 Alpha virt. eigenvalues -- 0.69471 0.70272 0.71430 0.72562 0.73650 Alpha virt. eigenvalues -- 0.74333 0.75243 0.76326 0.77307 0.77714 Alpha virt. eigenvalues -- 0.78726 0.79152 0.79952 0.81125 0.81426 Alpha virt. eigenvalues -- 0.82544 0.83714 0.84230 0.86124 0.86243 Alpha virt. eigenvalues -- 0.88045 0.88464 0.88661 0.89932 0.90850 Alpha virt. eigenvalues -- 0.93074 0.93508 0.94273 0.95302 0.95575 Alpha virt. eigenvalues -- 0.96365 0.96821 0.97661 0.98215 1.00242 Alpha virt. eigenvalues -- 1.00846 1.01495 1.02164 1.02519 1.03268 Alpha virt. eigenvalues -- 1.04111 1.04930 1.05532 1.06626 1.08597 Alpha virt. eigenvalues -- 1.09226 1.10145 1.10694 1.12915 1.13471 Alpha virt. eigenvalues -- 1.14436 1.14783 1.15583 1.16204 1.16828 Alpha virt. eigenvalues -- 1.17467 1.17958 1.19079 1.20117 1.21132 Alpha virt. eigenvalues -- 1.22261 1.22682 1.23053 1.24394 1.25543 Alpha virt. eigenvalues -- 1.25800 1.27442 1.28159 1.29463 1.29573 Alpha virt. eigenvalues -- 1.30536 1.31797 1.32320 1.33976 1.34483 Alpha virt. eigenvalues -- 1.35617 1.35757 1.37134 1.37598 1.38761 Alpha virt. eigenvalues -- 1.39024 1.40322 1.40740 1.41338 1.42209 Alpha virt. eigenvalues -- 1.42844 1.43277 1.44003 1.44359 1.45887 Alpha virt. eigenvalues -- 1.46719 1.47228 1.47415 1.48145 1.48570 Alpha virt. eigenvalues -- 1.49183 1.50030 1.51082 1.52049 1.53164 Alpha virt. eigenvalues -- 1.53692 1.54438 1.56138 1.56363 1.57475 Alpha virt. eigenvalues -- 1.58707 1.59490 1.59849 1.60396 1.61962 Alpha virt. eigenvalues -- 1.63106 1.63574 1.64373 1.65792 1.67159 Alpha virt. eigenvalues -- 1.67917 1.69903 1.70143 1.71230 1.72173 Alpha virt. eigenvalues -- 1.73865 1.74123 1.75475 1.77212 1.79210 Alpha virt. eigenvalues -- 1.80035 1.80968 1.82143 1.83130 1.83926 Alpha virt. eigenvalues -- 1.84926 1.85599 1.87693 1.88102 1.89731 Alpha virt. eigenvalues -- 1.90848 1.92990 1.93623 1.95027 1.96380 Alpha virt. eigenvalues -- 1.97872 1.98514 1.99968 2.00529 2.01485 Alpha virt. eigenvalues -- 2.01704 2.02427 2.03167 2.03679 2.04605 Alpha virt. eigenvalues -- 2.05432 2.07203 2.08317 2.09582 2.10104 Alpha virt. eigenvalues -- 2.11183 2.11270 2.11920 2.14108 2.14433 Alpha virt. eigenvalues -- 2.15206 2.16649 2.18023 2.18685 2.19275 Alpha virt. eigenvalues -- 2.20145 2.21666 2.22133 2.24441 2.25116 Alpha virt. eigenvalues -- 2.25574 2.28445 2.29198 2.30153 2.30427 Alpha virt. eigenvalues -- 2.32479 2.33698 2.36001 2.36763 2.37131 Alpha virt. eigenvalues -- 2.39858 2.40280 2.43090 2.44684 2.45702 Alpha virt. eigenvalues -- 2.47110 2.47973 2.48172 2.50428 2.50854 Alpha virt. eigenvalues -- 2.52597 2.53256 2.53499 2.55923 2.56563 Alpha virt. eigenvalues -- 2.58475 2.59746 2.60636 2.62987 2.63954 Alpha virt. eigenvalues -- 2.65325 2.67991 2.69039 2.73103 2.73502 Alpha virt. eigenvalues -- 2.73858 2.74216 2.76168 2.76782 2.77341 Alpha virt. eigenvalues -- 2.78911 2.79744 2.81340 2.81602 2.82209 Alpha virt. eigenvalues -- 2.83196 2.84803 2.84941 2.85444 2.86197 Alpha virt. eigenvalues -- 2.87123 2.89022 2.90299 2.90958 2.92001 Alpha virt. eigenvalues -- 2.92589 2.93314 2.94705 2.95595 2.96410 Alpha virt. eigenvalues -- 2.97813 2.98267 2.99070 2.99995 3.00990 Alpha virt. eigenvalues -- 3.01612 3.02043 3.03151 3.04053 3.04533 Alpha virt. eigenvalues -- 3.06999 3.07468 3.08442 3.09701 3.10068 Alpha virt. eigenvalues -- 3.12541 3.13074 3.13600 3.15078 3.15701 Alpha virt. eigenvalues -- 3.16401 3.17740 3.18751 3.20318 3.21527 Alpha virt. eigenvalues -- 3.22481 3.24099 3.24621 3.25193 3.26222 Alpha virt. eigenvalues -- 3.27331 3.28131 3.28944 3.29599 3.30574 Alpha virt. eigenvalues -- 3.31467 3.33410 3.34344 3.35415 3.36628 Alpha virt. eigenvalues -- 3.37511 3.38683 3.39391 3.40523 3.41479 Alpha virt. eigenvalues -- 3.41869 3.42816 3.43615 3.44251 3.44463 Alpha virt. eigenvalues -- 3.45281 3.45747 3.47608 3.48110 3.49523 Alpha virt. eigenvalues -- 3.50081 3.51461 3.52676 3.53071 3.53471 Alpha virt. eigenvalues -- 3.56351 3.57088 3.58450 3.60359 3.61857 Alpha virt. eigenvalues -- 3.63768 3.64151 3.65130 3.66622 3.67355 Alpha virt. eigenvalues -- 3.70015 3.70451 3.71387 3.71792 3.73185 Alpha virt. eigenvalues -- 3.75074 3.76171 3.76539 3.78733 3.79278 Alpha virt. eigenvalues -- 3.79637 3.81160 3.83264 3.84882 3.85277 Alpha virt. eigenvalues -- 3.86602 3.87936 3.88461 3.89106 3.90604 Alpha virt. eigenvalues -- 3.90938 3.91526 3.92370 3.93758 3.94865 Alpha virt. eigenvalues -- 3.95950 3.96507 3.97886 3.98888 4.00072 Alpha virt. eigenvalues -- 4.00827 4.02660 4.03096 4.03804 4.04691 Alpha virt. eigenvalues -- 4.04920 4.05236 4.06655 4.07232 4.08067 Alpha virt. eigenvalues -- 4.08855 4.09658 4.10861 4.11811 4.11894 Alpha virt. eigenvalues -- 4.12329 4.14664 4.15194 4.15730 4.17325 Alpha virt. eigenvalues -- 4.18969 4.19946 4.20835 4.21501 4.21627 Alpha virt. eigenvalues -- 4.22959 4.23521 4.23930 4.25563 4.26552 Alpha virt. eigenvalues -- 4.27840 4.28922 4.29967 4.32232 4.33864 Alpha virt. eigenvalues -- 4.34690 4.35702 4.36575 4.37449 4.38081 Alpha virt. eigenvalues -- 4.39797 4.40237 4.40685 4.42175 4.44484 Alpha virt. eigenvalues -- 4.45373 4.46790 4.48937 4.49487 4.49913 Alpha virt. eigenvalues -- 4.50572 4.51968 4.54315 4.55596 4.56070 Alpha virt. eigenvalues -- 4.57627 4.58198 4.60244 4.60668 4.61867 Alpha virt. eigenvalues -- 4.62273 4.64034 4.65604 4.66713 4.66847 Alpha virt. eigenvalues -- 4.68957 4.69298 4.70936 4.71649 4.73727 Alpha virt. eigenvalues -- 4.76203 4.76988 4.77718 4.79420 4.80597 Alpha virt. eigenvalues -- 4.81441 4.82741 4.85674 4.86481 4.87311 Alpha virt. eigenvalues -- 4.89031 4.90507 4.92650 4.93360 4.96787 Alpha virt. eigenvalues -- 4.97252 4.98381 4.98928 4.99942 5.00269 Alpha virt. eigenvalues -- 5.00676 5.01576 5.02928 5.04176 5.07044 Alpha virt. eigenvalues -- 5.08596 5.08947 5.09582 5.09819 5.10584 Alpha virt. eigenvalues -- 5.11616 5.12565 5.12792 5.13419 5.14981 Alpha virt. eigenvalues -- 5.16114 5.16823 5.18088 5.18792 5.19021 Alpha virt. eigenvalues -- 5.20242 5.21974 5.22636 5.23284 5.23564 Alpha virt. eigenvalues -- 5.24144 5.25060 5.26685 5.27446 5.27902 Alpha virt. eigenvalues -- 5.29483 5.29906 5.30088 5.30237 5.32348 Alpha virt. eigenvalues -- 5.34614 5.34915 5.37404 5.38786 5.39414 Alpha virt. eigenvalues -- 5.40799 5.41167 5.45688 5.46201 5.50294 Alpha virt. eigenvalues -- 5.51836 5.54393 5.57397 5.59044 5.59636 Alpha virt. eigenvalues -- 5.60583 5.61162 5.63302 5.66665 5.68173 Alpha virt. eigenvalues -- 5.70862 5.72999 5.74398 5.77905 5.79953 Alpha virt. eigenvalues -- 5.84712 5.87678 5.90545 5.94542 5.97362 Alpha virt. eigenvalues -- 5.98727 6.04756 6.10789 6.13529 6.21197 Alpha virt. eigenvalues -- 6.23159 6.23663 6.24736 6.25439 6.27712 Alpha virt. eigenvalues -- 6.30757 6.30903 6.33075 6.34494 6.36340 Alpha virt. eigenvalues -- 6.36741 6.37711 6.38529 6.39327 6.40817 Alpha virt. eigenvalues -- 6.42655 6.44137 6.45291 6.46022 6.48070 Alpha virt. eigenvalues -- 6.56356 6.58704 6.60362 6.61382 6.61867 Alpha virt. eigenvalues -- 6.63381 6.64661 6.65702 6.68358 6.70777 Alpha virt. eigenvalues -- 6.74639 6.76338 6.79109 6.81541 6.82334 Alpha virt. eigenvalues -- 6.83005 6.85694 6.87320 6.87426 6.88764 Alpha virt. eigenvalues -- 6.95195 6.96967 6.98291 7.01466 7.01934 Alpha virt. eigenvalues -- 7.09306 7.12523 7.13341 7.13628 7.18541 Alpha virt. eigenvalues -- 7.20702 7.23317 7.37416 7.44215 7.45752 Alpha virt. eigenvalues -- 7.77586 8.09932 8.16938 8.23917 8.27667 Alpha virt. eigenvalues -- 8.34326 8.43990 8.45726 8.53761 8.63550 Alpha virt. eigenvalues -- 8.67523 8.71046 8.72323 8.73660 8.77979 Alpha virt. eigenvalues -- 8.80128 8.86334 8.87582 8.88345 8.96545 Alpha virt. eigenvalues -- 8.97857 9.02898 9.04246 9.15015 9.33249 Alpha virt. eigenvalues -- 9.40467 9.44227 9.55528 9.57840 9.62575 Alpha virt. eigenvalues -- 10.31184 10.32073 10.38581 10.40050 10.42913 Alpha virt. eigenvalues -- 10.52762 10.55771 10.64396 10.67250 10.74542 Alpha virt. eigenvalues -- 11.30482 11.32556 14.41344 14.42496 14.51486 Alpha virt. eigenvalues -- 14.66828 14.73331 17.90602 18.00840 18.05942 Alpha virt. eigenvalues -- 18.08028 18.14391 18.16844 18.26245 18.34373 Alpha virt. eigenvalues -- 18.35600 18.39768 18.41938 18.47726 18.53985 Alpha virt. eigenvalues -- 18.55326 18.57041 18.58087 18.64502 18.64855 Alpha virt. eigenvalues -- 18.67108 18.70125 18.75536 18.81223 18.90117 Alpha virt. eigenvalues -- 18.99635 19.00140 19.01680 19.05372 19.08343 Alpha virt. eigenvalues -- 19.13854 19.19345 19.22702 19.28363 19.32117 Alpha virt. eigenvalues -- 25.56541 25.60833 26.26315 26.27512 26.41449 Alpha virt. eigenvalues -- 26.46094 28.17370 28.47992 28.51891 28.57330 Alpha virt. eigenvalues -- 28.61464 28.72868 28.87222 28.93244 28.97851 Alpha virt. eigenvalues -- 29.05180 29.62672 32.78306 32.79013 32.79847 Alpha virt. eigenvalues -- 32.82850 32.88211 32.89297 32.90267 32.91136 Alpha virt. eigenvalues -- 32.94383 33.08596 33.20119 33.24023 33.31389 Alpha virt. eigenvalues -- 33.32253 33.42537 40.97991 40.98953 55.78509 Alpha virt. eigenvalues -- 55.79737 55.80210 55.93681 55.96583 55.98775 Alpha virt. eigenvalues -- 56.01300 56.03876 56.04037 56.07604 56.14343 Alpha virt. eigenvalues -- 56.15667 56.23185 56.25338 56.28677 82.89306 Alpha virt. eigenvalues -- 82.95970 82.99202 82.99930 83.05495 83.06905 Alpha virt. eigenvalues -- 83.13164 83.19413 83.21358 83.22513 83.23295 Alpha virt. eigenvalues -- 83.28767 83.32497 83.33844 83.35241 83.35747 Alpha virt. eigenvalues -- 83.40524 83.41325 83.41777 83.43798 83.47121 Alpha virt. eigenvalues -- 83.51161 83.58735 83.63581 83.64104 83.64888 Alpha virt. eigenvalues -- 83.67847 83.69184 83.73031 83.77352 83.79266 Alpha virt. eigenvalues -- 83.82154 83.84327 92.90837 93.18307 93.21039 Alpha virt. eigenvalues -- 93.25698 93.31008 93.39316 93.51233 93.56020 Alpha virt. eigenvalues -- 93.60400 93.67699 94.16816 117.86349 117.89194 Alpha virt. eigenvalues -- 118.34721 118.35778 118.43560 118.46807 135.52754 Alpha virt. eigenvalues -- 135.53892 151.10588 151.11137 151.11496 151.13609 Alpha virt. eigenvalues -- 151.17052 151.17666 151.18648 151.20705 151.21089 Alpha virt. eigenvalues -- 151.32269 151.37669 151.40301 151.47438 151.48048 Alpha virt. eigenvalues -- 151.55811 185.96812 185.97864 186.02827 186.08843 Alpha virt. eigenvalues -- 186.13466 234.94996 234.96223 234.99913 235.02237 Alpha virt. eigenvalues -- 235.04919 235.10732 235.12403 235.19261 235.21112 Alpha virt. eigenvalues -- 235.23870 305.03678 305.28908 305.30821 305.35060 Alpha virt. eigenvalues -- 305.40909 305.47572 305.57823 305.62055 305.65814 Alpha virt. eigenvalues -- 305.73160 306.16470 445.37918 445.39014 612.05664 Alpha virt. eigenvalues -- 612.06662 612.11166 612.16064 612.20312 793.63488 Alpha virt. eigenvalues -- 793.64740 793.68172 793.70296 793.72642 793.77947 Alpha virt. eigenvalues -- 793.79667 793.86042 793.87686 793.902781083.42990 Alpha virt. eigenvalues -- 1083.659471083.674361083.713231083.770341083.82711 Alpha virt. eigenvalues -- 1083.917871083.956161083.988171084.058261084.44532 Alpha virt. eigenvalues -- 1580.462891580.472812170.919602170.928902170.97201 Alpha virt. eigenvalues -- 2171.012702171.051412519.269952519.282512519.31448 Alpha virt. eigenvalues -- 2519.334402519.355002519.403282519.421382519.48069 Alpha virt. eigenvalues -- 2519.495302519.520064507.145594507.348964507.36132 Alpha virt. eigenvalues -- 4507.396664507.449854507.498404507.577744507.61155 Alpha virt. eigenvalues -- 4507.638984507.704914508.043246566.026736566.03539 Alpha virt. eigenvalues -- 8192.062888192.074818192.105248192.123238192.14299 Alpha virt. eigenvalues -- 8192.185908192.204918192.260188192.273268192.29737 Alpha virt. eigenvalues -- 9010.769769010.778329010.820269010.852069010.88656 Alpha virt. eigenvalues -- ************************************************** Alpha virt. eigenvalues -- ************************************************** Alpha virt. eigenvalues -- ************************************************** Alpha virt. eigenvalues -- ************************************************** Alpha virt. eigenvalues -- ************************************************** Alpha virt. eigenvalues -- ************************************************** Alpha virt. eigenvalues -- ************************************************** Alpha virt. eigenvalues -- ************************************************** Alpha virt. eigenvalues -- ************************************************** Alpha virt. eigenvalues -- ************************************************** Alpha virt. eigenvalues -- **************************************** Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.334531 0.291078 0.045633 0.410448 -0.025188 -0.010481 2 C 0.291078 4.956215 0.155790 -0.016217 0.436918 -0.029926 3 C 0.045633 0.155790 5.698387 -0.025789 -0.059738 0.398791 4 H 0.410448 -0.016217 -0.025789 0.540642 0.002615 -0.006036 5 H -0.025188 0.436918 -0.059738 0.002615 0.581700 0.004278 6 H -0.010481 -0.029926 0.398791 -0.006036 0.004278 0.553928 7 C 0.027060 -0.014207 0.185944 0.000414 0.002380 -0.012021 8 H 0.019119 0.011996 -0.175832 -0.000243 0.002584 0.002031 9 O 0.021981 -0.005347 -0.171803 -0.000316 0.023928 0.006295 10 C -0.038362 0.355327 -0.024080 -0.003215 -0.040957 -0.005730 11 H 0.009913 -0.040627 -0.003573 0.000068 -0.001735 0.001386 12 H -0.003558 -0.041877 0.007779 0.000471 -0.002091 -0.000063 13 H -0.009703 -0.023902 -0.006170 0.003123 0.006179 0.002689 14 C 0.275947 -0.037756 0.055948 -0.023428 -0.007324 -0.000047 15 C -0.167800 0.008048 0.015328 0.000786 -0.001413 -0.000427 16 C -0.060285 -0.020350 -0.011867 0.003663 0.001776 0.000013 17 C 0.012645 -0.000883 0.004573 -0.002265 0.000043 -0.000096 18 C 0.015638 -0.000044 0.001044 -0.001219 0.000533 -0.000011 19 H -0.014617 0.001006 0.005981 0.000675 -0.003529 -0.000146 20 C -0.007319 -0.000389 -0.000174 0.000711 -0.000192 0.000017 21 H -0.000043 0.000032 0.000026 -0.000030 0.000001 -0.000001 22 H -0.000533 0.000020 0.000058 0.000009 0.000085 -0.000000 23 N -0.013439 0.002122 -0.003926 0.006005 -0.000001 0.000144 24 O -0.001557 -0.000131 -0.000034 -0.000236 -0.000002 -0.000000 25 O 0.015064 0.005189 -0.021498 0.000247 -0.000148 0.002552 26 N -0.000016 -0.000001 0.000002 -0.000000 0.000001 0.000000 27 O -0.000001 -0.000001 0.000001 -0.000000 0.000000 0.000000 28 O 0.000002 -0.000001 0.000001 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.027060 0.019119 0.021981 -0.038362 0.009913 -0.003558 2 C -0.014207 0.011996 -0.005347 0.355327 -0.040627 -0.041877 3 C 0.185944 -0.175832 -0.171803 -0.024080 -0.003573 0.007779 4 H 0.000414 -0.000243 -0.000316 -0.003215 0.000068 0.000471 5 H 0.002380 0.002584 0.023928 -0.040957 -0.001735 -0.002091 6 H -0.012021 0.002031 0.006295 -0.005730 0.001386 -0.000063 7 C 4.543415 0.478777 0.689278 -0.000108 0.000558 -0.000127 8 H 0.478777 0.624326 -0.047369 -0.000555 -0.000057 0.000027 9 O 0.689278 -0.047369 7.806040 -0.000687 0.000063 0.000024 10 C -0.000108 -0.000555 -0.000687 4.744442 0.408988 0.413085 11 H 0.000558 -0.000057 0.000063 0.408988 0.579297 -0.024646 12 H -0.000127 0.000027 0.000024 0.413085 -0.024646 0.580303 13 H -0.000663 -0.000029 -0.000030 0.407844 -0.024802 -0.025235 14 C -0.024159 -0.005266 -0.011874 0.007337 -0.000765 -0.000114 15 C -0.002409 -0.001876 0.005535 -0.000797 0.000061 0.000057 16 C -0.000280 0.001054 0.003222 0.000930 -0.000110 0.000333 17 C -0.000812 -0.000092 -0.000938 0.000086 -0.000002 -0.000014 18 C 0.000354 -0.000006 0.002417 -0.000044 -0.000003 -0.000017 19 H -0.001531 -0.000187 -0.004912 0.000522 -0.000001 0.000060 20 C -0.000120 -0.000003 -0.001326 -0.000016 -0.000000 0.000005 21 H -0.000015 -0.000001 -0.000004 0.000000 0.000000 -0.000000 22 H -0.000006 -0.000000 0.000038 -0.000000 -0.000000 -0.000001 23 N -0.000435 -0.000010 -0.000086 -0.000107 0.000001 0.000000 24 O 0.000134 -0.000001 -0.000000 0.000001 0.000000 0.000000 25 O 0.010198 0.000126 -0.000085 -0.000338 0.000006 0.000003 26 N -0.000001 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 27 O -0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.000000 28 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.009703 0.275947 -0.167800 -0.060285 0.012645 0.015638 2 C -0.023902 -0.037756 0.008048 -0.020350 -0.000883 -0.000044 3 C -0.006170 0.055948 0.015328 -0.011867 0.004573 0.001044 4 H 0.003123 -0.023428 0.000786 0.003663 -0.002265 -0.001219 5 H 0.006179 -0.007324 -0.001413 0.001776 0.000043 0.000533 6 H 0.002689 -0.000047 -0.000427 0.000013 -0.000096 -0.000011 7 C -0.000663 -0.024159 -0.002409 -0.000280 -0.000812 0.000354 8 H -0.000029 -0.005266 -0.001876 0.001054 -0.000092 -0.000006 9 O -0.000030 -0.011874 0.005535 0.003222 -0.000938 0.002417 10 C 0.407844 0.007337 -0.000797 0.000930 0.000086 -0.000044 11 H -0.024802 -0.000765 0.000061 -0.000110 -0.000002 -0.000003 12 H -0.025235 -0.000114 0.000057 0.000333 -0.000014 -0.000017 13 H 0.590744 0.001648 -0.000042 -0.000033 0.000005 0.000004 14 C 0.001648 5.103402 0.286465 0.359672 0.079555 0.068612 15 C -0.000042 0.286465 5.510455 0.074739 0.185621 -0.144766 16 C -0.000033 0.359672 0.074739 5.049457 -0.178830 0.312417 17 C 0.000005 0.079555 0.185621 -0.178830 5.298440 0.024517 18 C 0.000004 0.068612 -0.144766 0.312417 0.024517 5.148191 19 H -0.000004 -0.049745 0.010588 0.443474 0.000590 -0.047836 20 C -0.000001 -0.128340 0.093163 0.085607 0.197210 0.245089 21 H 0.000000 0.015494 -0.048543 -0.004582 0.413692 0.010304 22 H 0.000000 0.011984 -0.002076 -0.035175 0.009644 0.426587 23 N 0.000004 -0.052658 0.298488 0.005830 -0.041642 0.000433 24 O -0.000001 -0.000501 -0.106571 -0.002088 0.030703 0.001430 25 O -0.000036 -0.035364 -0.058429 0.000514 0.011359 -0.000177 26 N 0.000000 -0.002827 0.011587 0.009976 -0.063007 -0.067949 27 O -0.000000 0.001775 -0.004373 -0.005882 0.023193 0.045379 28 O -0.000000 0.001781 -0.009474 -0.003835 0.028702 0.028805 19 20 21 22 23 24 1 C -0.014617 -0.007319 -0.000043 -0.000533 -0.013439 -0.001557 2 C 0.001006 -0.000389 0.000032 0.000020 0.002122 -0.000131 3 C 0.005981 -0.000174 0.000026 0.000058 -0.003926 -0.000034 4 H 0.000675 0.000711 -0.000030 0.000009 0.006005 -0.000236 5 H -0.003529 -0.000192 0.000001 0.000085 -0.000001 -0.000002 6 H -0.000146 0.000017 -0.000001 -0.000000 0.000144 -0.000000 7 C -0.001531 -0.000120 -0.000015 -0.000006 -0.000435 0.000134 8 H -0.000187 -0.000003 -0.000001 -0.000000 -0.000010 -0.000001 9 O -0.004912 -0.001326 -0.000004 0.000038 -0.000086 -0.000000 10 C 0.000522 -0.000016 0.000000 -0.000000 -0.000107 0.000001 11 H -0.000001 -0.000000 0.000000 -0.000000 0.000001 0.000000 12 H 0.000060 0.000005 -0.000000 -0.000001 0.000000 0.000000 13 H -0.000004 -0.000001 0.000000 0.000000 0.000004 -0.000001 14 C -0.049745 -0.128340 0.015494 0.011984 -0.052658 -0.000501 15 C 0.010588 0.093163 -0.048543 -0.002076 0.298488 -0.106571 16 C 0.443474 0.085607 -0.004582 -0.035175 0.005830 -0.002088 17 C 0.000590 0.197210 0.413692 0.009644 -0.041642 0.030703 18 C -0.047836 0.245089 0.010304 0.426587 0.000433 0.001430 19 H 0.549812 0.015394 0.000032 -0.006700 -0.000198 0.000017 20 C 0.015394 5.329631 -0.038079 -0.051572 0.013017 -0.009074 21 H 0.000032 -0.038079 0.491964 -0.000144 -0.007547 0.024536 22 H -0.006700 -0.051572 -0.000144 0.506602 0.000026 0.000007 23 N -0.000198 0.013017 -0.007547 0.000026 5.660730 0.394185 24 O 0.000017 -0.009074 0.024536 0.000007 0.394185 8.088587 25 O 0.000052 -0.003137 0.000879 -0.000000 0.388317 -0.112111 26 N -0.000193 0.423647 -0.011563 -0.010776 -0.000118 0.000058 27 O -0.000150 -0.153124 0.001467 0.029800 0.000003 0.000000 28 O 0.000003 -0.139882 0.030763 0.001298 0.000020 -0.000028 25 26 27 28 1 C 0.015064 -0.000016 -0.000001 0.000002 2 C 0.005189 -0.000001 -0.000001 -0.000001 3 C -0.021498 0.000002 0.000001 0.000001 4 H 0.000247 -0.000000 -0.000000 -0.000000 5 H -0.000148 0.000001 0.000000 0.000000 6 H 0.002552 0.000000 0.000000 0.000000 7 C 0.010198 -0.000001 -0.000001 -0.000000 8 H 0.000126 -0.000000 -0.000000 -0.000000 9 O -0.000085 -0.000001 0.000000 0.000000 10 C -0.000338 -0.000000 -0.000000 -0.000000 11 H 0.000006 0.000000 -0.000000 -0.000000 12 H 0.000003 -0.000000 0.000000 0.000000 13 H -0.000036 0.000000 -0.000000 -0.000000 14 C -0.035364 -0.002827 0.001775 0.001781 15 C -0.058429 0.011587 -0.004373 -0.009474 16 C 0.000514 0.009976 -0.005882 -0.003835 17 C 0.011359 -0.063007 0.023193 0.028702 18 C -0.000177 -0.067949 0.045379 0.028805 19 H 0.000052 -0.000193 -0.000150 0.000003 20 C -0.003137 0.423647 -0.153124 -0.139882 21 H 0.000879 -0.011563 0.001467 0.030763 22 H -0.000000 -0.010776 0.029800 0.001298 23 N 0.388317 -0.000118 0.000003 0.000020 24 O -0.112111 0.000058 0.000000 -0.000028 25 O 8.101695 0.000008 -0.000000 -0.000001 26 N 0.000008 5.540414 0.410961 0.411814 27 O -0.000000 0.410961 8.086644 -0.125145 28 O -0.000001 0.411814 -0.125145 8.086306 Mulliken charges: 1 1 C -0.126156 2 C 0.007920 3 C -0.070803 4 H 0.109117 5 H 0.079295 6 H 0.092862 7 C 0.118381 8 H 0.091489 9 O -0.314043 10 C -0.223565 11 H 0.095980 12 H 0.095595 13 H 0.078410 14 C 0.110548 15 C 0.048073 16 C -0.029362 17 C -0.031996 18 C -0.069678 19 H 0.101542 20 C 0.129257 21 H 0.121361 22 H 0.120826 23 N 0.350844 24 O -0.307321 25 O -0.304883 26 N 0.347985 27 O -0.310547 28 O -0.311130 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017039 2 C 0.087215 3 C 0.022059 7 C 0.209870 9 O -0.314043 10 C 0.046419 14 C 0.110548 15 C 0.048073 16 C 0.072180 17 C 0.089365 18 C 0.051149 20 C 0.129257 23 N 0.350844 24 O -0.307321 25 O -0.304883 26 N 0.347985 27 O -0.310547 28 O -0.311130 Electronic spatial extent (au): = 4730.4330 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.6762 Y= -2.1994 Z= -2.8334 Tot= 7.5787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.2264 YY= -114.9145 ZZ= -103.8095 XY= -3.4872 XZ= -2.6897 YZ= 6.8097 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5763 YY= -4.2644 ZZ= 6.8407 XY= -3.4872 XZ= -2.6897 YZ= 6.8097 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 161.5444 YYY= -41.9868 ZZZ= -1.3466 XYY= 1.3583 XXY= 20.1539 XXZ= -4.0027 XZZ= -4.9652 YZZ= 16.6700 YYZ= -6.3191 XYZ= 5.1921 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4511.5809 YYYY= -1532.7978 ZZZZ= -605.8168 XXXY= -91.7095 XXXZ= 44.0514 YYYX= -8.1751 YYYZ= 25.2568 ZZZX= 6.6381 ZZZY= 20.4478 XXYY= -961.3423 XXZZ= -726.3752 YYZZ= -342.4012 XXYZ= 8.4868 YYXZ= -25.9678 ZZXY= 28.3703 N-N= 1.313644982413D+03 E-N=-4.756205368727D+03 KE= 9.071383506920D+02 1\1\GINC-AX4\SP\RB3LYP\Gen\C11H10N2O5\ROOT\25-Aug-2018\0\\# nmr(spinsp in,mixed) b3lyp scrf=(cpcm,solvent=chloroform) def2tzvpp empiricaldisp ersion=gd3bj integral=(acc2e=14,grid=ultrafine) scf=conver=10\\4a\\0,1 \C,0,1.960647,0.019265,-0.628975\C,0,2.937409,-1.095469,-0.566752\C,0, 2.971915,-0.053373,0.532624\H,0,2.20861,0.822366,-1.310529\H,0,2.55094 ,-2.045385,-0.221218\H,0,3.747522,0.69835,0.499141\C,0,2.489164,-0.395 502,1.879489\H,0,2.892501,0.232111,2.693402\O,0,1.702204,-1.285758,2.1 26437\C,0,4.069837,-1.177873,-1.555863\H,0,4.909986,-1.733066,-1.13798 5\H,0,3.747206,-1.684828,-2.466303\H,0,4.423675,-0.183865,-1.831425\C, 0,0.501143,-0.147605,-0.413936\C,0,-0.369242,0.933171,-0.199171\C,0,-0 .091388,-1.410336,-0.500682\C,0,-1.739292,0.782244,-0.072306\C,0,-1.45 3275,-1.598646,-0.356585\H,0,0.534491,-2.26674,-0.691774\C,0,-2.262378 ,-0.493346,-0.138806\H,0,-2.375593,1.636924,0.082212\H,0,-1.888786,-2. 58303,-0.417195\N,0,0.127339,2.31618,-0.093757\O,0,-0.614254,3.20973,- 0.472534\O,0,1.238547,2.496536,0.378858\N,0,-3.710765,-0.674067,0.0159 2\O,0,-4.152347,-1.810617,-0.062043\O,0,-4.393377,0.319756,0.213322\\V ersion=ES64L-G16RevA.03\State=1-A\HF=-911.0517427\RMSD=8.461e-11\Dipol e=2.6266241,-0.8653019,-1.1147377\Quadrupole=-1.9154097,-3.1704512,5.0 858609,-2.5926425,-1.9997324,5.0628641\PG=C01 [X(C11H10N2O5)]\\@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 3 days 6 hours 45 minutes 25.0 seconds. Elapsed time: 0 days 1 hours 14 minutes 12.9 seconds. File lengths (MBytes): RWF= 1363 Int= 0 D2E= 0 Chk= 76 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 25 20:19:53 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas NMR=Read FC IOp(3/6=22) ---------------------------------------------------------------------- 1/29=7,38=1,40=1,172=1/1; 2/12=2,40=1/2; 3/5=7,6=22,11=2,14=-4,25=1,27=14,30=1,67=1,70=2,74=-5,75=-5,82=7,116=1,124=41/1,2,3,8; 4/5=101/1; 5/5=2,6=10,38=6,87=14/2; 8/6=1,10=90,11=11,87=14/1; 10/13=100,45=16,47=4,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 99/9=1/99; Structure from the checkpoint file: "chk.chk" -- 4a -- Charge = 0 Multiplicity = 1 Z-Matrix found in chk file. C,0,1.960647,0.019265,-0.628975 C,0,2.937409,-1.095469,-0.566752 C,0,2.971915,-0.053373,0.532624 H,0,2.20861,0.822366,-1.310529 H,0,2.55094,-2.045385,-0.221218 H,0,3.747522,0.69835,0.499141 C,0,2.489164,-0.395502,1.879489 H,0,2.892501,0.232111,2.693402 O,0,1.702204,-1.285758,2.126437 C,0,4.069837,-1.177873,-1.555863 H,0,4.909986,-1.733066,-1.137985 H,0,3.747206,-1.684828,-2.466303 H,0,4.423675,-0.183865,-1.831425 C,0,0.501143,-0.147605,-0.413936 C,0,-0.369242,0.933171,-0.199171 C,0,-0.091388,-1.410336,-0.500682 C,0,-1.739292,0.782244,-0.072306 C,0,-1.453275,-1.598646,-0.356585 H,0,0.534491,-2.26674,-0.691774 C,0,-2.262378,-0.493346,-0.138806 H,0,-2.375593,1.636924,0.082212 H,0,-1.888786,-2.58303,-0.417195 N,0,0.127339,2.31618,-0.093757 O,0,-0.614254,3.20973,-0.472534 O,0,1.238547,2.496536,0.378858 N,0,-3.710765,-0.674067,0.01592 O,0,-4.152347,-1.810617,-0.062043 O,0,-4.393377,0.319756,0.213322 Recover connectivity data from disk. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.960647 0.019265 -0.628975 2 6 0 2.937409 -1.095469 -0.566752 3 6 0 2.971915 -0.053373 0.532624 4 1 0 2.208610 0.822366 -1.310529 5 1 0 2.550940 -2.045385 -0.221218 6 1 0 3.747522 0.698350 0.499141 7 6 0 2.489164 -0.395502 1.879489 8 1 0 2.892501 0.232111 2.693402 9 8 0 1.702204 -1.285758 2.126437 10 6 0 4.069837 -1.177873 -1.555863 11 1 0 4.909986 -1.733066 -1.137985 12 1 0 3.747206 -1.684828 -2.466303 13 1 0 4.423675 -0.183865 -1.831425 14 6 0 0.501143 -0.147605 -0.413936 15 6 0 -0.369242 0.933171 -0.199171 16 6 0 -0.091388 -1.410336 -0.500682 17 6 0 -1.739292 0.782244 -0.072306 18 6 0 -1.453275 -1.598646 -0.356585 19 1 0 0.534491 -2.266740 -0.691774 20 6 0 -2.262378 -0.493346 -0.138806 21 1 0 -2.375593 1.636924 0.082212 22 1 0 -1.888786 -2.583030 -0.417195 23 7 0 0.127339 2.316180 -0.093757 24 8 0 -0.614254 3.209730 -0.472534 25 8 0 1.238547 2.496536 0.378858 26 7 0 -3.710765 -0.674067 0.015920 27 8 0 -4.152347 -1.810617 -0.062043 28 8 0 -4.393377 0.319756 0.213322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483431 0.000000 3 C 1.541834 1.515184 0.000000 4 H 1.082115 2.182302 2.178707 0.000000 5 H 2.185747 1.082170 2.171085 3.086711 0.000000 6 H 2.219623 2.238347 1.080636 2.378768 3.078767 7 C 2.596874 2.583597 1.471104 3.426095 2.671872 8 H 3.457144 3.520382 2.181002 4.104579 3.714655 9 O 3.059767 2.969042 2.381424 4.063664 2.609381 10 C 2.596333 1.505830 2.613754 2.743230 2.200205 11 H 3.468192 2.150325 3.060788 3.722558 2.550118 12 H 3.077580 2.147419 3.500898 3.160556 2.569331 13 H 2.748391 2.153928 2.777294 2.488041 3.092759 14 C 1.484668 2.618624 2.647559 2.158742 2.800067 15 C 2.539358 3.896721 3.559793 2.809398 4.171300 16 C 2.504210 3.045836 3.506123 3.306176 2.731901 17 C 3.818582 5.063775 4.822828 4.137721 5.140404 18 C 3.787703 4.424417 4.770835 4.492295 4.031332 19 H 2.695122 2.676102 3.512717 3.567647 2.082423 20 C 4.282170 5.251997 5.295490 4.805597 5.058028 21 H 4.682476 6.009585 5.626350 4.859851 6.158100 22 H 4.651336 5.052461 5.561271 5.402168 4.476454 23 N 2.987188 4.445173 3.754830 2.836142 4.991326 24 O 4.102884 5.581928 4.951645 3.790818 6.139857 25 O 2.770203 4.084460 3.087109 2.568637 4.765660 26 N 5.749914 6.686950 6.731304 6.248022 6.414491 27 O 6.406136 7.143585 7.361837 6.996649 6.709285 28 O 6.416649 7.506784 7.381647 6.794187 7.348895 6 7 8 9 10 6 H 0.000000 7 C 2.164564 0.000000 8 H 2.400671 1.104098 0.000000 9 O 3.281479 1.213608 2.010518 0.000000 10 C 2.801275 3.861641 4.629301 4.379116 0.000000 11 H 3.153298 4.093239 4.755175 4.598522 1.090281 12 H 3.804392 4.704353 5.570254 5.043268 1.090869 13 H 2.582058 4.190227 4.794955 4.928006 1.090499 14 C 3.476827 3.045239 3.939331 3.031738 3.886004 15 C 4.182168 3.775802 4.415590 3.824001 5.099269 16 C 4.492598 3.654360 4.669411 3.183433 4.299214 17 C 5.517129 4.803793 5.422665 4.577663 6.307851 18 C 5.749500 4.689393 5.616036 4.027449 5.667458 19 H 4.531402 3.732783 4.823265 3.204402 3.798809 20 C 6.160034 5.163355 5.926252 4.634345 6.524843 21 H 6.208646 5.570172 6.045215 5.417504 7.221492 22 H 6.585977 5.406152 6.360938 4.587830 6.227055 23 N 4.009318 4.101845 4.444966 4.514800 5.467125 24 O 5.126039 5.306686 5.584505 5.685951 6.508869 25 O 3.089158 3.489960 3.635973 4.192226 5.025995 26 N 7.598886 6.479939 7.182840 5.841976 7.953747 27 O 8.307694 7.062702 7.835502 6.272216 8.380702 28 O 8.154708 7.117379 7.696915 6.587396 8.774902 11 12 13 14 15 11 H 0.000000 12 H 1.766016 0.000000 13 H 1.765611 1.764531 0.000000 14 C 4.740868 4.136688 4.170953 0.000000 15 C 5.988359 5.379494 5.184986 1.404198 0.000000 16 C 5.052133 4.321321 4.864247 1.397536 2.379104 17 C 7.188557 6.474514 6.481514 2.449669 1.384164 18 C 6.412468 5.612784 6.222162 2.434863 2.758624 19 H 4.430448 3.716061 4.556635 2.137531 3.361372 20 C 7.346977 6.553775 6.903915 2.798621 2.371193 21 H 8.119444 7.417387 7.294335 3.421449 2.144735 22 H 6.889505 6.063829 6.899507 3.412194 3.836694 23 N 6.352993 5.894105 5.265759 2.512465 1.473234 24 O 7.442532 6.852310 6.224452 3.538254 2.305966 25 O 5.802569 5.645539 4.713273 2.857231 2.315861 26 N 8.761868 7.924923 8.355962 4.266393 3.714196 27 O 9.126311 8.258282 8.906469 4.954231 4.675367 28 O 9.622509 8.801582 9.065044 4.956632 4.091466 16 17 18 19 20 16 C 0.000000 17 C 2.776058 0.000000 18 C 1.382375 2.414800 0.000000 19 H 1.077807 3.853587 2.123656 0.000000 20 C 2.384329 1.380279 1.386998 3.357555 0.000000 21 H 3.852681 1.076677 3.392952 4.930135 2.144695 22 H 2.147748 3.386202 1.078126 2.459208 2.140993 23 N 3.755043 2.416140 4.230045 4.639672 3.688660 24 O 4.649644 2.705288 4.882405 5.599947 4.066996 25 O 4.219712 3.465526 4.955532 4.932621 4.632909 26 N 3.729458 2.452617 2.467766 4.589078 1.467796 27 O 4.104146 3.542015 2.723358 4.750901 2.305012 28 O 4.691495 2.709178 3.556580 5.638532 2.307875 21 22 23 24 25 21 H 0.000000 22 H 4.277195 0.000000 23 N 2.599427 5.307695 0.000000 24 O 2.425650 5.931573 1.221419 0.000000 25 O 3.726787 6.017965 1.220933 2.160182 0.000000 26 N 2.669786 2.674198 4.866688 4.991077 5.888984 27 O 3.881134 2.417946 5.945349 6.155525 6.914311 28 O 2.413208 3.885446 4.951452 4.806674 6.040227 26 27 28 26 N 0.000000 27 O 1.221810 0.000000 28 O 1.221725 2.161576 0.000000 Stoichiometry C11H10N2O5 Framework group C1[X(C11H10N2O5)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.960647 0.019265 -0.628975 2 6 0 2.937409 -1.095469 -0.566752 3 6 0 2.971915 -0.053373 0.532624 4 1 0 2.208610 0.822366 -1.310529 5 1 0 2.550940 -2.045385 -0.221218 6 1 0 3.747522 0.698350 0.499141 7 6 0 2.489164 -0.395502 1.879489 8 1 0 2.892501 0.232111 2.693402 9 8 0 1.702204 -1.285758 2.126437 10 6 0 4.069837 -1.177873 -1.555863 11 1 0 4.909986 -1.733066 -1.137985 12 1 0 3.747206 -1.684828 -2.466303 13 1 0 4.423675 -0.183865 -1.831425 14 6 0 0.501143 -0.147605 -0.413936 15 6 0 -0.369242 0.933171 -0.199171 16 6 0 -0.091388 -1.410336 -0.500682 17 6 0 -1.739292 0.782244 -0.072306 18 6 0 -1.453275 -1.598646 -0.356585 19 1 0 0.534491 -2.266740 -0.691774 20 6 0 -2.262378 -0.493346 -0.138806 21 1 0 -2.375593 1.636924 0.082212 22 1 0 -1.888786 -2.583030 -0.417195 23 7 0 0.127339 2.316180 -0.093757 24 8 0 -0.614254 3.209730 -0.472534 25 8 0 1.238547 2.496536 0.378858 26 7 0 -3.710765 -0.674067 0.015920 27 8 0 -4.152347 -1.810617 -0.062043 28 8 0 -4.393377 0.319756 0.213322 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6730153 0.2804840 0.2326411 Basis read from chk: "chk.chk" (5D, 7F) Pseudo-potential data read from chk file. There are 798 symmetry adapted cartesian basis functions of A symmetry. There are 698 symmetry adapted basis functions of A symmetry. 698 basis functions, 1088 primitive gaussians, 798 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1313.7042436154 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1313.6449824134 Hartrees. 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 : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 29579 LenP2D= 63366. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 698 RedAO= T EigKep= 5.54D-06 NBF= 698 NBsUse= 698 1.00D-06 EigRej= -1.00D+00 NBFU= 698 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 16036032. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2311. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2292 314. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2311. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 2298 290. Error on total polarization charges = 0.01059 SCF Done: E(RB3LYP) = -911.019384288 A.U. after 14 cycles NFock= 14 Conv=0.89D-10 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 698 NBasis= 698 NAE= 65 NBE= 65 NFC= 0 NFV= 0 NROrb= 698 NOA= 65 NOB= 65 NVA= 633 NVB= 633 **** Warning!!: The largest alpha MO coefficient is 0.70779842D+02 IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Differentiating once with respect to nuclear magnetic moments. Differentiating once with respect to Fermi-contact and electric field gradient. Electric field/nuclear overlap derivatives assumed to be zero. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 33411 NPrTT= 97446 LenC2= 33412 LenP2D= 97446. LDataN: DoStor=T MaxTD1= 7 Len= 274 FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 87. 87 vectors produced by pass 0 Test12= 4.73D-14 1.15D-09 XBig12= 1.08D+02 4.17D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.73D-14 1.15D-09 XBig12= 5.45D-01 2.29D-01. 87 vectors produced by pass 2 Test12= 4.73D-14 1.15D-09 XBig12= 9.09D-04 6.10D-03. 87 vectors produced by pass 3 Test12= 4.73D-14 1.15D-09 XBig12= 7.87D-07 1.27D-04. 87 vectors produced by pass 4 Test12= 4.73D-14 1.15D-09 XBig12= 9.06D-10 3.73D-06. 64 vectors produced by pass 5 Test12= 4.73D-14 1.15D-09 XBig12= 9.33D-13 1.14D-07. 10 vectors produced by pass 6 Test12= 4.73D-14 1.15D-09 XBig12= 8.53D-16 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 509 with 87 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 139.3028 Anisotropy = 46.8790 XX= 141.2408 YX= 10.7660 ZX= -16.4094 XY= 7.3478 YY= 129.5504 ZY= 1.0587 XZ= -34.8967 YZ= 2.4948 ZZ= 147.1172 Eigenvalues: 114.1539 133.1990 170.5555 2 C Isotropic = 152.7829 Anisotropy = 32.0427 XX= 160.5516 YX= 8.2286 ZX= -5.8687 XY= 16.3851 YY= 133.0685 ZY= -7.8297 XZ= -9.9455 YZ= -1.8676 ZZ= 164.7286 Eigenvalues: 128.2781 155.9258 174.1447 3 C Isotropic = 136.1998 Anisotropy = 55.5018 XX= 137.5066 YX= -4.9559 ZX= -43.8817 XY= -5.1490 YY= 126.6534 ZY= -15.1189 XZ= -18.4981 YZ= -10.3376 ZZ= 144.4392 Eigenvalues: 103.0742 132.3241 173.2010 4 H Isotropic = 29.0443 Anisotropy = 8.9047 XX= 28.5167 YX= 0.7828 ZX= -2.3461 XY= -0.9345 YY= 30.6329 ZY= -4.4154 XZ= -1.7045 YZ= -6.1505 ZZ= 27.9834 Eigenvalues: 23.3284 28.8238 34.9808 5 H Isotropic = 28.9838 Anisotropy = 9.4233 XX= 29.1566 YX= 4.0249 ZX= -3.7682 XY= 1.0492 YY= 32.9932 ZY= -0.3530 XZ= -2.0772 YZ= -3.8692 ZZ= 24.8017 Eigenvalues: 23.2672 28.4183 35.2661 6 H Isotropic = 28.8843 Anisotropy = 9.4255 XX= 30.4997 YX= 5.2231 ZX= 4.1417 XY= 3.3053 YY= 29.1971 ZY= 3.6595 XZ= -0.3963 YZ= 0.7898 ZZ= 26.9560 Eigenvalues: 25.2537 26.2312 35.1679 7 C Isotropic = -25.4395 Anisotropy = 186.4811 XX= 18.8938 YX= -96.0844 ZX= -6.9878 XY= -86.8765 YY= -10.7022 ZY= -31.8428 XZ= 1.1933 YZ= -35.0776 ZZ= -84.5102 Eigenvalues: -114.8195 -60.3803 98.8812 8 H Isotropic = 21.3889 Anisotropy = 6.0399 XX= 19.4702 YX= -0.4451 ZX= -0.3923 XY= -0.1061 YY= 19.2997 ZY= 1.0151 XZ= 0.8145 YZ= -0.4746 ZZ= 25.3969 Eigenvalues: 19.0778 19.6734 25.4155 9 O Isotropic = -290.6441 Anisotropy = 1001.5227 XX= -125.9038 YX= -573.2410 ZX= 130.2232 XY= -615.3147 YY= -350.4309 ZY= 49.3883 XZ= 162.2228 YZ= 24.5183 ZZ= -395.5976 Eigenvalues: -874.3413 -374.6287 377.0377 10 C Isotropic = 164.9267 Anisotropy = 34.5125 XX= 171.0299 YX= -3.8360 ZX= -19.1206 XY= -0.7159 YY= 158.5605 ZY= 1.9995 XZ= -19.0118 YZ= 4.8834 ZZ= 165.1898 Eigenvalues: 148.6868 158.1583 187.9351 11 H Isotropic = 29.9925 Anisotropy = 10.7634 XX= 34.8445 YX= -5.1527 ZX= 0.1036 XY= -3.9029 YY= 28.2592 ZY= -0.4386 XZ= -1.1624 YZ= 0.2448 ZZ= 26.8737 Eigenvalues: 25.8478 26.9615 37.1681 12 H Isotropic = 30.0104 Anisotropy = 10.4541 XX= 28.0165 YX= -0.6784 ZX= -2.0070 XY= 0.3695 YY= 27.7751 ZY= 3.9880 XZ= -1.4259 YZ= 5.3740 ZZ= 34.2397 Eigenvalues: 25.1537 27.8978 36.9798 13 H Isotropic = 31.0235 Anisotropy = 9.3477 XX= 31.7359 YX= 2.9679 ZX= -4.0583 XY= 2.6889 YY= 31.8266 ZY= -1.7732 XZ= -4.6252 YZ= -2.0807 ZZ= 29.5080 Eigenvalues: 26.1294 29.6858 37.2553 14 C Isotropic = 33.0881 Anisotropy = 199.7380 XX= -40.6664 YX= 7.9978 ZX= 29.0047 XY= -14.8799 YY= -21.6348 ZY= -21.4819 XZ= 20.0136 YZ= -14.2520 ZZ= 161.5656 Eigenvalues: -43.6766 -23.3058 166.2468 15 C Isotropic = 25.9280 Anisotropy = 106.4140 XX= 19.1177 YX= -26.6136 ZX= 6.7369 XY= -21.8675 YY= -32.6260 ZY= -12.6672 XZ= 23.6124 YZ= -13.5979 ZZ= 91.2922 Eigenvalues: -42.5495 23.4628 96.8706 16 C Isotropic = 43.7047 Anisotropy = 180.7907 XX= -0.6411 YX= 33.3756 ZX= 27.3377 XY= 36.8440 YY= -24.6553 ZY= -27.9086 XZ= 26.5271 YZ= -33.3918 ZZ= 156.4106 Eigenvalues: -57.4675 24.3498 164.2319 17 C Isotropic = 55.3009 Anisotropy = 175.0715 XX= 5.3730 YX= 20.6560 ZX= 21.4239 XY= 14.0509 YY= -7.2563 ZY= -21.3329 XZ= 19.5627 YZ= -17.7657 ZZ= 167.7860 Eigenvalues: -23.4564 17.3438 172.0153 18 C Isotropic = 49.6681 Anisotropy = 188.9914 XX= 11.6536 YX= -37.2184 ZX= 15.5031 XY= -11.8513 YY= -33.6246 ZY= -22.6862 XZ= 17.8939 YZ= -21.8824 ZZ= 170.9753 Eigenvalues: -45.2755 18.6174 175.6624 19 H Isotropic = 23.6132 Anisotropy = 11.3204 XX= 28.5952 YX= 5.1144 ZX= 0.5385 XY= 3.7864 YY= 23.3891 ZY= 0.2165 XZ= -0.0723 YZ= 0.5307 ZZ= 18.8554 Eigenvalues: 18.8217 20.8578 31.1602 20 C Isotropic = 30.0654 Anisotropy = 106.0734 XX= -36.4887 YX= -10.2155 ZX= 15.9141 XY= -8.9431 YY= 28.9587 ZY= -6.9004 XZ= 18.7168 YZ= -6.4235 ZZ= 97.7263 Eigenvalues: -39.7856 29.2008 100.7810 21 H Isotropic = 22.3647 Anisotropy = 6.1546 XX= 25.5629 YX= 1.9410 ZX= -0.0243 XY= 1.3509 YY= 23.1934 ZY= -0.1964 XZ= -1.0279 YZ= -0.8530 ZZ= 18.3379 Eigenvalues: 18.2638 22.3626 26.4678 22 H Isotropic = 22.8366 Anisotropy = 6.5666 XX= 27.0564 YX= -0.8777 ZX= -0.8249 XY= -0.2259 YY= 22.2696 ZY= 0.2738 XZ= -0.8643 YZ= 0.3315 ZZ= 19.1837 Eigenvalues: 19.0754 22.2200 27.2143 23 N Isotropic = -151.8230 Anisotropy = 286.7087 XX= -171.3461 YX= -36.0069 ZX= -91.5285 XY= -38.0283 YY= -275.5537 ZY= 6.7895 XZ= -103.6966 YZ= 16.1373 ZZ= -8.5692 Eigenvalues: -289.0500 -205.7351 39.3161 24 O Isotropic = -323.1864 Anisotropy = 697.8755 XX= -462.1234 YX= -41.2589 ZX= -258.4374 XY= 163.3242 YY= -507.8122 ZY= 111.8640 XZ= -310.2229 YZ= 88.0399 ZZ= 0.3764 Eigenvalues: -661.9112 -449.7120 142.0640 25 O Isotropic = -331.2709 Anisotropy = 738.8826 XX= -561.3516 YX= 79.9524 ZX= -311.7936 XY= -126.4473 YY= -452.0381 ZY= -4.6853 XZ= -310.8508 YZ= 121.3420 ZZ= 19.5771 Eigenvalues: -696.6857 -458.4445 161.3176 26 N Isotropic = -143.6092 Anisotropy = 282.0233 XX= -278.8937 YX= -13.0596 ZX= 37.9155 XY= -14.8612 YY= -188.7882 ZY= -25.1974 XZ= 37.5529 YZ= -25.6603 ZZ= 36.8544 Eigenvalues: -284.6072 -190.6266 44.4064 27 O Isotropic = -291.0977 Anisotropy = 713.4497 XX= -427.4928 YX= -126.4643 ZX= 59.3519 XY= 67.2746 YY= -611.5455 ZY= -100.3163 XZ= 83.9209 YZ= -74.6187 ZZ= 165.7453 Eigenvalues: -623.7089 -434.1195 184.5355 28 O Isotropic = -288.4595 Anisotropy = 707.3656 XX= -442.9187 YX= 150.0085 ZX= 93.2282 XY= -50.8588 YY= -583.9710 ZY= -82.4312 XZ= 73.2323 YZ= -110.1332 ZZ= 161.5112 Eigenvalues: -617.4987 -430.9973 183.1175 There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 168. 140 vectors produced by pass 0 Test12= 4.11D-14 1.00D-09 XBig12= 4.40D+01 2.58D+00. 140 vectors produced by pass 1 Test12= 4.11D-14 1.00D-09 XBig12= 4.99D-01 1.59D-01. 140 vectors produced by pass 2 Test12= 4.11D-14 1.00D-09 XBig12= 2.40D-03 8.88D-03. 140 vectors produced by pass 3 Test12= 4.11D-14 1.00D-09 XBig12= 5.54D-06 3.21D-04. 140 vectors produced by pass 4 Test12= 4.11D-14 1.00D-09 XBig12= 1.85D-08 2.07D-05. 140 vectors produced by pass 5 Test12= 4.11D-14 1.00D-09 XBig12= 3.27D-11 1.05D-06. 87 vectors produced by pass 6 Test12= 4.11D-14 1.00D-09 XBig12= 4.32D-14 4.24D-08. 3 vectors produced by pass 7 Test12= 4.11D-14 1.00D-09 XBig12= 4.43D-17 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 930 with 140 vectors. Fermi Contact contribution taken from checkpoint file: "chk.chk" There are a total of 636216 grid points. ElSum from density= 259.9999882853 Fermi Contact (FC) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.105662D+02 0.000000D+00 3 0.271412D+01 0.629456D+01 0.000000D+00 4 0.213828D+02 -0.671474D-01 -0.360852D+00 0.000000D+00 5 -0.222610D+00 0.207528D+02 -0.258318D+00 0.273098D+00 0.000000D+00 6 -0.189272D+00 -0.104203D+00 0.219410D+02 0.331512D+00 0.180035D+00 7 -0.982404D+00 -0.553858D+00 0.275804D+02 0.379611D+00 0.649566D+00 8 0.913755D-01 0.223460D+00 0.424336D+01 0.391687D-02 0.603447D-02 9 0.635761D+00 0.100791D+01 0.144965D+01 0.322334D-01 0.782560D-02 10 0.877106D-01 0.217033D+02 -0.202885D+00 0.645342D+00 0.199308D+00 11 0.150687D+01 -0.508090D+00 0.202582D+00 -0.161938D-01 0.105744D+00 12 0.112074D+00 -0.389701D+00 0.132032D+01 -0.138442D-01 0.999661D-01 13 0.423607D+00 -0.784414D+00 0.302167D+00 -0.985844D-02 0.439129D+00 14 0.301228D+02 -0.570770D-01 -0.850277D+00 -0.129481D+00 0.599077D+00 15 0.838608D+00 0.101063D+01 0.278429D+00 0.375619D+00 -0.515913D-01 16 0.140256D+01 0.237720D+01 0.835980D+00 0.492184D+00 0.196466D-01 17 0.110710D+01 0.828317D-01 -0.230354D+00 -0.121391D+00 0.442034D-02 18 0.196471D+01 0.229311D+00 -0.156987D+00 -0.286606D-01 -0.581406D-02 19 0.627463D+00 0.362783D-01 -0.404156D-01 -0.251630D-01 -0.197427D-01 20 -0.461106D+00 0.764541D-01 0.272642D+00 0.129442D+00 0.121990D-01 21 0.137675D+00 0.328389D-01 0.184679D-01 0.962517D-02 -0.274992D-03 22 0.326601D-01 -0.440447D-02 0.276479D-01 0.183521D-01 0.319563D-02 23 0.317165D+00 -0.132810D+00 -0.616183D-01 -0.367060D-01 0.133802D-01 24 0.273628D-01 0.426543D-01 0.582500D-01 0.591767D-01 0.549497D-02 25 0.145223D+01 0.809258D+00 0.102041D+01 0.192226D+00 0.141431D+00 26 0.179476D+00 0.173725D-01 -0.120995D+00 -0.649976D-01 0.126521D-02 27 -0.812074D-02 -0.344194D-02 0.268656D-01 0.159893D-01 0.578931D-03 28 -0.266995D-01 0.663976D-02 0.281300D-01 0.229498D-01 0.139276D-02 6 7 8 9 10 6 0.000000D+00 7 0.552633D+00 0.000000D+00 8 0.658740D-01 0.231455D+02 0.000000D+00 9 0.748796D+00 -0.135601D+02 0.189484D+01 0.000000D+00 10 0.628570D+00 0.519587D+00 0.467438D-02 0.923924D-01 0.000000D+00 11 -0.959263D-02 -0.864503D-02 0.308454D-02 0.104723D-01 0.166063D+02 12 -0.180641D-01 0.796882D-01 0.199146D-01 0.455323D-01 0.164949D+02 13 -0.909805D-02 -0.214785D-01 -0.422218D-04 0.437778D-01 0.164439D+02 14 0.241336D+00 0.109846D+01 0.327565D-02 0.180499D+00 0.648995D+00 15 -0.100511D-01 -0.809719D-02 0.150410D-01 -0.209164D-01 0.361656D-01 16 0.101546D+00 -0.476674D-01 -0.419920D-02 0.756079D+00 0.278774D-01 17 0.554175D-02 0.423370D-01 -0.244876D-03 0.172487D-01 0.112645D-01 18 0.455943D-01 0.191146D-01 0.631044D-02 0.506573D-01 -0.171301D-01 19 0.680502D-02 0.141301D-01 0.382601D-02 0.878269D-01 -0.726977D-02 20 -0.714810D-02 -0.202390D-01 -0.862784D-03 -0.259710D-01 0.182194D-01 21 -0.581418D-03 0.152347D-02 0.587108D-03 -0.723735D-02 0.559329D-02 22 -0.982219D-03 -0.158112D-02 -0.175503D-02 -0.139357D-01 0.732264D-03 23 0.596904D-02 0.167504D-01 -0.349795D-02 -0.489477D-02 -0.196634D-01 24 -0.304869D-02 0.169065D-03 0.328105D-02 -0.172782D-02 0.653457D-02 25 0.529562D-01 0.579566D-01 0.239686D-01 -0.238647D-01 -0.162491D-01 26 0.508394D-02 0.110326D-01 -0.142167D-02 -0.690357D-02 -0.750903D-02 27 -0.899920D-03 -0.311267D-02 0.183826D-03 -0.357870D-02 0.410240D-02 28 -0.131660D-02 -0.529294D-02 0.330966D-02 0.148101D-01 0.212201D-02 11 12 13 14 15 11 0.000000D+00 12 -0.469433D+00 0.000000D+00 13 -0.463706D+00 -0.478098D+00 0.000000D+00 14 0.126300D+00 -0.101345D-01 -0.243923D-01 0.000000D+00 15 0.712828D-01 0.141348D-01 0.605946D-02 0.385242D+02 0.000000D+00 16 0.826635D-02 0.924602D-02 0.146478D-01 0.342542D+02 0.208218D+01 17 0.886843D-02 0.275740D-02 -0.266303D-02 0.810413D+00 0.398396D+02 18 -0.484635D-02 0.218971D-02 0.145483D-02 -0.387042D+00 0.251553D+01 19 0.677471D-03 0.237020D-03 -0.114331D-03 0.335597D+00 0.128554D+01 20 0.396488D-02 -0.109625D-02 0.359591D-02 0.253023D+01 0.239518D+01 21 0.300126D-02 0.219354D-03 0.190692D-03 0.679094D+00 -0.392450D+00 22 0.135997D-03 -0.183319D-03 0.158723D-03 0.106939D+01 -0.182798D+00 23 -0.269224D-02 0.282924D-02 -0.209129D-02 0.238890D+01 0.198380D+02 24 0.757629D-05 -0.313069D-04 0.511627D-03 0.138831D+00 0.348807D+01 25 0.142182D-02 0.445849D-02 0.809419D-02 -0.126933D+00 0.318681D+01 26 -0.239306D-02 0.733563D-03 -0.735655D-03 -0.653863D+00 0.326017D+01 27 0.529189D-03 -0.252503D-03 0.285457D-03 0.199248D+00 0.428469D-01 28 0.147203D-02 -0.908092D-04 0.795485D-03 0.230463D+00 -0.420670D-01 16 17 18 19 20 16 0.000000D+00 17 0.191218D+01 0.000000D+00 18 0.332575D+02 0.108791D+01 0.000000D+00 19 0.221751D+02 -0.148723D+00 0.431281D+00 0.000000D+00 20 0.952529D+00 0.399189D+02 0.377159D+02 0.139550D+01 0.000000D+00 21 -0.336751D-01 0.228572D+02 0.686127D+00 0.115825D-01 -0.465304D+00 22 0.327568D+00 0.642685D+00 0.224730D+02 0.328536D+00 -0.300842D+00 23 0.275236D+01 0.329954D+01 -0.561877D+00 0.336602D+00 0.326378D+01 24 0.135323D+00 0.157924D+01 0.166479D+00 0.303138D-01 -0.193538D-01 25 -0.114949D+00 0.151156D+00 0.691528D-01 0.588198D-02 0.780604D-02 26 0.271223D+01 0.302671D+01 0.235914D+01 0.244515D+00 0.210102D+02 27 0.431665D-01 0.490227D-01 0.163811D+01 0.148729D-01 0.384919D+01 28 0.225882D-02 0.169994D+01 -0.100815D-01 0.445080D-01 0.368594D+01 21 22 23 24 25 21 0.000000D+00 22 0.815042D-01 0.000000D+00 23 0.874805D+00 0.550273D-01 0.000000D+00 24 0.178316D-01 -0.123605D-01 -0.816062D+02 0.000000D+00 25 -0.521931D-01 -0.179269D-01 -0.810560D+02 0.271611D+01 0.000000D+00 26 0.749938D+00 0.632849D+00 0.539241D+00 0.166745D-01 0.100174D+00 27 -0.560601D-01 0.660117D-03 0.482333D-01 -0.753125D-02 0.628469D-02 28 -0.160501D-01 -0.538752D-01 0.251770D-01 -0.598082D-02 -0.119794D-01 26 27 28 26 0.000000D+00 27 -0.810434D+02 0.000000D+00 28 -0.812594D+02 0.279558D+01 0.000000D+00 Fermi Contact (FC) contribution to J (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.208526D+02 0.000000D+00 3 0.535638D+01 0.124225D+02 0.000000D+00 4 0.167788D+03 -0.526899D+00 -0.283157D+01 0.000000D+00 5 -0.174680D+01 0.162845D+03 -0.202700D+01 0.852065D+01 0.000000D+00 6 -0.148520D+01 -0.817671D+00 0.172169D+03 0.103432D+02 0.561707D+01 7 -0.193880D+01 -0.109305D+01 0.544306D+02 0.297877D+01 0.509708D+01 8 0.717015D+00 0.175347D+01 0.332972D+02 0.122206D+00 0.188275D+00 9 -0.676564D+00 -0.107259D+01 -0.154269D+01 -0.136388D+00 -0.331122D-01 10 0.173099D+00 0.428321D+02 -0.400399D+00 0.506393D+01 0.156395D+01 11 0.118242D+02 -0.398694D+01 0.158964D+01 -0.505244D+00 0.329921D+01 12 0.879434D+00 -0.305794D+01 0.103604D+02 -0.431939D+00 0.311894D+01 13 0.332400D+01 -0.615522D+01 0.237108D+01 -0.307583D+00 0.137008D+02 14 0.594480D+02 -0.112643D+00 -0.167804D+01 -0.101602D+01 0.470090D+01 15 0.165501D+01 0.199451D+01 0.549486D+00 0.294745D+01 -0.404832D+00 16 0.276798D+01 0.469146D+01 0.164983D+01 0.386212D+01 0.154165D+00 17 0.218489D+01 0.163471D+00 -0.454609D+00 -0.952546D+00 0.346860D-01 18 0.387741D+01 0.452551D+00 -0.309818D+00 -0.224897D+00 -0.456223D-01 19 0.492364D+01 0.284672D+00 -0.317137D+00 -0.785084D+00 -0.615971D+00 20 -0.910004D+00 0.150884D+00 0.538065D+00 0.101572D+01 0.957246D-01 21 0.108032D+01 0.257684D+00 0.144916D+00 0.300305D+00 -0.857975D-02 22 0.256281D+00 -0.345614D-01 0.216950D+00 0.572586D+00 0.997034D-01 23 0.179900D+00 -0.753313D-01 -0.349507D-01 -0.827824D-01 0.301762D-01 24 -0.291189D-01 -0.453919D-01 -0.619885D-01 -0.250393D+00 -0.232507D-01 25 -0.154543D+01 -0.861197D+00 -0.108590D+01 -0.813359D+00 -0.598432D+00 26 0.101801D+00 0.985392D-02 -0.686296D-01 -0.146588D+00 0.285341D-02 27 0.864194D-02 0.366284D-02 -0.285899D-01 -0.676550D-01 -0.244962D-02 28 0.284131D-01 -0.706590D-02 -0.299354D-01 -0.971068D-01 -0.589314D-02 6 7 8 9 10 6 0.000000D+00 7 0.433646D+01 0.000000D+00 8 0.205527D+01 0.181620D+03 0.000000D+00 9 -0.316836D+01 0.144304D+02 -0.801759D+01 0.000000D+00 10 0.493233D+01 0.102542D+01 0.366794D-01 -0.983222D-01 0.000000D+00 11 -0.299290D+00 -0.678367D-01 0.962375D-01 -0.443110D-01 0.130308D+03 12 -0.563599D+00 0.625306D+00 0.621334D+00 -0.192660D+00 0.129434D+03 13 -0.283859D+00 -0.168539D+00 -0.131732D-02 -0.185236D+00 0.129034D+03 14 0.189374D+01 0.216784D+01 0.257037D-01 -0.192084D+00 0.128081D+01 15 -0.788702D-01 -0.159800D-01 0.118025D+00 0.222589D-01 0.713738D-01 16 0.796825D+00 -0.940728D-01 -0.329507D-01 -0.804605D+00 0.550167D-01 17 0.434856D-01 0.835531D-01 -0.192152D-02 -0.183558D-01 0.222308D-01 18 0.357774D+00 0.377231D-01 0.495174D-01 -0.539085D-01 -0.338066D-01 19 0.212316D+00 0.110877D+00 0.119371D+00 -0.371620D+00 -0.570452D-01 20 -0.560904D-01 -0.399422D-01 -0.677018D-02 0.276378D-01 0.359565D-01 21 -0.181402D-01 0.119545D-01 0.183177D-01 0.306232D-01 0.438900D-01 22 -0.306452D-01 -0.124069D-01 -0.547567D-01 0.589659D-01 0.574601D-02 23 0.134619D-01 0.950104D-02 -0.788886D-02 0.149710D-02 -0.111533D-01 24 0.128998D-01 -0.179916D-03 -0.138830D-01 -0.991488D-03 -0.695396D-02 25 -0.224072D+00 -0.616763D-01 -0.101418D+00 -0.136945D-01 0.172920D-01 26 0.114657D-01 0.625785D-02 -0.320628D-02 0.211151D-02 -0.425921D-02 27 0.380781D-02 0.331244D-02 -0.777819D-03 -0.205359D-02 -0.436570D-02 28 0.557089D-02 0.563264D-02 -0.140041D-01 0.849858D-02 -0.225821D-02 11 12 13 14 15 11 0.000000D+00 12 -0.146463D+02 0.000000D+00 13 -0.144676D+02 -0.149166D+02 0.000000D+00 14 0.991064D+00 -0.795243D-01 -0.191404D+00 0.000000D+00 15 0.559349D+00 0.110915D+00 0.475480D-01 0.760285D+02 0.000000D+00 16 0.648653D-01 0.725526D-01 0.114940D+00 0.676014D+02 0.410922D+01 17 0.695897D-01 0.216371D-01 -0.208965D-01 0.159937D+01 0.786244D+02 18 -0.380288D-01 0.171825D-01 0.114159D-01 -0.763837D+00 0.496446D+01 19 0.211371D-01 0.739500D-02 -0.356711D-02 0.263340D+01 0.100875D+02 20 0.311120D-01 -0.860216D-02 0.282168D-01 0.499348D+01 0.472694D+01 21 0.936392D-01 0.684382D-02 0.594959D-02 0.532878D+01 -0.307952D+01 22 0.424310D-02 -0.571956D-02 0.495215D-02 0.839143D+01 -0.143440D+01 23 -0.607177D-02 0.638074D-02 -0.471646D-02 0.135501D+01 0.112524D+02 24 -0.320574D-04 0.132468D-03 -0.216483D-02 -0.147742D+00 -0.371193D+01 25 -0.601611D-02 -0.188651D-01 -0.342487D-01 0.135079D+00 -0.339134D+01 26 -0.539703D-02 0.165439D-02 -0.165911D-02 -0.370879D+00 0.184921D+01 27 -0.223914D-02 0.106841D-02 -0.120785D-02 -0.212036D+00 -0.455968D-01 28 -0.622855D-02 0.384239D-03 -0.336592D-02 -0.245255D+00 0.447669D-01 16 17 18 19 20 16 0.000000D+00 17 0.377373D+01 0.000000D+00 18 0.656346D+02 0.214702D+01 0.000000D+00 19 0.174006D+03 -0.116702D+01 0.338422D+01 0.000000D+00 20 0.187984D+01 0.787809D+02 0.744333D+02 0.109503D+02 0.000000D+00 21 -0.264245D+00 0.179358D+03 0.538397D+01 0.361374D+00 -0.365120D+01 22 0.257040D+01 0.504308D+01 0.176343D+03 0.102503D+02 -0.236068D+01 23 0.156117D+01 0.187154D+01 -0.318703D+00 0.759134D+00 0.185126D+01 24 -0.144008D+00 -0.168059D+01 -0.177164D+00 -0.128266D+00 0.205959D-01 25 0.122327D+00 -0.160857D+00 -0.735911D-01 -0.248883D-01 -0.830703D-02 26 0.153841D+01 0.171679D+01 0.133813D+01 0.551451D+00 0.119172D+02 27 -0.459370D-01 -0.521690D-01 -0.174325D+01 -0.629312D-01 -0.409623D+01 28 -0.240379D-02 -0.180905D+01 0.107286D-01 -0.188326D+00 -0.392250D+01 21 22 23 24 25 21 0.000000D+00 22 0.254293D+01 0.000000D+00 23 0.197294D+01 0.124102D+00 0.000000D+00 24 -0.754502D-01 0.523008D-01 0.249598D+02 0.000000D+00 25 0.220843D+00 0.758534D-01 0.247916D+02 0.155861D+01 0.000000D+00 26 0.169132D+01 0.142725D+01 0.879087D-01 -0.510002D-02 -0.306390D-01 27 0.237205D+00 -0.279313D-02 -0.147525D-01 -0.432171D-02 0.360638D-02 28 0.679125D-01 0.227961D+00 -0.770056D-02 -0.343201D-02 -0.687422D-02 26 27 28 26 0.000000D+00 27 0.247877D+02 0.000000D+00 28 0.248538D+02 0.160421D+01 0.000000D+00 Spin-dipolar (SD) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 -0.166524D+00 0.000000D+00 3 0.321512D-02 -0.551959D-01 0.000000D+00 4 0.453505D-01 -0.141358D-01 -0.121013D-01 0.000000D+00 5 -0.608002D-02 0.459221D-01 -0.722188D-02 0.453164D-03 0.000000D+00 6 -0.158321D-01 -0.112312D-01 0.465564D-01 0.576025D-02 0.168743D-03 7 -0.677713D-02 0.218607D-01 0.230313D+00 0.642811D-03 -0.491100D-02 8 0.818094D-02 0.375510D-02 0.312684D-02 0.172722D-03 -0.441296D-03 9 -0.349939D+00 -0.211453D+00 0.103995D+00 -0.263427D-01 -0.188379D-01 10 -0.101046D-01 0.450765D+00 -0.927072D-02 -0.550740D-02 0.569719D-02 11 0.176474D-02 0.107706D-01 0.230620D-02 -0.233588D-03 0.225357D-02 12 0.347023D-02 0.112026D-01 0.256268D-02 0.555081D-03 0.183667D-02 13 -0.533800D-02 0.116009D-01 -0.548367D-02 0.128284D-02 0.229044D-03 14 0.310146D+00 0.190234D-01 -0.268578D-01 0.752857D-02 -0.138371D-02 15 -0.156609D-01 0.308488D-01 0.104070D-01 -0.197919D-02 0.190375D-02 16 -0.873098D-03 -0.408529D-02 -0.230648D-02 -0.227097D-02 -0.589333D-02 17 0.254337D-01 0.547477D-02 -0.762764D-03 0.118208D-02 -0.218504D-02 18 0.275387D-01 0.627471D-02 0.146223D-01 -0.680074D-03 0.145849D-02 19 -0.290790D-02 -0.730030D-02 -0.246524D-02 -0.376444D-03 -0.218375D-02 20 -0.356491D-02 -0.632919D-02 -0.482623D-02 -0.431747D-02 -0.273550D-02 21 0.466711D-03 0.187767D-03 -0.829650D-03 0.728879D-04 -0.362705D-04 22 0.195731D-02 0.203369D-03 0.634626D-03 -0.163986D-03 -0.703739D-04 23 -0.114918D-01 -0.239942D-02 0.426012D-03 -0.118883D-02 -0.136917D-02 24 -0.100707D-01 -0.372502D-02 -0.182860D-01 0.319669D-01 -0.334856D-02 25 -0.209453D-01 0.401116D-02 0.678195D-02 -0.381008D-01 0.146486D-02 26 0.297070D-02 0.954276D-03 -0.165746D-03 0.144067D-02 0.108128D-02 27 0.548943D-02 -0.189005D-02 0.150760D-02 -0.240778D-02 -0.508941D-03 28 0.428942D-02 -0.505497D-02 0.358233D-02 -0.266269D-02 -0.192055D-02 6 7 8 9 10 6 0.000000D+00 7 -0.140132D-03 0.000000D+00 8 0.535868D-02 0.700651D-01 0.000000D+00 9 -0.293695D-01 0.152113D+01 0.171949D+00 0.000000D+00 10 -0.513006D-02 -0.655582D-02 -0.557563D-05 -0.970523D-02 0.000000D+00 11 0.729906D-03 -0.114629D-02 -0.172096D-03 0.803726D-02 0.349490D-01 12 -0.151285D-03 0.275812D-03 0.113619D-04 -0.167483D-02 0.342934D-01 13 0.144537D-02 0.393884D-02 0.625388D-04 -0.406444D-02 0.334264D-01 14 0.721075D-02 -0.360736D-02 -0.492467D-02 -0.398253D-01 0.162538D-02 15 -0.439731D-02 -0.136125D-01 0.152008D-02 -0.134208D-01 -0.680712D-03 16 -0.213145D-02 -0.105690D-01 0.240148D-02 -0.622750D-01 0.105782D-02 17 0.198704D-02 0.454134D-02 -0.351246D-03 0.189211D-01 0.878350D-03 18 0.798726D-03 0.268420D-02 0.318391D-04 0.336577D-01 0.784018D-03 19 0.340705D-04 -0.188496D-02 -0.464037D-05 0.109089D-01 -0.129812D-03 20 -0.451952D-02 -0.531205D-02 0.268217D-02 -0.227348D-01 -0.124155D-02 21 0.767007D-04 0.254468D-03 -0.118303D-03 -0.117521D-02 0.158905D-04 22 -0.166183D-04 0.805848D-04 -0.702055D-05 0.529271D-03 0.585824D-04 23 -0.647980D-03 -0.395578D-02 -0.145225D-02 0.589494D-02 -0.753912D-03 24 -0.139806D-01 -0.116469D-01 -0.642388D-02 0.262158D-02 0.161229D-02 25 0.124597D-01 0.149244D-01 0.822941D-02 0.225207D-01 -0.182790D-02 26 0.700940D-03 0.104747D-02 0.382323D-04 -0.222111D-03 0.604798D-03 27 -0.231320D-02 -0.211898D-02 0.132008D-02 -0.127836D-01 -0.669918D-03 28 -0.270145D-02 -0.473599D-02 0.196743D-02 -0.868163D-02 -0.656894D-03 11 12 13 14 15 11 0.000000D+00 12 0.125150D-01 0.000000D+00 13 0.122060D-01 0.122010D-01 0.000000D+00 14 0.198880D-02 -0.398919D-03 0.329734D-02 0.000000D+00 15 0.286088D-03 0.955159D-04 -0.320823D-03 0.654304D+00 0.000000D+00 16 -0.407105D-03 -0.610292D-03 -0.763594D-03 0.668005D+00 -0.409278D+00 17 -0.286909D-03 -0.494332D-03 -0.859150D-05 -0.422484D+00 0.722567D+00 18 0.230984D-03 0.245267D-03 0.205570D-03 -0.302954D+00 0.790584D+00 19 0.847374D-04 0.138277D-03 -0.602334D-05 -0.803098D-03 -0.805277D-02 20 -0.528755D-03 -0.411170D-03 -0.706399D-03 0.837643D+00 -0.403125D+00 21 -0.159924D-04 -0.521817D-04 -0.456564D-04 -0.779108D-02 -0.428580D-02 22 -0.318938D-04 -0.402685D-04 -0.265038D-04 -0.105471D-01 0.679946D-02 23 -0.356037D-03 -0.528329D-03 -0.261891D-03 0.313031D-01 0.562353D+00 24 0.786139D-04 0.162826D-02 0.393870D-02 0.281293D+00 0.641496D-01 25 0.206092D-03 -0.170924D-02 -0.483818D-02 0.230415D+00 0.795806D-01 26 0.323272D-03 0.375351D-03 0.411363D-03 -0.687301D-01 0.105952D+00 27 -0.166612D-03 -0.672767D-04 -0.310680D-03 0.323277D+00 -0.151782D-02 28 -0.461695D-03 -0.377006D-03 -0.327284D-03 0.459716D+00 -0.203779D+00 16 17 18 19 20 16 0.000000D+00 17 0.819516D+00 0.000000D+00 18 0.694222D+00 -0.409412D+00 0.000000D+00 19 0.592173D-01 0.429040D-02 0.393001D-02 0.000000D+00 20 -0.417321D+00 0.696720D+00 0.612362D+00 -0.680647D-02 0.000000D+00 21 0.812969D-02 0.733798D-01 -0.617202D-02 0.429878D-02 -0.273042D-02 22 0.278483D-02 -0.638352D-02 0.698237D-01 0.186170D-02 -0.465253D-03 23 0.651268D-01 -0.359456D-02 -0.292574D-01 0.156797D-02 0.765199D-01 24 -0.887235D-01 0.262532D+00 0.274171D+00 -0.623813D-02 -0.122463D+00 25 -0.100482D+00 0.193228D+00 0.250978D+00 0.185405D-02 -0.604096D-01 26 0.112562D+00 -0.832691D-02 0.167608D-02 0.191125D-02 0.591740D+00 27 -0.175239D+00 0.685670D+00 0.316469D+00 -0.124595D-02 -0.806510D-02 28 -0.593352D-01 0.384379D+00 0.626485D+00 -0.401442D-02 -0.191444D-01 21 22 23 24 25 21 0.000000D+00 22 0.659851D-03 0.000000D+00 23 -0.112257D-01 0.388567D-02 0.000000D+00 24 0.695808D-02 -0.374685D-03 -0.664029D+00 0.000000D+00 25 -0.336952D-01 0.534487D-02 -0.872734D+00 0.156632D+02 0.000000D+00 26 -0.125600D-01 -0.120362D-01 -0.102788D-01 0.505559D-02 0.126651D-03 27 -0.482295D-01 0.320239D-01 -0.117466D-01 -0.405667D-01 -0.360397D-03 28 0.318499D-01 -0.464272D-01 0.575143D-02 -0.376311D-01 -0.519421D-01 26 27 28 26 0.000000D+00 27 -0.635638D+00 0.000000D+00 28 -0.634690D+00 0.151761D+02 0.000000D+00 Spin-dipolar (SD) contribution to J (Hz): 1 2 3 4 5 1 0.000000D+00 2 -0.328639D+00 0.000000D+00 3 0.634511D-02 -0.108930D+00 0.000000D+00 4 0.355861D+00 -0.110923D+00 -0.949580D-01 0.000000D+00 5 -0.477093D-01 0.360346D+00 -0.566694D-01 0.141387D-01 0.000000D+00 6 -0.124233D+00 -0.881298D-01 0.365323D+00 0.179720D+00 0.526478D-02 7 -0.133748D-01 0.431425D-01 0.454529D+00 0.504407D-02 -0.385362D-01 8 0.641950D-01 0.294659D-01 0.245360D-01 0.538892D-02 -0.137684D-01 9 0.372398D+00 0.225025D+00 -0.110670D+00 0.111463D+00 0.797082D-01 10 -0.199416D-01 0.889595D+00 -0.182960D-01 -0.432161D-01 0.447053D-01 11 0.138477D-01 0.845158D-01 0.180965D-01 -0.728793D-02 0.703113D-01 12 0.272306D-01 0.879054D-01 0.201091D-01 0.173185D-01 0.573041D-01 13 -0.418867D-01 0.910312D-01 -0.430298D-01 0.400247D-01 0.714616D-02 14 0.612082D+00 0.375431D-01 -0.530045D-01 0.590760D-01 -0.108578D-01 15 -0.309072D-01 0.608808D-01 0.205384D-01 -0.155305D-01 0.149385D-01 16 -0.172308D-02 -0.806243D-02 -0.455190D-02 -0.178201D-01 -0.462444D-01 17 0.501941D-01 0.108046D-01 -0.150533D-02 0.927566D-02 -0.171458D-01 18 0.543483D-01 0.123833D-01 0.288574D-01 -0.533648D-02 0.114447D-01 19 -0.228180D-01 -0.572847D-01 -0.193445D-01 -0.117450D-01 -0.681330D-01 20 -0.703545D-02 -0.124908D-01 -0.952468D-02 -0.338787D-01 -0.214652D-01 21 0.366223D-02 0.147339D-02 -0.651018D-02 0.227410D-02 -0.113164D-02 22 0.153588D-01 0.159582D-02 0.497985D-02 -0.511637D-02 -0.219566D-02 23 -0.651829D-02 -0.136098D-02 0.241640D-03 -0.268115D-02 -0.308786D-02 24 0.107170D-01 0.396409D-02 0.194596D-01 -0.135261D+00 0.141687D-01 25 0.222896D-01 -0.426860D-02 -0.721722D-02 0.161215D+00 -0.619822D-02 26 0.168502D-02 0.541277D-03 -0.940133D-04 0.324913D-02 0.243860D-02 27 -0.584175D-02 0.201135D-02 -0.160436D-02 0.101880D-01 0.215347D-02 28 -0.456472D-02 0.537940D-02 -0.381225D-02 0.112666D-01 0.812636D-02 6 7 8 9 10 6 0.000000D+00 7 -0.109960D-02 0.000000D+00 8 0.167191D+00 0.549794D+00 0.000000D+00 9 0.124271D+00 -0.161876D+01 -0.727565D+00 0.000000D+00 10 -0.402551D-01 -0.129381D-01 -0.437515D-04 0.103281D-01 0.000000D+00 11 0.227730D-01 -0.899479D-02 -0.536939D-02 -0.340078D-01 0.274241D+00 12 -0.472007D-02 0.216427D-02 0.354490D-03 0.708667D-02 0.269097D+00 13 0.450956D-01 0.309077D-01 0.195121D-02 0.171978D-01 0.262293D+00 14 0.565821D-01 -0.711922D-02 -0.386434D-01 0.423813D-01 0.320773D-02 15 -0.345053D-01 -0.268647D-01 0.119279D-01 0.142822D-01 -0.134340D-02 16 -0.167253D-01 -0.208583D-01 0.188442D-01 0.662718D-01 0.208763D-02 17 0.155921D-01 0.896245D-02 -0.275620D-02 -0.201355D-01 0.173345D-02 18 0.626753D-02 0.529733D-02 0.249838D-03 -0.358179D-01 0.154728D-02 19 0.106300D-02 -0.147911D-01 -0.144779D-03 -0.461586D-01 -0.101862D-02 20 -0.354643D-01 -0.104835D-01 0.210467D-01 0.241939D-01 -0.245024D-02 21 0.239306D-02 0.199678D-02 -0.369105D-02 0.497264D-02 0.124691D-03 22 -0.518491D-03 0.632341D-03 -0.219041D-03 -0.223949D-02 0.459690D-03 23 -0.146138D-02 -0.224377D-02 -0.327523D-02 -0.180301D-02 -0.427628D-03 24 0.591557D-01 0.123944D-01 0.271812D-01 0.150436D-02 -0.171577D-02 25 -0.527206D-01 -0.158823D-01 -0.348209D-01 0.129232D-01 0.194522D-02 26 0.158082D-02 0.594140D-03 0.862246D-04 0.679343D-04 0.343049D-03 27 0.978778D-02 0.225498D-02 -0.558562D-02 -0.733570D-02 0.712914D-03 28 0.114306D-01 0.503995D-02 -0.832475D-02 -0.498184D-02 0.699054D-03 11 12 13 14 15 11 0.000000D+00 12 0.390468D+00 0.000000D+00 13 0.380826D+00 0.380672D+00 0.000000D+00 14 0.156059D-01 -0.313028D-02 0.258739D-01 0.000000D+00 15 0.224491D-02 0.749504D-03 -0.251746D-02 0.129129D+01 0.000000D+00 16 -0.319452D-02 -0.478890D-02 -0.599185D-02 0.131832D+01 -0.807720D+00 17 -0.225135D-02 -0.387898D-02 -0.674167D-04 -0.833783D+00 0.142600D+01 18 0.181251D-02 0.192458D-02 0.161309D-02 -0.597887D+00 0.156024D+01 19 0.264380D-02 0.431424D-02 -0.187928D-03 -0.630183D-02 -0.631893D-01 20 -0.414909D-02 -0.322641D-02 -0.554304D-02 0.165311D+01 -0.795577D+00 21 -0.498962D-03 -0.162807D-02 -0.142448D-02 -0.611359D-01 -0.336303D-01 22 -0.995084D-03 -0.125638D-02 -0.826917D-03 -0.827620D-01 0.533547D-01 23 -0.802964D-03 -0.119153D-02 -0.590639D-03 0.177555D-01 0.318973D+00 24 -0.332637D-03 -0.688962D-02 -0.166657D-01 -0.299347D+00 -0.682667D-01 25 -0.872030D-03 0.723225D-02 0.204717D-01 -0.245203D+00 -0.846881D-01 26 0.729070D-03 0.846523D-03 0.927741D-03 -0.389846D-01 0.600971D-01 27 0.704980D-03 0.284666D-03 0.131457D-02 -0.344025D+00 0.161524D-02 28 0.195356D-02 0.159522D-02 0.138483D-02 -0.489220D+00 0.216858D+00 16 17 18 19 20 16 0.000000D+00 17 0.161734D+01 0.000000D+00 18 0.137006D+01 -0.807984D+00 0.000000D+00 19 0.464672D+00 0.336664D-01 0.308384D-01 0.000000D+00 20 -0.823594D+00 0.137499D+01 0.120851D+01 -0.534097D-01 0.000000D+00 21 0.637929D-01 0.575804D+00 -0.484312D-01 0.134122D+00 -0.214253D-01 22 0.218523D-01 -0.500909D-01 0.547900D+00 0.580851D-01 -0.365079D-02 23 0.369408D-01 -0.203888D-02 -0.165952D-01 0.353623D-02 0.434030D-01 24 0.944178D-01 -0.279381D+00 -0.291768D+00 0.263952D-01 0.130322D+00 25 0.106931D+00 -0.205629D+00 -0.267086D+00 -0.784499D-02 0.642868D-01 26 0.638464D-01 -0.472312D-02 0.950695D-03 0.431042D-02 0.335642D+00 27 0.186486D+00 -0.729677D+00 -0.336781D+00 0.527197D-02 0.858272D-02 28 0.631434D-01 -0.409048D+00 -0.666693D+00 0.169861D-01 0.203731D-01 21 22 23 24 25 21 0.000000D+00 22 0.205873D-01 0.000000D+00 23 -0.253171D-01 0.876329D-02 0.000000D+00 24 -0.294415D-01 0.158540D-02 0.203098D+00 0.000000D+00 25 0.142574D+00 -0.226156D-01 0.266932D+00 0.898814D+01 0.000000D+00 26 -0.283264D-01 -0.271451D-01 -0.167569D-02 -0.154629D-02 -0.387371D-04 27 0.204072D+00 -0.135502D+00 0.359278D-02 -0.232786D-01 -0.206809D-03 28 -0.134766D+00 0.196446D+00 -0.175912D-02 -0.215941D-01 -0.298063D-01 26 27 28 26 0.000000D+00 27 0.194414D+00 0.000000D+00 28 0.194124D+00 0.870862D+01 0.000000D+00 Paramagnetic spin-orbit (PSO) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 -0.120197D+01 0.000000D+00 3 -0.338268D+00 -0.668490D+00 0.000000D+00 4 0.413226D-01 -0.795430D-02 0.790007D-02 0.000000D+00 5 -0.135421D-01 0.534137D-01 0.737297D-02 0.611050D-01 0.000000D+00 6 0.143151D-01 0.248593D-01 0.600511D-01 -0.236733D-01 0.621778D-01 7 -0.165848D+00 -0.114816D+00 -0.153474D+01 0.244237D-01 -0.567699D-01 8 0.150637D-01 0.278474D-01 -0.605655D-01 0.285087D-01 0.323113D-01 9 0.150362D-01 -0.876945D-02 -0.204072D+01 0.339135D-01 -0.886790D-01 10 -0.120477D+00 -0.312837D+00 -0.956713D-01 -0.196050D-01 0.141004D-01 11 0.282175D-01 -0.190822D-02 -0.447332D-02 0.315137D-01 0.750851D-02 12 -0.527102D-02 0.258804D-02 0.297664D-01 -0.289045D-02 0.943121D-02 13 -0.185776D-01 0.746605D-02 -0.102916D-01 -0.543278D-01 0.656949D-01 14 -0.101425D+01 -0.985414D-01 -0.164444D+00 -0.451810D-01 -0.533448D-01 15 -0.125470D+00 0.195196D-01 -0.414144D-01 -0.481767D-01 0.121243D-01 16 -0.138933D+00 -0.103090D+00 0.118621D-01 0.122377D-01 -0.599134D-01 17 0.356142D-01 0.233444D-01 0.155181D-01 0.143853D-01 0.941627D-02 18 0.475075D-01 0.110285D-01 0.221030D-01 0.191071D-01 -0.348532D-02 19 -0.386125D-01 -0.550562D-01 -0.360727D-03 0.228461D-01 -0.110280D+00 20 -0.136404D-01 0.406131D-02 -0.399659D-02 0.107113D-01 0.981263D-03 21 0.216028D-01 0.226113D-01 0.182705D-01 0.206925D-01 0.216801D-01 22 0.202318D-01 0.779347D-02 0.188529D-01 0.262690D-01 -0.528081D-02 23 -0.751725D-01 0.277524D-02 -0.302611D-01 -0.430480D-01 0.127560D-01 24 -0.224813D-02 0.141549D-01 -0.170129D-01 -0.408789D-02 0.201352D-01 25 -0.401121D-01 -0.324295D-01 -0.120721D+00 -0.266133D-01 0.131046D-01 26 -0.306061D-02 0.607493D-02 0.714554D-02 0.112709D-01 0.317946D-02 27 0.115566D-01 0.508364D-02 0.962396D-02 0.130961D-01 0.282472D-02 28 0.143919D-01 0.309919D-02 0.121125D-01 0.119232D-01 0.939692D-02 6 7 8 9 10 6 0.000000D+00 7 -0.936405D-01 0.000000D+00 8 -0.134803D-01 -0.126880D+00 0.000000D+00 9 -0.210286D+00 -0.179007D+02 -0.659709D+00 0.000000D+00 10 -0.111132D-01 0.149363D-01 0.228723D-01 0.295120D-01 0.000000D+00 11 -0.160167D-02 0.684729D-02 0.138593D-01 0.178557D-01 0.161658D+00 12 0.351752D-01 0.274575D-01 0.315449D-01 0.207610D-01 0.163880D+00 13 -0.430021D-01 0.170424D-01 0.175644D-01 0.154779D-01 0.159491D+00 14 0.134008D-01 -0.331420D-01 0.131938D-01 0.831840D-02 -0.388241D-02 15 0.155391D-02 0.114985D-01 0.336213D-02 0.510083D-01 0.162505D-01 16 0.301224D-01 -0.113875D-01 0.212809D-01 -0.345114D-01 -0.484126D-02 17 0.206759D-01 0.566154D-02 0.102844D-01 0.167014D-01 0.148256D-01 18 0.235333D-01 0.176008D-02 0.166489D-01 -0.123122D-01 0.111026D-01 19 0.308675D-01 -0.154946D-01 0.261084D-01 -0.517832D-01 -0.854335D-02 20 0.171491D-01 0.269806D-02 0.978818D-02 0.315178D-02 0.102341D-01 21 0.210026D-01 0.134199D-01 0.125004D-01 0.220456D-01 0.179667D-01 22 0.254419D-01 0.135502D-01 0.202932D-01 -0.797552D-02 0.103515D-01 23 -0.405919D-02 -0.167792D-01 -0.448623D-02 0.165088D-01 0.734447D-02 24 0.147665D-01 -0.177777D-02 0.102255D-01 0.208162D-01 0.135074D-01 25 -0.652967D-01 -0.444246D-01 -0.321886D-01 0.364242D-01 0.797103D-03 26 0.140292D-01 0.750378D-02 0.870416D-02 0.470166D-02 0.797159D-02 27 0.143814D-01 0.932707D-02 0.116720D-01 -0.908231D-02 0.798174D-02 28 0.138650D-01 0.102200D-01 0.953654D-02 0.101911D-01 0.959372D-02 11 12 13 14 15 11 0.000000D+00 12 0.784741D-01 0.000000D+00 13 0.751514D-01 0.744329D-01 0.000000D+00 14 0.186494D-01 -0.351218D-02 0.686487D-02 0.000000D+00 15 0.197657D-01 0.921781D-02 0.602162D-02 -0.326573D+01 0.000000D+00 16 0.968440D-02 -0.120849D-01 0.101146D-01 -0.349399D+01 -0.433132D-01 17 0.169924D-01 0.938594D-02 0.125449D-01 -0.476056D-01 -0.342691D+01 18 0.141597D-01 0.363664D-02 0.147488D-01 0.207282D+00 0.287082D-01 19 0.342346D-02 -0.238079D-01 0.136673D-01 -0.156200D+00 0.215817D-01 20 0.132048D-01 0.509983D-02 0.109335D-01 0.458080D-01 -0.278409D-01 21 0.193041D-01 0.151700D-01 0.152174D-01 0.217471D-01 -0.141820D+00 22 0.119103D-01 0.325893D-02 0.160880D-01 0.266239D-01 0.307515D-01 23 0.152219D-01 0.829078D-02 0.256459D-03 0.517805D-01 -0.192808D+01 24 0.179223D-01 0.130519D-01 0.918087D-02 0.688358D+00 -0.149864D+01 25 0.113767D-01 0.136105D-01 -0.618318D-02 -0.288996D+00 -0.129550D+01 26 0.999918D-02 0.473013D-02 0.916437D-02 -0.224621D-01 0.124970D+00 27 0.920429D-02 0.455041D-02 0.982649D-02 -0.251008D-01 0.205665D+00 28 0.114383D-01 0.773336D-02 0.966987D-02 -0.229075D-01 -0.169487D-01 16 17 18 19 20 16 0.000000D+00 17 -0.167176D-01 0.000000D+00 18 -0.363593D+01 -0.604890D-01 0.000000D+00 19 -0.212806D-02 0.267817D-01 -0.141225D+00 0.000000D+00 20 -0.390239D-01 -0.338044D+01 -0.326521D+01 0.246753D-01 0.000000D+00 21 0.368714D-01 -0.437395D-01 0.304834D-01 0.408042D-01 -0.133569D+00 22 -0.131547D+00 0.314407D-01 -0.253997D-01 -0.636133D-02 -0.125517D+00 23 0.563806D-01 0.251500D-01 -0.135404D-01 0.209956D-01 0.964752D-01 24 0.112092D+00 -0.303635D+00 0.344620D-01 0.295612D-01 -0.701543D-02 25 -0.665368D-02 0.625584D+00 0.452236D-01 0.174892D-01 0.107288D+00 26 0.124430D+00 0.154974D+00 0.157149D+00 0.203360D-01 -0.199031D+01 27 0.474279D-02 0.114511D+01 -0.211699D+00 0.116868D-01 -0.121751D+01 28 0.188562D+00 -0.222133D+00 0.115880D+01 0.315142D-01 -0.126186D+01 21 22 23 24 25 21 0.000000D+00 22 0.436542D-01 0.000000D+00 23 -0.583673D-01 0.218305D-01 0.000000D+00 24 -0.578614D-01 0.222721D-01 -0.249506D+02 0.000000D+00 25 0.329617D-02 0.190615D-01 -0.254838D+02 -0.316211D+02 0.000000D+00 26 -0.630046D-01 -0.583053D-01 -0.845786D-02 -0.582943D-02 -0.241840D-01 27 -0.150706D-01 -0.602501D-01 -0.378140D-01 0.137663D-02 -0.102438D+00 28 -0.621918D-01 -0.109546D-01 -0.122945D-01 -0.192767D-01 0.512405D-02 26 27 28 26 0.000000D+00 27 -0.247637D+02 0.000000D+00 28 -0.247339D+02 -0.307091D+02 0.000000D+00 Paramagnetic spin-orbit (PSO) contribution to J (Hz): 1 2 3 4 5 1 0.000000D+00 2 -0.237212D+01 0.000000D+00 3 -0.667581D+00 -0.131928D+01 0.000000D+00 4 0.324255D+00 -0.624166D-01 0.619911D-01 0.000000D+00 5 -0.106264D+00 0.419132D+00 0.578550D-01 0.190647D+01 0.000000D+00 6 0.112329D+00 0.195068D+00 0.471216D+00 -0.738606D+00 0.193995D+01 7 -0.327305D+00 -0.226592D+00 -0.302886D+01 0.191651D+00 -0.445468D+00 8 0.118203D+00 0.218516D+00 -0.475251D+00 0.889469D+00 0.100811D+01 9 -0.160012D-01 0.933228D-02 0.217170D+01 -0.143497D+00 0.375225D+00 10 -0.237764D+00 -0.617392D+00 -0.188810D+00 -0.153839D+00 0.110645D+00 11 0.221420D+00 -0.149736D-01 -0.351017D-01 0.983227D+00 0.234265D+00 12 -0.413612D-01 0.203081D-01 0.233574D+00 -0.901819D-01 0.294253D+00 13 -0.145777D+00 0.585854D-01 -0.807569D-01 -0.169502D+01 0.204968D+01 14 -0.200164D+01 -0.194474D+00 -0.324534D+00 -0.354531D+00 -0.418591D+00 15 -0.247619D+00 0.385224D-01 -0.817324D-01 -0.378038D+00 0.951386D-01 16 -0.274188D+00 -0.203452D+00 0.234101D-01 0.960284D-01 -0.470135D+00 17 0.702854D-01 0.460708D-01 0.306253D-01 0.112880D+00 0.738886D-01 18 0.937572D-01 0.217651D-01 0.436207D-01 0.149932D+00 -0.273490D-01 19 -0.302989D+00 -0.432021D+00 -0.283059D-02 0.712797D+00 -0.344073D+01 20 -0.269196D-01 0.801510D-02 -0.788737D-02 0.840503D-01 0.769988D-02 21 0.169515D+00 0.177429D+00 0.143367D+00 0.645606D+00 0.676419D+00 22 0.158757D+00 0.611546D-01 0.147937D+00 0.819591D+00 -0.164761D+00 23 -0.426387D-01 0.157415D-02 -0.171645D-01 -0.970855D-01 0.287685D-01 24 0.239242D-02 -0.150634D-01 0.181048D-01 0.172970D-01 -0.851975D-01 25 0.426865D-01 0.345108D-01 0.128469D+00 0.112608D+00 -0.554492D-01 26 -0.173601D-02 0.344577D-02 0.405304D-02 0.254190D-01 0.717059D-02 27 -0.122983D-01 -0.540991D-02 -0.102416D-01 -0.554132D-01 -0.119522D-01 28 -0.153156D-01 -0.329810D-02 -0.128899D-01 -0.504503D-01 -0.397609D-01 6 7 8 9 10 6 0.000000D+00 7 -0.734788D+00 0.000000D+00 8 -0.420585D+00 -0.995615D+00 0.000000D+00 9 0.889779D+00 0.190495D+02 0.279141D+01 0.000000D+00 10 -0.872039D-01 0.294771D-01 0.179477D+00 -0.314061D-01 0.000000D+00 11 -0.499720D-01 0.537300D-01 0.432409D+00 -0.755524D-01 0.126852D+01 12 0.109747D+01 0.215456D+00 0.984200D+00 -0.878455D-01 0.128595D+01 13 -0.134166D+01 0.133730D+00 0.548008D+00 -0.654913D-01 0.125151D+01 14 0.105155D+00 -0.654066D-01 0.103531D+00 -0.885228D-02 -0.766204D-02 15 0.121934D-01 0.226925D-01 0.263823D-01 -0.542820D-01 0.320708D-01 16 0.236368D+00 -0.224735D-01 0.166989D+00 0.367264D-01 -0.955435D-02 17 0.162242D+00 0.111732D-01 0.807003D-01 -0.177733D-01 0.292587D-01 18 0.184663D+00 0.347355D-02 0.130642D+00 0.131024D-01 0.219112D-01 19 0.963066D+00 -0.121584D+00 0.814580D+00 0.219109D+00 -0.670389D-01 20 0.134567D+00 0.532470D-02 0.768069D-01 -0.335406D-02 0.201973D-01 21 0.655281D+00 0.105304D+00 0.390013D+00 -0.932810D-01 0.140983D+00 22 0.793787D+00 0.106327D+00 0.633146D+00 0.337466D-01 0.812269D-01 23 -0.915463D-02 -0.951737D-02 -0.101177D-01 -0.504935D-02 0.416587D-02 24 -0.624811D-01 0.189186D-02 -0.432668D-01 0.119451D-01 -0.143744D-01 25 0.276288D+00 0.472758D-01 0.136199D+00 0.209015D-01 -0.848261D-03 26 0.316399D-01 0.425624D-02 0.196304D-01 -0.143803D-02 0.452158D-02 27 -0.608515D-01 -0.992569D-02 -0.493873D-01 -0.521176D-02 -0.849402D-02 28 -0.586666D-01 -0.108759D-01 -0.403517D-01 0.584803D-02 -0.102095D-01 11 12 13 14 15 11 0.000000D+00 12 0.244839D+01 0.000000D+00 13 0.234472D+01 0.232230D+01 0.000000D+00 14 0.146340D+00 -0.275598D-01 0.538679D-01 0.000000D+00 15 0.155099D+00 0.723313D-01 0.472511D-01 -0.644500D+01 0.000000D+00 16 0.759926D-01 -0.948291D-01 0.793682D-01 -0.689548D+01 -0.854797D-01 17 0.133338D+00 0.736506D-01 0.984387D-01 -0.939508D-01 -0.676310D+01 18 0.111110D+00 0.285363D-01 0.115732D+00 0.409077D+00 0.566563D-01 19 0.106812D+00 -0.742806D+00 0.426418D+00 -0.122568D+01 0.169349D+00 20 0.103617D+00 0.400179D-01 0.857942D-01 0.904032D-01 -0.549446D-01 21 0.602288D+00 0.473302D+00 0.474781D+00 0.170647D+00 -0.111285D+01 22 0.371602D+00 0.101678D+00 0.501944D+00 0.208916D+00 0.241304D+00 23 0.343298D-01 0.186981D-01 0.578388D-03 0.293705D-01 -0.109363D+01 24 -0.758341D-01 -0.552264D-01 -0.388468D-01 -0.732537D+00 0.159483D+01 25 -0.481380D-01 -0.575896D-01 0.261627D-01 0.307544D+00 0.137865D+01 26 0.225510D-01 0.106678D-01 0.206683D-01 -0.127408D-01 0.708845D-01 27 -0.389459D-01 -0.192540D-01 -0.415786D-01 0.267118D-01 -0.218865D+00 28 -0.483986D-01 -0.327219D-01 -0.409159D-01 0.243777D-01 0.180365D-01 16 17 18 19 20 16 0.000000D+00 17 -0.329926D-01 0.000000D+00 18 -0.717560D+01 -0.119376D+00 0.000000D+00 19 -0.166987D-01 0.210153D+00 -0.110818D+01 0.000000D+00 20 -0.770146D-01 -0.667138D+01 -0.644398D+01 0.193625D+00 0.000000D+00 21 0.289326D+00 -0.343220D+00 0.239200D+00 0.127309D+01 -0.104810D+01 22 -0.103223D+01 0.246712D+00 -0.199309D+00 -0.198473D+00 -0.984918D+00 23 0.319798D-01 0.142654D-01 -0.768026D-02 0.473510D-01 0.547219D-01 24 -0.119286D+00 0.323123D+00 -0.366738D-01 -0.125081D+00 0.746568D-02 25 0.708072D-02 -0.665735D+00 -0.481261D-01 -0.740016D-01 -0.114174D+00 26 0.705783D-01 0.879034D-01 0.891368D-01 0.458634D-01 -0.112893D+01 27 -0.504718D-02 -0.121861D+01 0.225286D+00 -0.494502D-01 0.129566D+01 28 -0.200664D+00 0.236389D+00 -0.123318D+01 -0.133345D+00 0.134285D+01 21 22 23 24 25 21 0.000000D+00 22 0.136201D+01 0.000000D+00 23 -0.131635D+00 0.492340D-01 0.000000D+00 24 0.244828D+00 -0.942393D-01 0.763132D+01 0.000000D+00 25 -0.139470D-01 -0.806546D-01 0.779440D+01 -0.181453D+02 0.000000D+00 26 -0.142093D+00 -0.131495D+00 -0.137882D-02 0.178297D-02 0.739684D-02 27 0.637680D-01 0.254935D+00 0.115657D-01 0.789958D-03 -0.587829D-01 28 0.263151D+00 0.463520D-01 0.376037D-02 -0.110617D-01 0.294037D-02 26 27 28 26 0.000000D+00 27 0.757416D+01 0.000000D+00 28 0.756505D+01 -0.176220D+02 0.000000D+00 Diamagnetic spin-orbit (DSO) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.155092D+00 0.000000D+00 3 0.158040D+00 0.148040D+00 0.000000D+00 4 0.175506D+00 -0.373315D-02 0.134509D-01 0.000000D+00 5 0.141567D-02 0.161081D+00 0.543750D-02 -0.750491D-01 0.000000D+00 6 0.400285D-02 -0.135330D-01 0.153946D+00 0.334609D-01 -0.748279D-01 7 0.312564D-01 0.216574D-01 0.164415D+00 -0.299998D-01 0.283200D-01 8 -0.295403D-01 -0.423228D-01 -0.217213D-02 -0.342551D-01 -0.434965D-01 9 0.962913D-02 0.134684D-01 -0.144369D-01 -0.449116D-01 0.536221D-01 10 0.112144D-01 0.120452D+00 0.924758D-02 0.212116D-01 -0.198297D-01 11 -0.418463D-01 -0.275282D-02 -0.985446D-03 -0.384660D-01 -0.734951D-02 12 -0.122493D-02 -0.111178D-02 -0.437945D-01 0.318678D-02 -0.970226D-02 13 0.266226D-01 -0.362230D-02 0.221753D-01 0.665944D-01 -0.815434D-01 14 0.191033D+00 0.324549D-01 0.386068D-01 0.269742D-01 0.383943D-01 15 0.480563D-01 -0.114726D-01 0.142750D-01 0.359160D-01 -0.123917D-01 16 0.365861D-01 0.382459D-01 0.361409D-02 -0.250972D-01 0.663374D-01 17 -0.122311D-01 -0.192291D-01 -0.139264D-01 -0.169876D-01 -0.156212D-01 18 -0.129400D-01 -0.614645D-02 -0.156104D-01 -0.263322D-01 0.756283D-02 19 0.374657D-01 0.678819D-01 0.269249D-02 -0.279258D-01 0.132178D+00 20 -0.729801D-02 -0.102431D-01 -0.114166D-01 -0.162341D-01 -0.452263D-02 21 -0.268712D-01 -0.279021D-01 -0.223470D-01 -0.251207D-01 -0.267743D-01 22 -0.235941D-01 -0.852511D-02 -0.216653D-01 -0.323272D-01 0.716550D-02 23 0.520685D-01 -0.109277D-01 0.132961D-01 0.590857D-01 -0.184702D-01 24 -0.213956D-01 -0.301836D-01 -0.262320D-01 -0.935772D-02 -0.323330D-01 25 0.610810D-01 -0.721958D-02 0.527487D-01 0.665911D-01 -0.221481D-01 26 -0.104473D-01 -0.964055D-02 -0.114632D-01 -0.145230D-01 -0.516816D-02 27 -0.168025D-01 -0.112823D-01 -0.162040D-01 -0.208896D-01 -0.508037D-02 28 -0.176104D-01 -0.173630D-01 -0.162690D-01 -0.180351D-01 -0.160461D-01 6 7 8 9 10 6 0.000000D+00 7 0.293374D-02 0.000000D+00 8 0.172344D-01 0.140974D+00 0.000000D+00 9 -0.693481D-01 0.708257D-01 -0.800703D-01 0.000000D+00 10 0.134898D-01 -0.177812D-01 -0.282824D-01 -0.232920D-01 0.000000D+00 11 0.180634D-02 -0.549229D-02 -0.167445D-01 -0.139507D-01 0.819226D-01 12 -0.428518D-01 -0.320127D-01 -0.378249D-01 -0.245553D-01 0.826482D-01 13 0.531438D-01 -0.188117D-01 -0.205383D-01 -0.320470D-01 0.881137D-01 14 -0.236402D-01 0.447195D-01 -0.116466D-01 0.488013D-01 -0.944693D-02 15 -0.106392D-01 0.233467D-01 -0.146625D-02 0.200860D-01 -0.138975D-01 16 -0.346832D-01 0.777111D-02 -0.254789D-01 0.450272D-01 -0.240872D-02 17 -0.242958D-01 -0.310800D-02 -0.117074D-01 0.582376D-02 -0.179834D-01 18 -0.302170D-01 -0.994051D-02 -0.212504D-01 0.185314D-01 -0.130877D-01 19 -0.362160D-01 -0.174216D-02 -0.330206D-01 0.342363D-01 0.109137D-01 20 -0.224370D-01 -0.448444D-02 -0.127068D-01 0.129259D-01 -0.130538D-01 21 -0.253766D-01 -0.143324D-01 -0.152173D-01 -0.122025D-01 -0.219197D-01 22 -0.308044D-01 -0.199587D-01 -0.251333D-01 0.397475D-02 -0.125357D-01 23 -0.339909D-02 0.145167D-01 -0.132009D-02 0.106536D-02 -0.922969D-02 24 -0.253925D-01 -0.215443D-01 -0.226002D-01 -0.252176D-01 -0.197388D-01 25 0.486111D-01 0.412496D-01 0.292539D-01 0.654522D-03 -0.502646D-02 26 -0.171365D-01 -0.759767D-02 -0.104207D-01 0.425421D-02 -0.103157D-01 27 -0.206651D-01 -0.142660D-01 -0.159624D-01 -0.210440D-02 -0.114455D-01 28 -0.185150D-01 -0.131330D-01 -0.128680D-01 -0.803186D-02 -0.150369D-01 11 12 13 14 15 11 0.000000D+00 12 -0.823579D-01 0.000000D+00 13 -0.787108D-01 -0.777491D-01 0.000000D+00 14 -0.254078D-01 0.685941D-03 -0.102048D-01 0.000000D+00 15 -0.223823D-01 -0.954176D-02 -0.760640D-02 0.200557D+00 0.000000D+00 16 -0.142338D-01 0.109716D-01 -0.152877D-01 0.169289D+00 0.412055D-01 17 -0.215208D-01 -0.129190D-01 -0.157592D-01 0.285701D-01 0.181206D+00 18 -0.167258D-01 -0.384451D-02 -0.181677D-01 0.228934D-01 0.341354D-01 19 -0.353543D-02 0.287248D-01 -0.158822D-01 -0.476750D-03 -0.382682D-01 20 -0.164373D-01 -0.718493D-02 -0.140013D-01 0.396756D-01 0.485815D-01 21 -0.232963D-01 -0.185104D-01 -0.183627D-01 -0.398360D-01 -0.767958D-03 22 -0.140444D-01 -0.373230D-02 -0.192207D-01 -0.410693D-01 -0.350771D-01 23 -0.185673D-01 -0.916209D-02 0.877894D-03 0.572525D-01 0.234401D+00 24 -0.240573D-01 -0.170273D-01 -0.118379D-01 -0.332185D-01 -0.101970D-02 25 -0.138952D-01 -0.132156D-01 0.119636D-01 0.287082D-01 0.454308D-02 26 -0.122486D-01 -0.613497D-02 -0.111740D-01 -0.506145D-02 -0.146280D-02 27 -0.122623D-01 -0.684506D-02 -0.137063D-01 -0.203484D-01 -0.276211D-01 28 -0.159931D-01 -0.123066D-01 -0.139101D-01 -0.208983D-01 -0.124491D-01 16 17 18 19 20 16 0.000000D+00 17 0.224788D-01 0.000000D+00 18 0.140237D+00 0.146677D-01 0.000000D+00 19 0.141689D+00 -0.415732D-01 -0.197346D-01 0.000000D+00 20 0.298894D-01 0.176424D+00 0.168565D+00 -0.407671D-01 0.000000D+00 21 -0.418886D-01 0.158063D+00 -0.507542D-01 -0.518047D-01 -0.450996D-02 22 -0.255430D-01 -0.514036D-01 0.134522D+00 0.551134D-02 -0.910773D-02 23 -0.826670D-02 0.565858D-01 -0.105936D-01 -0.259604D-01 -0.676015D-03 24 -0.315632D-01 0.293216D-01 -0.255623D-01 -0.381773D-01 -0.128781D-01 25 -0.222619D-01 -0.365869D-01 -0.260198D-01 -0.283018D-01 -0.260006D-01 26 -0.103585D-01 0.456771D-01 0.395616D-01 -0.225180D-01 0.224179D+00 27 -0.190564D-01 -0.469355D-01 0.226789D-01 -0.172184D-01 -0.773591D-02 28 -0.338518D-01 0.284700D-01 -0.494937D-01 -0.374719D-01 -0.783485D-02 21 22 23 24 25 21 0.000000D+00 22 -0.554514D-01 0.000000D+00 23 0.456062D-01 -0.281631D-01 0.000000D+00 24 0.627956D-01 -0.328683D-01 0.157467D+00 0.000000D+00 25 -0.392347D-01 -0.330172D-01 0.164438D+00 -0.788848D-01 0.000000D+00 26 0.325135D-01 0.270865D-01 -0.224236D-02 -0.406677D-02 -0.194563D-01 27 -0.510392D-01 0.569185D-01 -0.213282D-01 -0.238327D-01 -0.269173D-01 28 0.636854D-01 -0.540713D-01 -0.170462D-02 0.511970D-02 -0.202572D-01 26 27 28 26 0.000000D+00 27 0.150480D+00 0.000000D+00 28 0.151162D+00 -0.864502D-01 0.000000D+00 Diamagnetic spin-orbit (DSO) contribution to J (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.306078D+00 0.000000D+00 3 0.311896D+00 0.292161D+00 0.000000D+00 4 0.137718D+01 -0.292936D-01 0.105548D+00 0.000000D+00 5 0.111086D-01 0.126399D+01 0.426675D-01 -0.234153D+01 0.000000D+00 6 0.314100D-01 -0.106192D+00 0.120800D+01 0.104398D+01 -0.233463D+01 7 0.616852D-01 0.427414D-01 0.324477D+00 -0.235406D+00 0.222224D+00 8 -0.231800D+00 -0.332103D+00 -0.170445D-01 -0.106876D+01 -0.135709D+01 9 -0.102471D-01 -0.143328D-01 0.153635D-01 0.190033D+00 -0.226890D+00 10 0.221318D-01 0.237716D+00 0.182503D-01 0.166446D+00 -0.155602D+00 11 -0.328363D+00 -0.216011D-01 -0.773270D-02 -0.120014D+01 -0.229304D+00 12 -0.961189D-02 -0.872405D-02 -0.343651D+00 0.994274D-01 -0.302710D+00 13 0.208905D+00 -0.284238D-01 0.174007D+00 0.207774D+01 -0.254415D+01 14 0.377009D+00 0.640505D-01 0.761914D-01 0.211664D+00 0.301276D+00 15 0.948403D-01 -0.226414D-01 0.281721D-01 0.281829D+00 -0.972366D-01 16 0.722036D-01 0.754792D-01 0.713250D-02 -0.196935D+00 0.520543D+00 17 -0.241384D-01 -0.379491D-01 -0.274841D-01 -0.133300D+00 -0.122578D+00 18 -0.255375D-01 -0.121302D-01 -0.308075D-01 -0.206626D+00 0.593448D-01 19 0.293990D+00 0.532663D+00 0.211277D-01 -0.871283D+00 0.412394D+01 20 -0.144028D-01 -0.202150D-01 -0.225309D-01 -0.127387D+00 -0.354886D-01 21 -0.210855D+00 -0.218945D+00 -0.175355D+00 -0.783764D+00 -0.835357D+00 22 -0.185141D+00 -0.668957D-01 -0.170005D+00 -0.100861D+01 0.223563D+00 23 0.295339D-01 -0.619831D-02 0.754174D-02 0.133255D+00 -0.416554D-01 24 0.227688D-01 0.321208D-01 0.279156D-01 0.395951D-01 0.136810D+00 25 -0.650012D-01 0.768294D-02 -0.561341D-01 -0.281765D+00 0.937147D-01 26 -0.592585D-02 -0.546824D-02 -0.650205D-02 -0.327534D-01 -0.116557D-01 27 0.178809D-01 0.120064D-01 0.172439D-01 0.883898D-01 0.214964D-01 28 0.187406D-01 0.184773D-01 0.173131D-01 0.763116D-01 0.678953D-01 6 7 8 9 10 6 0.000000D+00 7 0.230208D-01 0.000000D+00 8 0.537713D+00 0.110621D+01 0.000000D+00 9 0.293431D+00 -0.753713D-01 0.338799D+00 0.000000D+00 10 0.105853D+00 -0.350917D-01 -0.221929D+00 0.247869D-01 0.000000D+00 11 0.563578D-01 -0.430975D-01 -0.522426D+00 0.590294D-01 0.642839D+00 12 -0.133697D+01 -0.251201D+00 -0.118013D+01 0.103900D+00 0.648532D+00 13 0.165808D+01 -0.147613D+00 -0.640793D+00 0.135600D+00 0.691419D+00 14 -0.185502D+00 0.882550D-01 -0.913898D-01 -0.519334D-01 -0.186437D-01 15 -0.834850D-01 0.460753D-01 -0.115055D-01 -0.213751D-01 -0.274270D-01 16 -0.272156D+00 0.153365D-01 -0.199930D+00 -0.479170D-01 -0.475366D-02 17 -0.190647D+00 -0.613372D-02 -0.918672D-01 -0.619754D-02 -0.354907D-01 18 -0.237110D+00 -0.196178D-01 -0.166750D+00 -0.197208D-01 -0.258289D-01 19 -0.112994D+01 -0.136705D-01 -0.103024D+01 -0.144863D+00 0.856391D-01 20 -0.176061D+00 -0.885015D-02 -0.997091D-01 -0.137555D-01 -0.257619D-01 21 -0.791749D+00 -0.112465D+00 -0.474779D+00 0.516322D-01 -0.172002D+00 22 -0.961096D+00 -0.156614D+00 -0.784157D+00 -0.168182D-01 -0.983663D-01 23 -0.766592D-02 0.823407D-02 -0.297717D-02 -0.325848D-03 -0.523519D-02 24 0.107442D+00 0.229270D-01 0.956276D-01 -0.144708D-01 0.210057D-01 25 -0.205687D+00 -0.438970D-01 -0.123781D+00 0.375589D-03 0.534906D-02 26 -0.386476D-01 -0.430949D-02 -0.235016D-01 -0.130118D-02 -0.585121D-02 27 0.874397D-01 0.151816D-01 0.675414D-01 -0.120758D-02 0.121801D-01 28 0.783421D-01 0.139759D-01 0.544482D-01 -0.460897D-02 0.160019D-01 11 12 13 14 15 11 0.000000D+00 12 -0.256956D+01 0.000000D+00 13 -0.245577D+01 -0.242577D+01 0.000000D+00 14 -0.199373D+00 0.538251D-02 -0.800758D-01 0.000000D+00 15 -0.175632D+00 -0.748733D-01 -0.596867D-01 0.395805D+00 0.000000D+00 16 -0.111691D+00 0.860932D-01 -0.119961D+00 0.334096D+00 0.813201D-01 17 -0.168872D+00 -0.101374D+00 -0.123661D+00 0.563838D-01 0.357614D+00 18 -0.131246D+00 -0.301675D-01 -0.142560D+00 0.451806D-01 0.673671D-01 19 -0.110305D+00 0.896211D+00 -0.495525D+00 -0.374101D-02 -0.300287D+00 20 -0.128982D+00 -0.563795D-01 -0.109867D+00 0.783008D-01 0.958768D-01 21 -0.726845D+00 -0.577523D+00 -0.572917D+00 -0.312589D+00 -0.602609D-02 22 -0.438183D+00 -0.116448D+00 -0.599683D+00 -0.322267D+00 -0.275247D+00 23 -0.418744D-01 -0.206631D-01 0.197990D-02 0.324743D-01 0.132955D+00 24 0.101793D+00 0.720473D-01 0.500893D-01 0.353505D-01 0.108514D-02 25 0.587942D-01 0.559188D-01 -0.506214D-01 -0.305507D-01 -0.483466D-02 26 -0.276241D-01 -0.138361D-01 -0.252006D-01 -0.287092D-02 -0.829719D-03 27 0.518852D-01 0.289633D-01 0.579950D-01 0.216544D-01 0.293939D-01 28 0.676712D-01 0.520726D-01 0.588575D-01 0.222396D-01 0.132481D-01 16 17 18 19 20 16 0.000000D+00 17 0.443625D-01 0.000000D+00 18 0.276761D+00 0.289470D-01 0.000000D+00 19 0.111182D+01 -0.326221D+00 -0.154855D+00 0.000000D+00 20 0.589874D-01 0.348177D+00 0.332668D+00 -0.319896D+00 0.000000D+00 21 -0.328696D+00 0.124031D+01 -0.398263D+00 -0.161630D+01 -0.353892D-01 22 -0.200434D+00 -0.403359D+00 0.105558D+01 0.171954D+00 -0.714675D-01 23 -0.468897D-02 0.320962D-01 -0.600884D-02 -0.585480D-01 -0.383444D-03 24 0.335890D-01 -0.312035D-01 0.272029D-01 0.161538D+00 0.137046D-01 25 0.236907D-01 0.389351D-01 0.276898D-01 0.119753D+00 0.276694D-01 26 -0.587545D-02 0.259086D-01 0.224398D-01 -0.507845D-01 0.127157D+00 27 0.202795D-01 0.499478D-01 -0.241345D-01 0.728559D-01 0.823241D-02 28 0.360244D-01 -0.302972D-01 0.526703D-01 0.158554D+00 0.833769D-02 21 22 23 24 25 21 0.000000D+00 22 -0.173008D+01 0.000000D+00 23 0.102855D+00 -0.635159D-01 0.000000D+00 24 -0.265705D+00 0.139075D+00 -0.481625D-01 0.000000D+00 25 0.166013D+00 0.139705D+00 -0.502944D-01 -0.452670D-01 0.000000D+00 26 0.733273D-01 0.610878D-01 -0.365556D-03 0.124385D-02 0.595085D-02 27 0.215961D+00 -0.240838D+00 0.652338D-02 -0.136760D-01 -0.154461D-01 28 -0.269470D+00 0.228790D+00 0.521369D-03 0.293787D-02 -0.116243D-01 26 27 28 26 0.000000D+00 27 -0.460255D-01 0.000000D+00 28 -0.462340D-01 -0.496083D-01 0.000000D+00 Total nuclear spin-spin coupling K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.935275D+01 0.000000D+00 3 0.253711D+01 0.571891D+01 0.000000D+00 4 0.216449D+02 -0.929707D-01 -0.351603D+00 0.000000D+00 5 -0.240817D+00 0.210132D+02 -0.252729D+00 0.259607D+00 0.000000D+00 6 -0.186786D+00 -0.104108D+00 0.222016D+02 0.347060D+00 0.167553D+00 7 -0.112377D+01 -0.625156D+00 0.264404D+02 0.374678D+00 0.616205D+00 8 0.850798D-01 0.212739D+00 0.418375D+01 -0.165683D-02 -0.559197D-02 9 0.310487D+00 0.801151D+00 -0.501514D+00 -0.510743D-02 -0.460692D-01 10 -0.316562D-01 0.219617D+02 -0.298580D+00 0.641441D+00 0.199276D+00 11 0.149500D+01 -0.501981D+00 0.199430D+00 -0.233796D-01 0.108157D+00 12 0.109048D+00 -0.377022D+00 0.130885D+01 -0.129928D-01 0.101532D+00 13 0.426314D+00 -0.768969D+00 0.308567D+00 0.369100D-02 0.423509D+00 14 0.296097D+02 -0.104140D+00 -0.100297D+01 -0.140159D+00 0.582743D+00 15 0.745533D+00 0.104953D+01 0.261696D+00 0.361379D+00 -0.499549D-01 16 0.129934D+01 0.230827D+01 0.849150D+00 0.477053D+00 0.201773D-01 17 0.115592D+01 0.924218D-01 -0.229525D+00 -0.122812D+00 -0.396966D-02 18 0.202682D+01 0.240468D+00 -0.135872D+00 -0.365658D-01 -0.278051D-03 19 0.623409D+00 0.418037D-01 -0.405490D-01 -0.306191D-01 -0.285313D-04 20 -0.485609D+00 0.639431D-01 0.252402D+00 0.119602D+00 0.592217D-02 21 0.132873D+00 0.277359D-01 0.135617D-01 0.526990D-02 -0.540544D-02 22 0.312551D-01 -0.493274D-02 0.254702D-01 0.121300D-01 0.500994D-02 23 0.282570D+00 -0.143362D+00 -0.781573D-01 -0.218571D-01 0.629694D-02 24 -0.635161D-02 0.229006D-01 -0.328089D-02 0.776979D-01 -0.100514D-01 25 0.145225D+01 0.773620D+00 0.959221D+00 0.194103D+00 0.133852D+00 26 0.168939D+00 0.147612D-01 -0.125478D+00 -0.668090D-01 0.357794D-03 27 -0.787716D-02 -0.115307D-01 0.217932D-01 0.578795D-02 -0.218566D-02 28 -0.256285D-01 -0.126790D-01 0.275558D-01 0.141752D-01 -0.717693D-02 6 7 8 9 10 6 0.000000D+00 7 0.461787D+00 0.000000D+00 8 0.749868D-01 0.232297D+02 0.000000D+00 9 0.439792D+00 -0.298688D+02 0.132701D+01 0.000000D+00 10 0.625817D+00 0.510186D+00 -0.741234D-03 0.889071D-01 0.000000D+00 11 -0.865805D-02 -0.843631D-02 0.272566D-04 0.224145D-01 0.168848D+02 12 -0.258919D-01 0.754088D-01 0.136460D-01 0.400632D-01 0.167757D+02 13 0.248905D-02 -0.193089D-01 -0.295356D-02 0.231443D-01 0.167250D+02 14 0.238307D+00 0.110643D+01 -0.101796D-03 0.197794D+00 0.637291D+00 15 -0.235338D-01 0.131355D-01 0.184569D-01 0.367570D-01 0.378380D-01 16 0.948541D-01 -0.618528D-01 -0.599568D-02 0.704320D+00 0.216852D-01 17 0.390886D-02 0.494318D-01 -0.201921D-02 0.586950D-01 0.898509D-02 18 0.397093D-01 0.136184D-01 0.174075D-02 0.905343D-01 -0.183312D-01 19 0.149065D-02 -0.499162D-02 -0.309087D-02 0.811889D-01 -0.502919D-02 20 -0.169556D-01 -0.273374D-01 -0.109925D-02 -0.326281D-01 0.141582D-01 21 -0.487869D-02 0.865424D-03 -0.224805D-02 0.143052D-02 0.165618D-02 22 -0.636131D-02 -0.790902D-02 -0.660214D-02 -0.174072D-01 -0.139338D-02 23 -0.213722D-02 0.105322D-01 -0.107565D-01 0.185744D-01 -0.223026D-01 24 -0.276552D-01 -0.347998D-01 -0.155176D-01 -0.350765D-02 0.191547D-02 25 0.487303D-01 0.697060D-01 0.292634D-01 0.357346D-01 -0.223064D-01 26 0.267762D-02 0.119862D-01 -0.309997D-02 0.183018D-02 -0.924837D-02 27 -0.949686D-02 -0.101706D-01 -0.278655D-02 -0.275490D-01 -0.312601D-04 28 -0.866805D-02 -0.129419D-01 0.194560D-02 0.828772D-02 -0.397801D-02 11 12 13 14 15 11 0.000000D+00 12 -0.460802D+00 0.000000D+00 13 -0.455059D+00 -0.469213D+00 0.000000D+00 14 0.121530D+00 -0.133596D-01 -0.244348D-01 0.000000D+00 15 0.689522D-01 0.139064D-01 0.415386D-02 0.361133D+02 0.000000D+00 16 0.330985D-02 0.752243D-02 0.871111D-02 0.315975D+02 0.167079D+01 17 0.405313D-02 -0.127003D-02 -0.588586D-02 0.368893D+00 0.373164D+02 18 -0.718140D-02 0.222710D-02 -0.175846D-02 -0.459820D+00 0.336895D+01 19 0.650235D-03 0.529213D-02 -0.233534D-02 0.178118D+00 0.126080D+01 20 0.203574D-03 -0.359252D-02 -0.178290D-03 0.345336D+01 0.201279D+01 21 -0.100694D-02 -0.317325D-02 -0.300033D-02 0.653214D+00 -0.539324D+00 22 -0.202991D-02 -0.696955D-03 -0.300047D-02 0.104440D+01 -0.180325D+00 23 -0.639359D-02 0.142960D-02 -0.121883D-02 0.252923D+01 0.187067D+02 24 -0.604885D-02 -0.237844D-02 0.179332D-02 0.107526D+01 0.205255D+01 25 -0.890516D-03 0.314412D-02 0.903646D-02 -0.156805D+00 0.197543D+01 26 -0.431923D-02 -0.295932D-03 -0.233395D-02 -0.750117D+00 0.348963D+01 27 -0.269544D-02 -0.261443D-02 -0.390499D-02 0.477076D+00 0.219373D+00 28 -0.354446D-02 -0.504107D-02 -0.377205D-02 0.646373D+00 -0.275244D+00 16 17 18 19 20 16 0.000000D+00 17 0.273746D+01 0.000000D+00 18 0.304561D+02 0.632677D+00 0.000000D+00 19 0.223739D+02 -0.159224D+00 0.274252D+00 0.000000D+00 20 0.526073D+00 0.374116D+02 0.352316D+02 0.137260D+01 0.000000D+00 21 -0.305626D-01 0.230449D+02 0.659684D+00 0.488074D-02 -0.606113D+00 22 0.173264D+00 0.616338D+00 0.226519D+02 0.329547D+00 -0.435932D+00 23 0.286560D+01 0.337768D+01 -0.615268D+00 0.333205D+00 0.343610D+01 24 0.127128D+00 0.156745D+01 0.449550D+00 0.154595D-01 -0.161710D+00 25 -0.244347D+00 0.933381D+00 0.339335D+00 -0.307657D-02 0.286835D-01 26 0.293886D+01 0.321903D+01 0.255753D+01 0.244244D+00 0.198358D+02 27 -0.146386D+00 0.183287D+01 0.176556D+01 0.809532D-02 0.261587D+01 28 0.976337D-01 0.189066D+01 0.172571D+01 0.345359D-01 0.239710D+01 21 22 23 24 25 21 0.000000D+00 22 0.703669D-01 0.000000D+00 23 0.850819D+00 0.525804D-01 0.000000D+00 24 0.297238D-01 -0.233314D-01 -0.107063D+03 0.000000D+00 25 -0.121827D+00 -0.265376D-01 -0.107248D+03 -0.133206D+02 0.000000D+00 26 0.706887D+00 0.589594D+00 0.518262D+00 0.118339D-01 0.566605D-01 27 -0.170399D+00 0.293524D-01 -0.226555D-01 -0.705539D-01 -0.123431D+00 28 0.172934D-01 -0.165328D+00 0.169293D-01 -0.577689D-01 -0.790547D-01 26 27 28 26 0.000000D+00 27 -0.106292D+03 0.000000D+00 28 -0.106477D+03 -0.128239D+02 0.000000D+00 Total nuclear spin-spin coupling J (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.184579D+02 0.000000D+00 3 0.500704D+01 0.112864D+02 0.000000D+00 4 0.169846D+03 -0.729532D+00 -0.275899D+01 0.000000D+00 5 -0.188966D+01 0.164888D+03 -0.198314D+01 0.809973D+01 0.000000D+00 6 -0.146569D+01 -0.816925D+00 0.174214D+03 0.108283D+02 0.522765D+01 7 -0.221779D+01 -0.123376D+01 0.521808D+02 0.294006D+01 0.483530D+01 8 0.667613D+00 0.166935D+01 0.328295D+02 -0.516931D-01 -0.174469D+00 9 -0.330414D+00 -0.852570D+00 0.533702D+00 0.216110D-01 0.194931D+00 10 -0.624744D-01 0.433420D+02 -0.589255D+00 0.503333D+01 0.156370D+01 11 0.117311D+02 -0.393900D+01 0.156491D+01 -0.729443D+00 0.337449D+01 12 0.855692D+00 -0.295845D+01 0.102704D+02 -0.405375D+00 0.316778D+01 13 0.334524D+01 -0.603403D+01 0.242130D+01 0.115159D+00 0.132135D+02 14 0.584355D+02 -0.205523D+00 -0.197939D+01 -0.109981D+01 0.457273D+01 15 0.147133D+01 0.207127D+01 0.516465D+00 0.283571D+01 -0.391992D+00 16 0.256427D+01 0.455542D+01 0.167582D+01 0.374339D+01 0.158329D+00 17 0.228124D+01 0.182397D+00 -0.452973D+00 -0.963690D+00 -0.311496D-01 18 0.399997D+01 0.474569D+00 -0.268148D+00 -0.286928D+00 -0.218184D-02 19 0.489183D+01 0.328029D+00 -0.318184D+00 -0.955315D+00 -0.890175D-03 20 -0.958362D+00 0.126193D+00 0.498122D+00 0.938506D+00 0.464707D-01 21 0.104264D+01 0.217641D+00 0.106417D+00 0.164421D+00 -0.168650D+00 22 0.245256D+00 -0.387067D-01 0.199862D+00 0.378454D+00 0.156310D+00 23 0.160277D+00 -0.813165D-01 -0.443318D-01 -0.492940D-01 0.142014D-01 24 0.675926D-02 -0.243704D-01 0.349146D-02 -0.328761D+00 0.425303D-01 25 -0.154546D+01 -0.823272D+00 -0.102078D+01 -0.821301D+00 -0.566365D+00 26 0.958243D-01 0.837273D-02 -0.711726D-01 -0.150673D+00 0.806927D-03 27 0.838272D-02 0.122707D-01 -0.231919D-01 -0.244904D-01 0.924811D-02 28 0.272734D-01 0.134927D-01 -0.293244D-01 -0.599790D-01 0.303675D-01 6 7 8 9 10 6 0.000000D+00 7 0.362359D+01 0.000000D+00 8 0.233958D+01 0.182281D+03 0.000000D+00 9 -0.186088D+01 0.317858D+02 -0.561495D+01 0.000000D+00 10 0.491072D+01 0.100687D+01 -0.581640D-02 -0.946132D-01 0.000000D+00 11 -0.270131D+00 -0.661989D-01 0.850406D-03 -0.948418D-01 0.132494D+03 12 -0.807827D+00 0.591725D+00 0.425754D+00 -0.169518D+00 0.131637D+03 13 0.776584D-01 -0.151515D+00 -0.921508D-01 -0.979297D-01 0.131239D+03 14 0.186997D+01 0.218357D+01 -0.798784D-03 -0.210488D+00 0.125771D+01 15 -0.184667D+00 0.259232D-01 0.144830D+00 -0.391161D-01 0.746742D-01 16 0.744311D+00 -0.122068D+00 -0.470475D-01 -0.749524D+00 0.427963D-01 17 0.306725D-01 0.975550D-01 -0.158446D-01 -0.624621D-01 0.177323D-01 18 0.311595D+00 0.268762D-01 0.136595D-01 -0.963449D-01 -0.361770D-01 19 0.465082D-01 -0.391687D-01 -0.964351D-01 -0.343533D+00 -0.394635D-01 20 -0.133049D+00 -0.539511D-01 -0.862568D-02 0.347222D-01 0.279416D-01 21 -0.152215D+00 0.679090D-02 -0.701392D-01 -0.605290D-02 0.129959D-01 22 -0.198473D+00 -0.620613D-01 -0.205986D+00 0.736547D-01 -0.109338D-01 23 -0.482004D-02 0.597397D-02 -0.242590D-01 -0.568110D-02 -0.126503D-01 24 0.117017D+00 0.370333D-01 0.656590D-01 -0.201282D-02 -0.203841D-02 25 -0.206191D+00 -0.741798D-01 -0.123821D+00 0.205058D-01 0.237380D-01 26 0.603878D-02 0.679873D-02 -0.699132D-02 -0.559775D-03 -0.524579D-02 27 0.401838D-01 0.108234D-01 0.117907D-01 -0.158086D-01 0.332664D-04 28 0.366769D-01 0.137726D-01 -0.823236D-02 0.475580D-02 0.423332D-02 11 12 13 14 15 11 0.000000D+00 12 -0.143770D+02 0.000000D+00 13 -0.141978D+02 -0.146394D+02 0.000000D+00 14 0.953637D+00 -0.104832D+00 -0.191738D+00 0.000000D+00 15 0.541061D+00 0.109122D+00 0.325949D-01 0.712706D+02 0.000000D+00 16 0.259721D-01 0.590278D-01 0.683553D-01 0.623584D+02 0.329735D+01 17 0.318045D-01 -0.996583D-02 -0.461858D-01 0.728020D+00 0.736449D+02 18 -0.563517D-01 0.174759D-01 -0.137984D-01 -0.907467D+00 0.664872D+01 19 0.202873D-01 0.165114D+00 -0.728626D-01 0.139767D+01 0.989339D+01 20 0.159742D-02 -0.281902D-01 -0.139903D-02 0.681529D+01 0.397230D+01 21 -0.314166D-01 -0.990052D-01 -0.936103D-01 0.512571D+01 -0.423203D+01 22 -0.633333D-01 -0.217450D-01 -0.936146D-01 0.819532D+01 -0.141499D+01 23 -0.144194D-01 0.322415D-02 -0.274881D-02 0.143461D+01 0.106107D+02 24 0.255943D-01 0.100638D-01 -0.758803D-02 -0.114428D+01 -0.218429D+01 25 0.376802D-02 -0.133036D-01 -0.382357D-01 0.166869D+00 -0.210221D+01 26 -0.974110D-02 -0.667412D-03 -0.526372D-02 -0.425475D+00 0.197936D+01 27 0.114051D-01 0.110624D-01 0.165231D-01 -0.507695D+00 -0.233452D+00 28 0.149976D-01 0.213301D-01 0.159606D-01 -0.687858D+00 0.292909D+00 16 17 18 19 20 16 0.000000D+00 17 0.540244D+01 0.000000D+00 18 0.601058D+02 0.124860D+01 0.000000D+00 19 0.175566D+03 -0.124942D+01 0.215203D+01 0.000000D+00 20 0.103822D+01 0.738327D+02 0.695305D+02 0.107707D+02 0.000000D+00 21 -0.239822D+00 0.180831D+03 0.517648D+01 0.152279D+00 -0.475611D+01 22 0.135958D+01 0.483635D+01 0.177747D+03 0.102819D+02 -0.342072D+01 23 0.162541D+01 0.191586D+01 -0.348988D+00 0.751473D+00 0.194900D+01 24 -0.135287D+00 -0.166805D+01 -0.478403D+00 -0.654135D-01 0.172089D+00 25 0.260029D+00 -0.993286D+00 -0.361114D+00 0.130178D-01 -0.305244D-01 26 0.166696D+01 0.182588D+01 0.145066D+01 0.550841D+00 0.112511D+02 27 0.155781D+00 -0.195050D+01 -0.187887D+01 -0.342535D-01 -0.278376D+01 28 -0.103900D+00 -0.201200D+01 -0.183647D+01 -0.146131D+00 -0.255095D+01 21 22 23 24 25 21 0.000000D+00 22 0.219544D+01 0.000000D+00 23 0.191884D+01 0.118584D+00 0.000000D+00 24 -0.125770D+00 0.987216D-01 0.327461D+02 0.000000D+00 25 0.515483D+00 0.112288D+00 0.328026D+02 -0.764386D+01 0.000000D+00 26 0.159423D+01 0.132970D+01 0.844887D-01 -0.361949D-02 -0.173300D-01 27 0.721006D+00 -0.124198D+00 0.692933D-02 -0.404864D-01 -0.708294D-01 28 -0.731731D-01 0.699550D+00 -0.517794D-02 -0.331499D-01 -0.453645D-01 26 27 28 26 0.000000D+00 27 0.325102D+02 0.000000D+00 28 0.325667D+02 -0.735880D+01 0.000000D+00 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18297 -19.18219 -19.17918 -19.17907 -19.13424 Alpha occ. eigenvalues -- -14.57591 -14.57348 -10.27103 -10.26442 -10.25927 Alpha occ. eigenvalues -- -10.24304 -10.22968 -10.22301 -10.21964 -10.21424 Alpha occ. eigenvalues -- -10.20773 -10.20424 -10.17710 -1.25783 -1.25415 Alpha occ. eigenvalues -- -1.08318 -1.07965 -1.06017 -0.93137 -0.90085 Alpha occ. eigenvalues -- -0.85174 -0.81830 -0.74894 -0.73715 -0.73077 Alpha occ. eigenvalues -- -0.68081 -0.65223 -0.61602 -0.60682 -0.58862 Alpha occ. eigenvalues -- -0.57020 -0.56517 -0.56012 -0.54988 -0.54284 Alpha occ. eigenvalues -- -0.53674 -0.53421 -0.50247 -0.49573 -0.48241 Alpha occ. eigenvalues -- -0.46778 -0.45440 -0.43449 -0.42894 -0.41673 Alpha occ. eigenvalues -- -0.41072 -0.40723 -0.40039 -0.37760 -0.35031 Alpha occ. eigenvalues -- -0.34208 -0.34018 -0.33739 -0.33465 -0.32102 Alpha occ. eigenvalues -- -0.31910 -0.31812 -0.30093 -0.29225 -0.26975 Alpha virt. eigenvalues -- -0.11789 -0.10930 -0.05241 -0.04046 -0.01701 Alpha virt. eigenvalues -- 0.03655 0.04103 0.05149 0.06856 0.07568 Alpha virt. eigenvalues -- 0.08517 0.09030 0.09883 0.10063 0.10566 Alpha virt. eigenvalues -- 0.11626 0.11925 0.12654 0.13193 0.13589 Alpha virt. eigenvalues -- 0.14622 0.15736 0.16097 0.17435 0.17933 Alpha virt. eigenvalues -- 0.18983 0.19530 0.19921 0.20838 0.21811 Alpha virt. eigenvalues -- 0.22150 0.22889 0.23056 0.23573 0.23734 Alpha virt. eigenvalues -- 0.25035 0.25446 0.26670 0.27249 0.28136 Alpha virt. eigenvalues -- 0.28869 0.29075 0.29458 0.30576 0.31197 Alpha virt. eigenvalues -- 0.31972 0.32780 0.33236 0.33621 0.34230 Alpha virt. eigenvalues -- 0.34817 0.35437 0.35766 0.36669 0.37296 Alpha virt. eigenvalues -- 0.37419 0.38181 0.39041 0.39532 0.40508 Alpha virt. eigenvalues -- 0.40833 0.41147 0.41637 0.42217 0.42805 Alpha virt. eigenvalues -- 0.43106 0.43321 0.44163 0.44559 0.44823 Alpha virt. eigenvalues -- 0.44999 0.45454 0.45800 0.46320 0.46837 Alpha virt. eigenvalues -- 0.47867 0.48612 0.49156 0.49537 0.50297 Alpha virt. eigenvalues -- 0.50844 0.51247 0.51908 0.52125 0.53343 Alpha virt. eigenvalues -- 0.54340 0.55660 0.56372 0.56754 0.58155 Alpha virt. eigenvalues -- 0.58912 0.59824 0.60251 0.60644 0.60956 Alpha virt. eigenvalues -- 0.62109 0.62319 0.63256 0.63510 0.64240 Alpha virt. eigenvalues -- 0.65695 0.66715 0.67585 0.68287 0.68495 Alpha virt. eigenvalues -- 0.69936 0.70638 0.71820 0.73048 0.74186 Alpha virt. eigenvalues -- 0.74744 0.75570 0.76964 0.77649 0.78177 Alpha virt. eigenvalues -- 0.79334 0.79493 0.80496 0.81706 0.81831 Alpha virt. eigenvalues -- 0.82846 0.84440 0.84852 0.86486 0.86958 Alpha virt. eigenvalues -- 0.88328 0.88812 0.89129 0.90551 0.91445 Alpha virt. eigenvalues -- 0.93564 0.94000 0.94681 0.95812 0.95958 Alpha virt. eigenvalues -- 0.96893 0.97391 0.98117 0.98809 1.00923 Alpha virt. eigenvalues -- 1.01458 1.01933 1.02916 1.03169 1.03870 Alpha virt. eigenvalues -- 1.04834 1.05437 1.06239 1.07327 1.09070 Alpha virt. eigenvalues -- 1.09777 1.10854 1.11775 1.13461 1.14043 Alpha virt. eigenvalues -- 1.15185 1.15742 1.16821 1.17398 1.18255 Alpha virt. eigenvalues -- 1.18717 1.19384 1.19874 1.21681 1.22771 Alpha virt. eigenvalues -- 1.23449 1.23916 1.25291 1.25343 1.26942 Alpha virt. eigenvalues -- 1.28930 1.29286 1.30163 1.31420 1.32572 Alpha virt. eigenvalues -- 1.33195 1.33631 1.35635 1.36532 1.37668 Alpha virt. eigenvalues -- 1.38469 1.38658 1.39909 1.40478 1.41586 Alpha virt. eigenvalues -- 1.41716 1.42595 1.43083 1.43745 1.44682 Alpha virt. eigenvalues -- 1.45652 1.46554 1.47845 1.48929 1.49551 Alpha virt. eigenvalues -- 1.50083 1.50266 1.51571 1.51898 1.52875 Alpha virt. eigenvalues -- 1.53745 1.54831 1.56273 1.57149 1.57644 Alpha virt. eigenvalues -- 1.59171 1.59861 1.60168 1.61225 1.62451 Alpha virt. eigenvalues -- 1.62810 1.64270 1.65796 1.66514 1.67138 Alpha virt. eigenvalues -- 1.68160 1.69227 1.70379 1.72495 1.72627 Alpha virt. eigenvalues -- 1.73521 1.74658 1.75655 1.76443 1.76665 Alpha virt. eigenvalues -- 1.77492 1.79407 1.80122 1.82238 1.86043 Alpha virt. eigenvalues -- 1.87302 1.88471 1.90421 1.90933 1.93625 Alpha virt. eigenvalues -- 1.94282 1.95751 1.96513 1.97370 1.98730 Alpha virt. eigenvalues -- 1.99469 1.99774 2.01435 2.01933 2.03484 Alpha virt. eigenvalues -- 2.04416 2.05718 2.07897 2.07941 2.08343 Alpha virt. eigenvalues -- 2.09150 2.09445 2.10980 2.11942 2.13274 Alpha virt. eigenvalues -- 2.14818 2.15886 2.18049 2.20603 2.20753 Alpha virt. eigenvalues -- 2.21908 2.22355 2.23853 2.26126 2.26418 Alpha virt. eigenvalues -- 2.27742 2.30006 2.30860 2.34014 2.34591 Alpha virt. eigenvalues -- 2.36316 2.36998 2.40841 2.44304 2.44621 Alpha virt. eigenvalues -- 2.46020 2.47874 2.48154 2.49799 2.50219 Alpha virt. eigenvalues -- 2.52999 2.53179 2.54400 2.55454 2.56591 Alpha virt. eigenvalues -- 2.57504 2.58353 2.60299 2.62406 2.63035 Alpha virt. eigenvalues -- 2.64462 2.65133 2.66751 2.68555 2.70101 Alpha virt. eigenvalues -- 2.70501 2.71089 2.72372 2.72859 2.73974 Alpha virt. eigenvalues -- 2.74970 2.75307 2.75810 2.76549 2.77818 Alpha virt. eigenvalues -- 2.78239 2.79070 2.80859 2.81156 2.82188 Alpha virt. eigenvalues -- 2.84164 2.84763 2.85345 2.85817 2.86506 Alpha virt. eigenvalues -- 2.87155 2.88400 2.88605 2.89699 2.90565 Alpha virt. eigenvalues -- 2.92018 2.92505 2.92889 2.93282 2.94772 Alpha virt. eigenvalues -- 2.95587 2.96391 2.97176 2.97961 3.00046 Alpha virt. eigenvalues -- 3.01258 3.02220 3.02639 3.02905 3.03588 Alpha virt. eigenvalues -- 3.04615 3.05276 3.06637 3.08267 3.08459 Alpha virt. eigenvalues -- 3.09199 3.11025 3.11442 3.11991 3.12624 Alpha virt. eigenvalues -- 3.13137 3.13847 3.14237 3.15534 3.16047 Alpha virt. eigenvalues -- 3.16880 3.17969 3.19322 3.20121 3.21174 Alpha virt. eigenvalues -- 3.22247 3.22716 3.23373 3.25314 3.26602 Alpha virt. eigenvalues -- 3.27143 3.28710 3.28940 3.30349 3.30820 Alpha virt. eigenvalues -- 3.31096 3.31532 3.32751 3.32884 3.34220 Alpha virt. eigenvalues -- 3.36171 3.37719 3.38518 3.39131 3.39289 Alpha virt. eigenvalues -- 3.40853 3.41651 3.44121 3.45269 3.45415 Alpha virt. eigenvalues -- 3.46189 3.46458 3.47249 3.48073 3.48984 Alpha virt. eigenvalues -- 3.49314 3.51773 3.52828 3.53307 3.55616 Alpha virt. eigenvalues -- 3.57404 3.58035 3.60279 3.60791 3.62338 Alpha virt. eigenvalues -- 3.63505 3.64275 3.65570 3.67536 3.69324 Alpha virt. eigenvalues -- 3.69849 3.70942 3.71218 3.72959 3.73996 Alpha virt. eigenvalues -- 3.75752 3.76245 3.76982 3.77653 3.78988 Alpha virt. eigenvalues -- 3.80013 3.82090 3.83809 3.84179 3.84494 Alpha virt. eigenvalues -- 3.86242 3.86882 3.88118 3.89441 3.89819 Alpha virt. eigenvalues -- 3.91774 3.92215 3.92641 3.93753 3.94108 Alpha virt. eigenvalues -- 3.94849 3.95841 3.97133 3.98200 3.98898 Alpha virt. eigenvalues -- 4.00291 4.01675 4.03036 4.03733 4.04744 Alpha virt. eigenvalues -- 4.05831 4.07207 4.07854 4.08342 4.10704 Alpha virt. eigenvalues -- 4.10926 4.12011 4.12418 4.13880 4.15348 Alpha virt. eigenvalues -- 4.15877 4.16096 4.17059 4.17889 4.18659 Alpha virt. eigenvalues -- 4.20249 4.22361 4.22606 4.22998 4.25399 Alpha virt. eigenvalues -- 4.25522 4.27427 4.28525 4.29173 4.30096 Alpha virt. eigenvalues -- 4.31692 4.32874 4.34362 4.34607 4.37542 Alpha virt. eigenvalues -- 4.39825 4.40759 4.41989 4.44252 4.45903 Alpha virt. eigenvalues -- 4.46899 4.47985 4.48172 4.50482 4.51632 Alpha virt. eigenvalues -- 4.52124 4.55425 4.56745 4.56953 4.58317 Alpha virt. eigenvalues -- 4.59402 4.60698 4.60965 4.61843 4.64820 Alpha virt. eigenvalues -- 4.65407 4.65510 4.67265 4.70203 4.70948 Alpha virt. eigenvalues -- 4.72036 4.73309 4.73688 4.74821 4.75936 Alpha virt. eigenvalues -- 4.76369 4.78209 4.79757 4.80374 4.81336 Alpha virt. eigenvalues -- 4.83595 4.84609 4.86770 4.87858 4.89926 Alpha virt. eigenvalues -- 4.90526 4.92277 4.92964 4.94630 4.96977 Alpha virt. eigenvalues -- 4.98250 4.99804 5.02812 5.03523 5.05165 Alpha virt. eigenvalues -- 5.05627 5.06845 5.07158 5.08553 5.09082 Alpha virt. eigenvalues -- 5.09930 5.10575 5.11489 5.12375 5.13631 Alpha virt. eigenvalues -- 5.14948 5.15824 5.16786 5.17417 5.18603 Alpha virt. eigenvalues -- 5.19677 5.20886 5.22132 5.23295 5.25514 Alpha virt. eigenvalues -- 5.25756 5.27776 5.29136 5.30838 5.31476 Alpha virt. eigenvalues -- 5.32959 5.34165 5.34625 5.36565 5.37634 Alpha virt. eigenvalues -- 5.38033 5.39875 5.41464 5.42971 5.43395 Alpha virt. eigenvalues -- 5.44681 5.47848 5.49778 5.50866 5.53173 Alpha virt. eigenvalues -- 5.55953 5.56431 5.59783 5.62954 5.65041 Alpha virt. eigenvalues -- 5.65405 5.67259 5.67859 5.70207 5.72098 Alpha virt. eigenvalues -- 5.74079 5.74698 5.76008 5.82238 5.83286 Alpha virt. eigenvalues -- 5.85548 5.92006 5.95110 5.96626 5.97798 Alpha virt. eigenvalues -- 6.12569 6.14521 6.21138 6.25833 6.26087 Alpha virt. eigenvalues -- 6.30983 6.34015 6.35613 6.35773 6.38816 Alpha virt. eigenvalues -- 6.40110 6.40300 6.41776 6.42599 6.43317 Alpha virt. eigenvalues -- 6.44521 6.48880 6.55949 6.70776 6.79675 Alpha virt. eigenvalues -- 6.81734 6.82693 6.83125 6.85122 6.85788 Alpha virt. eigenvalues -- 6.87575 6.91870 6.91926 7.06316 7.09858 Alpha virt. eigenvalues -- 7.10463 7.11225 7.25652 7.26648 7.37427 Alpha virt. eigenvalues -- 7.41561 7.42694 7.43915 7.51334 7.54488 Alpha virt. eigenvalues -- 22.71356 22.97124 23.02589 23.06844 23.17254 Alpha virt. eigenvalues -- 23.22136 23.27324 23.39351 23.49047 23.67127 Alpha virt. eigenvalues -- 23.94260 32.53378 32.55154 43.88369 43.98807 Alpha virt. eigenvalues -- 44.06325 44.07401 44.12500 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.375947 0.248786 0.050128 0.434132 -0.024803 -0.022667 2 C 0.248786 5.058333 0.150897 -0.014766 0.445285 -0.026156 3 C 0.050128 0.150897 5.712516 -0.037318 -0.067814 0.414933 4 H 0.434132 -0.014766 -0.037318 0.526968 0.002283 -0.006555 5 H -0.024803 0.445285 -0.067814 0.002283 0.559706 0.003328 6 H -0.022667 -0.026156 0.414933 -0.006555 0.003328 0.540274 7 C 0.026037 -0.011066 0.140064 -0.000135 0.000252 -0.013957 8 H 0.016441 0.011609 -0.165115 -0.000257 0.002362 0.000399 9 O 0.020539 -0.004886 -0.173004 -0.000262 0.023706 0.005456 10 C -0.042310 0.297123 -0.025986 -0.003890 -0.026571 -0.004927 11 H 0.011992 -0.046828 -0.004548 -0.000008 -0.003260 0.001241 12 H -0.006388 -0.043333 0.008486 0.000591 -0.002843 -0.000136 13 H -0.008194 -0.031008 -0.007623 0.002329 0.005174 0.001719 14 C 0.221097 -0.047833 0.063867 -0.026993 -0.007462 0.002998 15 C -0.152814 0.008634 0.006320 -0.004594 -0.003223 -0.000586 16 C -0.077387 -0.018445 -0.006263 0.002365 0.003437 -0.000212 17 C 0.012660 -0.001016 0.003946 -0.001757 0.000088 -0.000068 18 C 0.014523 -0.001715 0.001268 -0.000832 0.000207 -0.000026 19 H -0.014974 0.001418 0.005254 0.000359 -0.002538 -0.000124 20 C -0.006031 -0.000113 -0.000276 0.000505 -0.000176 0.000014 21 H -0.000174 0.000026 0.000035 -0.000015 0.000002 -0.000000 22 H -0.000430 0.000026 0.000038 0.000007 0.000065 -0.000000 23 N 0.000178 0.001926 -0.004618 0.004400 0.000014 0.000167 24 O -0.002005 -0.000123 -0.000113 -0.000150 -0.000002 -0.000001 25 O 0.008172 0.004813 -0.023856 -0.000469 -0.000169 0.002357 26 N 0.000009 -0.000000 0.000002 -0.000000 0.000001 0.000000 27 O 0.000000 -0.000001 0.000001 -0.000000 0.000000 0.000000 28 O 0.000001 -0.000001 0.000000 -0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.026037 0.016441 0.020539 -0.042310 0.011992 -0.006388 2 C -0.011066 0.011609 -0.004886 0.297123 -0.046828 -0.043333 3 C 0.140064 -0.165115 -0.173004 -0.025986 -0.004548 0.008486 4 H -0.000135 -0.000257 -0.000262 -0.003890 -0.000008 0.000591 5 H 0.000252 0.002362 0.023706 -0.026571 -0.003260 -0.002843 6 H -0.013957 0.000399 0.005456 -0.004927 0.001241 -0.000136 7 C 4.655625 0.482982 0.642470 -0.000805 0.000559 -0.000091 8 H 0.482982 0.600204 -0.042458 -0.000535 -0.000046 0.000025 9 O 0.642470 -0.042458 7.883227 -0.000889 0.000070 0.000027 10 C -0.000805 -0.000535 -0.000889 4.799731 0.415989 0.417045 11 H 0.000559 -0.000046 0.000070 0.415989 0.581772 -0.023737 12 H -0.000091 0.000025 0.000027 0.417045 -0.023737 0.584081 13 H -0.000502 -0.000038 -0.000026 0.414320 -0.024927 -0.024783 14 C -0.029268 -0.004665 -0.009624 0.005717 -0.000859 -0.000003 15 C -0.001328 -0.001669 0.007042 -0.000662 0.000055 0.000130 16 C -0.001838 0.000762 -0.001692 0.001251 -0.000121 0.000152 17 C -0.000791 -0.000034 -0.000685 0.000059 -0.000001 -0.000014 18 C 0.000466 0.000044 0.003654 -0.000016 -0.000003 -0.000025 19 H -0.001143 -0.000179 -0.004896 0.000688 0.000002 0.000078 20 C -0.000063 -0.000017 -0.001687 -0.000003 -0.000000 0.000004 21 H -0.000015 -0.000000 -0.000003 0.000000 0.000000 -0.000000 22 H -0.000001 -0.000000 0.000067 -0.000001 -0.000000 -0.000001 23 N -0.000332 -0.000002 -0.000050 -0.000082 0.000000 -0.000001 24 O 0.000137 -0.000001 0.000000 0.000001 0.000000 0.000000 25 O 0.010516 0.000136 -0.000082 -0.000323 0.000006 0.000003 26 N -0.000000 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 27 O -0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.000000 28 O -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.008194 0.221097 -0.152814 -0.077387 0.012660 0.014523 2 C -0.031008 -0.047833 0.008634 -0.018445 -0.001016 -0.001715 3 C -0.007623 0.063867 0.006320 -0.006263 0.003946 0.001268 4 H 0.002329 -0.026993 -0.004594 0.002365 -0.001757 -0.000832 5 H 0.005174 -0.007462 -0.003223 0.003437 0.000088 0.000207 6 H 0.001719 0.002998 -0.000586 -0.000212 -0.000068 -0.000026 7 C -0.000502 -0.029268 -0.001328 -0.001838 -0.000791 0.000466 8 H -0.000038 -0.004665 -0.001669 0.000762 -0.000034 0.000044 9 O -0.000026 -0.009624 0.007042 -0.001692 -0.000685 0.003654 10 C 0.414320 0.005717 -0.000662 0.001251 0.000059 -0.000016 11 H -0.024927 -0.000859 0.000055 -0.000121 -0.000001 -0.000003 12 H -0.024783 -0.000003 0.000130 0.000152 -0.000014 -0.000025 13 H 0.594667 0.002099 -0.000224 0.000025 0.000003 -0.000001 14 C 0.002099 5.269139 0.318488 0.345985 0.045022 0.039697 15 C -0.000224 0.318488 5.518555 0.050639 0.251075 -0.124754 16 C 0.000025 0.345985 0.050639 5.108041 -0.163986 0.347801 17 C 0.000003 0.045022 0.251075 -0.163986 5.253277 -0.018225 18 C -0.000001 0.039697 -0.124754 0.347801 -0.018225 5.177677 19 H -0.000005 -0.037911 0.008299 0.430460 0.000678 -0.035194 20 C -0.000001 -0.105074 0.033779 0.036888 0.279049 0.289915 21 H 0.000000 0.008324 -0.024596 -0.001908 0.386316 0.004344 22 H 0.000000 0.006501 -0.000701 -0.019259 0.004700 0.405017 23 N 0.000009 -0.018089 0.270150 0.002147 -0.029282 0.001595 24 O -0.000001 -0.000759 -0.108855 -0.001306 0.027058 0.001049 25 O -0.000038 -0.024364 -0.066619 0.002338 0.007154 -0.000457 26 N 0.000000 -0.000773 0.006741 0.005752 -0.045334 -0.051116 27 O -0.000000 0.001557 -0.003589 -0.005760 0.019377 0.046870 28 O -0.000000 0.001433 -0.009324 -0.003049 0.031446 0.024394 19 20 21 22 23 24 1 C -0.014974 -0.006031 -0.000174 -0.000430 0.000178 -0.002005 2 C 0.001418 -0.000113 0.000026 0.000026 0.001926 -0.000123 3 C 0.005254 -0.000276 0.000035 0.000038 -0.004618 -0.000113 4 H 0.000359 0.000505 -0.000015 0.000007 0.004400 -0.000150 5 H -0.002538 -0.000176 0.000002 0.000065 0.000014 -0.000002 6 H -0.000124 0.000014 -0.000000 -0.000000 0.000167 -0.000001 7 C -0.001143 -0.000063 -0.000015 -0.000001 -0.000332 0.000137 8 H -0.000179 -0.000017 -0.000000 -0.000000 -0.000002 -0.000001 9 O -0.004896 -0.001687 -0.000003 0.000067 -0.000050 0.000000 10 C 0.000688 -0.000003 0.000000 -0.000001 -0.000082 0.000001 11 H 0.000002 -0.000000 0.000000 -0.000000 0.000000 0.000000 12 H 0.000078 0.000004 -0.000000 -0.000001 -0.000001 0.000000 13 H -0.000005 -0.000001 0.000000 0.000000 0.000009 -0.000001 14 C -0.037911 -0.105074 0.008324 0.006501 -0.018089 -0.000759 15 C 0.008299 0.033779 -0.024596 -0.000701 0.270150 -0.108855 16 C 0.430460 0.036888 -0.001908 -0.019259 0.002147 -0.001306 17 C 0.000678 0.279049 0.386316 0.004700 -0.029282 0.027058 18 C -0.035194 0.289915 0.004344 0.405017 0.001595 0.001049 19 H 0.494757 0.011681 0.000045 -0.003465 -0.000222 0.000018 20 C 0.011681 5.386665 -0.016491 -0.032160 0.008305 -0.009037 21 H 0.000045 -0.016491 0.428810 -0.000209 -0.003048 0.020546 22 H -0.003465 -0.032160 -0.000209 0.442605 0.000021 0.000006 23 N -0.000222 0.008305 -0.003048 0.000021 5.572638 0.377847 24 O 0.000018 -0.009037 0.020546 0.000006 0.377847 8.132215 25 O 0.000062 -0.002558 0.000719 -0.000001 0.364506 -0.113768 26 N -0.000205 0.395681 -0.006523 -0.005461 -0.000115 0.000066 27 O -0.000142 -0.157406 0.001296 0.024677 0.000003 0.000000 28 O 0.000003 -0.145270 0.025697 0.001111 0.000029 -0.000032 25 26 27 28 1 C 0.008172 0.000009 0.000000 0.000001 2 C 0.004813 -0.000000 -0.000001 -0.000001 3 C -0.023856 0.000002 0.000001 0.000000 4 H -0.000469 -0.000000 -0.000000 -0.000000 5 H -0.000169 0.000001 0.000000 0.000000 6 H 0.002357 0.000000 0.000000 0.000000 7 C 0.010516 -0.000000 -0.000001 -0.000000 8 H 0.000136 -0.000000 -0.000000 -0.000000 9 O -0.000082 -0.000001 0.000000 0.000000 10 C -0.000323 -0.000000 -0.000000 -0.000000 11 H 0.000006 0.000000 -0.000000 -0.000000 12 H 0.000003 -0.000000 0.000000 0.000000 13 H -0.000038 0.000000 -0.000000 -0.000000 14 C -0.024364 -0.000773 0.001557 0.001433 15 C -0.066619 0.006741 -0.003589 -0.009324 16 C 0.002338 0.005752 -0.005760 -0.003049 17 C 0.007154 -0.045334 0.019377 0.031446 18 C -0.000457 -0.051116 0.046870 0.024394 19 H 0.000062 -0.000205 -0.000142 0.000003 20 C -0.002558 0.395681 -0.157406 -0.145270 21 H 0.000719 -0.006523 0.001296 0.025697 22 H -0.000001 -0.005461 0.024677 0.001111 23 N 0.364506 -0.000115 0.000003 0.000029 24 O -0.113768 0.000066 0.000000 -0.000032 25 O 8.151111 0.000008 -0.000000 -0.000001 26 N 0.000008 5.474657 0.393165 0.394037 27 O -0.000000 0.393165 8.131948 -0.125836 28 O -0.000001 0.394037 -0.125836 8.131002 Mulliken charges: 1 1 C -0.082466 2 C 0.018414 3 C -0.041219 4 H 0.124063 5 H 0.092950 6 H 0.102530 7 C 0.102228 8 H 0.100050 9 O -0.346011 10 C -0.244925 11 H 0.092652 12 H 0.090734 13 H 0.077026 14 C -0.018245 15 C 0.023632 16 C -0.036816 17 C -0.060715 18 C -0.126157 19 H 0.147195 20 C 0.033877 21 H 0.176826 22 H 0.176847 23 N 0.451906 24 O -0.322788 25 O -0.319195 26 N 0.439408 27 O -0.326160 28 O -0.325641 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041597 2 C 0.111364 3 C 0.061310 7 C 0.202278 9 O -0.346011 10 C 0.015487 14 C -0.018245 15 C 0.023632 16 C 0.110379 17 C 0.116111 18 C 0.050690 20 C 0.033877 23 N 0.451906 24 O -0.322788 25 O -0.319195 26 N 0.439408 27 O -0.326160 28 O -0.325641 Electronic spatial extent (au): = 4730.7120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.6920 Y= -2.2101 Z= -2.8393 Tot= 7.5979 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.3673 YY= -115.0588 ZZ= -103.8994 XY= -3.5172 XZ= -2.6948 YZ= 6.8230 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5921 YY= -4.2836 ZZ= 6.8758 XY= -3.5172 XZ= -2.6948 YZ= 6.8230 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 162.3718 YYY= -42.2785 ZZZ= -1.4142 XYY= 1.3802 XXY= 20.1882 XXZ= -4.0530 XZZ= -4.8990 YZZ= 16.6691 YYZ= -6.3276 XYZ= 5.2250 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4517.7188 YYYY= -1535.4853 ZZZZ= -606.7721 XXXY= -92.5015 XXXZ= 44.0100 YYYX= -8.4597 YYYZ= 25.3339 ZZZX= 6.4810 ZZZY= 20.5735 XXYY= -962.4716 XXZZ= -726.9262 YYZZ= -342.8588 XXYZ= 8.6778 YYXZ= -26.0343 ZZXY= 28.3248 N-N= 1.313644982413D+03 E-N=-4.755892368947D+03 KE= 9.068644598632D+02 Test job not archived. 1\1\GINC-AX4\SP\RB3LYP\Gen\C11H10N2O5\ROOT\25-Aug-2018\0\\#N Geom=AllC heck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas NMR=ReadFC IOp(3/6=2 2)\\4a\\0,1\C,0,1.960647,0.019265,-0.628975\C,0,2.937409,-1.095469,-0. 566752\C,0,2.971915,-0.053373,0.532624\H,0,2.20861,0.822366,-1.310529\ H,0,2.55094,-2.045385,-0.221218\H,0,3.747522,0.69835,0.499141\C,0,2.48 9164,-0.395502,1.879489\H,0,2.892501,0.232111,2.693402\O,0,1.702204,-1 .285758,2.126437\C,0,4.069837,-1.177873,-1.555863\H,0,4.909986,-1.7330 66,-1.137985\H,0,3.747206,-1.684828,-2.466303\H,0,4.423675,-0.183865,- 1.831425\C,0,0.501143,-0.147605,-0.413936\C,0,-0.369242,0.933171,-0.19 9171\C,0,-0.091388,-1.410336,-0.500682\C,0,-1.739292,0.782244,-0.07230 6\C,0,-1.453275,-1.598646,-0.356585\H,0,0.534491,-2.26674,-0.691774\C, 0,-2.262378,-0.493346,-0.138806\H,0,-2.375593,1.636924,0.082212\H,0,-1 .888786,-2.58303,-0.417195\N,0,0.127339,2.31618,-0.093757\O,0,-0.61425 4,3.20973,-0.472534\O,0,1.238547,2.496536,0.378858\N,0,-3.710765,-0.67 4067,0.01592\O,0,-4.152347,-1.810617,-0.062043\O,0,-4.393377,0.319756, 0.213322\\Version=ES64L-G16RevA.03\State=1-A\HF=-911.0193843\RMSD=8.88 9e-11\Dipole=2.6328335,-0.8695306,-1.1170481\Quadrupole=-1.9271927,-3. 1847851,5.1119778,-2.6149171,-2.0035211,5.0727566\PG=C01 [X(C11H10N2O5 )]\\@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 3 days 8 hours 42 minutes 48.3 seconds. Elapsed time: 0 days 1 hours 16 minutes 29.2 seconds. File lengths (MBytes): RWF= 2592 Int= 0 D2E= 0 Chk= 76 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 25 21:36:27 2018.