Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395582/Gau-530963.inp" -scrdir="/scratch/webmo-1704971/395582/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 530964. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-Aug-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------------------------------- CHON isocyanic acid (atoms only) -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0. C -0.36982 1.15354 0. O -0.85996 2.21005 0. H 0.96257 -0.29719 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 -0.369818 1.153543 0.000000 3 8 0 -0.859957 2.210048 0.000000 4 1 0 0.962566 -0.297189 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 C 1.211374 0.000000 3 O 2.371463 1.164663 0.000000 4 H 1.007400 1.969739 3.099650 0.000000 Stoichiometry CHNO Framework group CS[SG(CHNO)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.369820 -1.104747 0.000000 2 6 0 -0.000000 0.048795 0.000000 3 8 0 -0.490141 1.105299 0.000000 4 1 0 1.332387 -1.401934 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 870.7699436 11.1018361 10.9620757 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 68 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 87 basis functions, 134 primitive gaussians, 93 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.3074014317 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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. One-electron integrals computed using PRISM. NBasis= 87 RedAO= T EigKep= 5.50D-04 NBF= 62 25 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 62 25 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=22028794. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -168.742391713 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18880 -14.34725 -10.32436 -1.12992 -0.96017 Alpha occ. eigenvalues -- -0.61878 -0.52511 -0.47862 -0.47453 -0.34357 Alpha occ. eigenvalues -- -0.31809 Alpha virt. eigenvalues -- -0.01441 -0.01043 0.04229 0.04294 0.05440 Alpha virt. eigenvalues -- 0.05752 0.11113 0.13292 0.15077 0.16448 Alpha virt. eigenvalues -- 0.20921 0.22015 0.25238 0.25536 0.26396 Alpha virt. eigenvalues -- 0.33299 0.50044 0.53255 0.56324 0.58105 Alpha virt. eigenvalues -- 0.59085 0.62720 0.69935 0.71411 0.75551 Alpha virt. eigenvalues -- 0.79280 0.88613 0.95158 0.96936 1.01175 Alpha virt. eigenvalues -- 1.01249 1.07250 1.07322 1.17304 1.27585 Alpha virt. eigenvalues -- 1.48401 1.54820 1.58713 1.62144 1.69095 Alpha virt. eigenvalues -- 1.83562 1.89171 1.97550 2.13003 2.24122 Alpha virt. eigenvalues -- 2.25413 2.58295 2.59988 2.62223 2.74477 Alpha virt. eigenvalues -- 2.87261 3.15519 3.17908 3.25120 3.36040 Alpha virt. eigenvalues -- 3.56620 3.66375 3.96784 4.13366 4.76730 Alpha virt. eigenvalues -- 4.80075 4.88928 4.97867 5.02034 5.04502 Alpha virt. eigenvalues -- 5.18793 5.44428 6.09407 6.70719 6.71047 Alpha virt. eigenvalues -- 7.09771 7.10948 7.25951 24.15304 35.68425 Alpha virt. eigenvalues -- 49.95195 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18880 -14.34725 -10.32436 -1.12992 -0.96017 1 1 N 1S 0.00000 0.55732 -0.00019 -0.01151 -0.10491 2 2S -0.00001 0.46560 0.00011 -0.01745 -0.16478 3 2PX 0.00005 0.00055 -0.00032 -0.00279 0.00282 4 2PY -0.00014 0.00088 0.00095 0.01166 0.07496 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00026 0.01811 -0.00125 0.04501 0.44748 7 3PX -0.00033 0.00034 0.00152 0.00047 0.00534 8 3PY 0.00094 0.00176 -0.00439 0.00551 0.10231 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.01592 -0.01251 -0.01728 -0.05936 0.28010 11 4PX -0.00084 0.00201 0.00306 0.00574 -0.00173 12 4PY 0.00552 -0.00422 -0.00867 -0.02607 0.04046 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00961 -0.00103 0.00239 -0.04590 -0.01038 15 5PX -0.00081 -0.00075 0.00031 0.00381 0.00735 16 5PY 0.00239 -0.00022 0.00083 -0.01284 -0.00390 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00004 -0.00041 0.00012 -0.00010 -0.00804 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 -0.00008 -0.00026 0.00016 0.00034 -0.00649 22 6D-2 -0.00009 -0.00036 0.00011 -0.00001 -0.00671 23 7D 0 -0.00029 -0.00019 0.00142 0.00086 -0.00567 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00027 0.00112 0.00276 0.00408 -0.00746 27 7D-2 -0.00004 -0.00036 0.00129 -0.00032 -0.00190 28 2 C 1S -0.00003 -0.00002 0.56283 -0.06967 -0.05531 29 2S 0.00014 0.00032 0.46284 -0.10556 -0.08551 30 2PX 0.00001 0.00006 -0.00035 -0.04207 0.04829 31 2PY -0.00002 -0.00020 0.00024 0.08778 -0.12524 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00135 0.00120 0.02398 0.26996 0.23077 34 3PX -0.00086 0.00022 -0.00091 -0.04180 0.05190 35 3PY 0.00199 0.00002 0.00080 0.08484 -0.13552 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.00515 -0.01321 0.02581 0.12860 0.09330 38 4PX -0.00669 0.00585 -0.00165 0.02246 -0.00301 39 4PY 0.01664 -0.01464 0.00104 -0.05722 0.01345 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.00373 -0.00306 -0.00178 0.02252 0.01503 42 5PX -0.00024 0.00062 -0.00065 -0.00092 0.00058 43 5PY 0.00128 -0.00035 0.00075 -0.00137 -0.00709 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00016 0.00022 -0.00138 -0.01184 -0.00710 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00016 0.00037 -0.00171 -0.01327 -0.00992 49 6D-2 0.00021 0.00013 -0.00163 -0.01507 -0.00720 50 7D 0 0.00112 0.00279 -0.00411 -0.01855 -0.00772 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00155 0.00375 -0.00510 -0.02182 -0.00823 54 7D-2 0.00117 0.00280 -0.00505 -0.02271 -0.00857 55 3 O 1S 0.55129 0.00000 -0.00013 -0.10707 0.02418 56 2S 0.46968 -0.00000 -0.00004 -0.17109 0.03909 57 2PX 0.00058 -0.00007 0.00040 0.03571 -0.00588 58 2PY -0.00129 0.00012 -0.00081 -0.07718 0.01016 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.01479 -0.00012 0.00049 0.49019 -0.11331 61 3PX 0.00023 0.00032 -0.00134 0.05051 -0.01064 62 3PY -0.00035 -0.00065 0.00271 -0.11000 0.01936 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.01565 0.01384 -0.02035 0.31798 -0.11545 65 4PX -0.00187 0.00278 -0.00445 0.01891 -0.00904 66 4PY 0.00416 -0.00381 0.00930 -0.04149 0.01504 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.00572 0.01222 -0.00368 0.00636 -0.01866 69 5PX -0.00099 0.00139 0.00022 0.00287 -0.00373 70 5PY 0.00155 -0.00334 0.00027 -0.00366 0.00697 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 -0.00018 -0.00002 -0.00007 -0.00471 0.00115 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 -0.00021 -0.00009 -0.00007 -0.00513 0.00123 76 6D-2 -0.00023 0.00000 -0.00010 -0.00610 0.00157 77 7D 0 0.00042 -0.00009 0.00153 -0.00780 0.00338 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00052 0.00027 0.00165 -0.00833 0.00308 81 7D-2 0.00051 -0.00031 0.00212 -0.00929 0.00458 82 4 H 1S 0.00000 -0.00013 -0.00025 0.00495 0.07009 83 2S -0.00056 -0.00278 -0.00086 0.00160 0.07323 84 3S -0.00002 0.00123 -0.00039 0.00242 -0.01043 85 4PX 0.00003 0.00162 0.00047 0.00037 -0.01710 86 4PY -0.00006 -0.00041 -0.00022 -0.00017 0.00883 87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.61878 -0.52511 -0.47862 -0.47453 -0.34357 1 1 N 1S 0.03209 -0.00902 0.00000 0.02157 -0.03619 2 2S 0.05090 -0.01495 0.00000 0.03461 -0.05830 3 2PX -0.15465 -0.05168 0.00000 0.05170 -0.15811 4 2PY 0.13630 0.03581 0.00000 0.09798 -0.14127 5 2PZ 0.00000 0.00000 0.10545 0.00000 0.00000 6 3S -0.14284 0.04780 0.00000 -0.09838 0.16547 7 3PX -0.21546 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0.18410 33 3S 0.80585 34 3PX 0.39748 35 3PY 0.43742 36 3PZ 0.41792 37 4S 0.31761 38 4PX 0.16250 39 4PY -0.07480 40 4PZ 0.20950 41 5S 0.02762 42 5PX 0.01996 43 5PY 0.01003 44 5PZ 0.02025 45 6D 0 0.00360 46 6D+1 0.00247 47 6D-1 0.01514 48 6D+2 0.01272 49 6D-2 0.01235 50 7D 0 0.00684 51 7D+1 0.01490 52 7D-1 0.08937 53 7D+2 0.06344 54 7D-2 0.05336 55 3 O 1S 1.08396 56 2S 0.90897 57 2PX 0.31505 58 2PY 0.31342 59 2PZ 0.33949 60 3S 1.02217 61 3PX 0.65691 62 3PY 0.65050 63 3PZ 0.70112 64 4S 0.85912 65 4PX 0.46117 66 4PY 0.33515 67 4PZ 0.52077 68 5S 0.05614 69 5PX 0.01101 70 5PY -0.00210 71 5PZ 0.01366 72 6D 0 0.00062 73 6D+1 0.00016 74 6D-1 0.00073 75 6D+2 0.00133 76 6D-2 0.00146 77 7D 0 0.00167 78 7D+1 0.00239 79 7D-1 0.01115 80 7D+2 0.00981 81 7D-2 0.00857 82 4 H 1S 0.26240 83 2S 0.41593 84 3S 0.01964 85 4PX 0.02373 86 4PY 0.01129 87 4PZ 0.01324 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.484430 0.617876 -0.123007 0.326266 2 C 0.617876 4.589319 0.464050 -0.007424 3 O -0.123007 0.464050 7.946747 -0.003403 4 H 0.326266 -0.007424 -0.003403 0.430786 Mulliken charges: 1 1 N -0.305565 2 C 0.336179 3 O -0.284388 4 H 0.253775 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.051791 2 C 0.336179 3 O -0.284388 Electronic spatial extent (au): = 126.1035 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9584 Y= -0.9206 Z= 0.0000 Tot= 2.1640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.9470 YY= -18.9059 ZZ= -16.9160 XY= -1.3999 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6426 YY= -2.3163 ZZ= -0.3264 XY= -1.3999 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7917 YYY= 1.0989 ZZZ= 0.0000 XYY= 4.7383 XXY= -3.4367 XXZ= 0.0000 XZZ= -0.3279 YZZ= 1.7172 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.3083 YYYY= -107.5485 ZZZZ= -16.0866 XXXY= 12.6491 XXXZ= 0.0000 YYYX= 13.0376 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -17.1648 XXZZ= -8.1788 YYZZ= -21.4649 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.5316 N-N= 5.930740143173D+01 E-N=-5.144842508750D+02 KE= 1.681690430023D+02 Symmetry A' KE= 1.607075565316D+02 Symmetry A" KE= 7.461486470726D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.188799 29.126780 2 O -14.347253 22.047144 3 O -10.324364 15.947114 4 O -1.129922 2.833021 5 O -0.960166 2.209669 6 O -0.618780 1.756197 7 O -0.525107 2.612955 8 O -0.478624 1.735950 9 O -0.474531 1.803636 10 O -0.343573 2.017263 11 O -0.318085 1.994794 12 V -0.014412 0.509951 13 V -0.010430 1.794372 14 V 0.042289 0.370368 15 V 0.042940 1.994708 16 V 0.054396 0.227416 17 V 0.057522 0.225111 18 V 0.111131 0.365929 19 V 0.132923 0.627231 20 V 0.150773 0.514018 21 V 0.164480 1.072239 22 V 0.209213 0.726179 23 V 0.220149 0.424460 24 V 0.252381 0.734750 25 V 0.255360 0.649849 26 V 0.263959 0.830799 27 V 0.332993 1.772237 28 V 0.500441 1.241348 29 V 0.532555 1.366499 30 V 0.563244 1.688631 31 V 0.581054 1.138584 32 V 0.590848 1.379624 33 V 0.627198 1.213745 34 V 0.699352 1.722342 35 V 0.714108 1.974525 36 V 0.755512 1.749951 37 V 0.792801 1.727295 38 V 0.886134 3.066052 39 V 0.951581 2.132785 40 V 0.969358 2.347571 41 V 1.011750 1.735937 42 V 1.012491 2.268782 43 V 1.072499 2.516958 44 V 1.073223 2.472237 45 V 1.173042 3.467204 46 V 1.275855 2.192492 47 V 1.484009 2.449507 48 V 1.548205 2.383368 49 V 1.587132 2.585945 50 V 1.621437 2.632206 51 V 1.690950 3.936931 52 V 1.835618 3.585856 53 V 1.891714 2.620592 54 V 1.975503 3.807980 55 V 2.130026 3.865904 56 V 2.241221 3.660894 57 V 2.254133 3.342179 58 V 2.582951 4.473503 59 V 2.599875 4.731383 60 V 2.622229 4.218647 61 V 2.744774 6.209948 62 V 2.872608 5.724100 63 V 3.155186 4.907602 64 V 3.179076 4.937994 65 V 3.251204 5.385125 66 V 3.360401 5.647434 67 V 3.566201 6.928792 68 V 3.663747 6.278205 69 V 3.967841 8.813061 70 V 4.133657 8.923217 71 V 4.767300 7.220715 72 V 4.800750 8.957422 73 V 4.889278 7.925761 74 V 4.978666 9.229820 75 V 5.020344 11.014920 76 V 5.045017 10.018370 77 V 5.187933 8.173266 78 V 5.444281 9.287418 79 V 6.094066 12.244212 80 V 6.707191 10.171808 81 V 6.710468 10.175186 82 V 7.097708 10.552767 83 V 7.109481 10.566074 84 V 7.259507 10.845926 85 V 24.153037 60.559549 86 V 35.684249 89.011295 87 V 49.951950 123.677219 Total kinetic energy from orbitals= 1.681690430023D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: CHON isocyanic acid (atoms only) Storage needed: 23175 in NPA, 30580 in NBO (********** available) GSVD: LWork= 2577 too small for GESVD, short by 6975 words or 6975 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99915 -14.17081 2 N 1 S Val( 2S) 1.40852 -0.56301 3 N 1 S Ryd( 4S) 0.00087 1.76574 4 N 1 S Ryd( 3S) 0.00006 0.98020 5 N 1 S Ryd( 5S) 0.00000 35.23272 6 N 1 px Val( 2p) 1.41793 -0.22321 7 N 1 px Ryd( 3p) 0.00155 0.64592 8 N 1 px Ryd( 5p) 0.00003 3.67033 9 N 1 px Ryd( 4p) 0.00001 1.10473 10 N 1 py Val( 2p) 1.40033 -0.24781 11 N 1 py Ryd( 3p) 0.00282 0.58340 12 N 1 py Ryd( 5p) 0.00007 3.97843 13 N 1 py Ryd( 4p) 0.00001 1.32502 14 N 1 pz Val( 2p) 1.51079 -0.24302 15 N 1 pz Ryd( 3p) 0.00192 0.46404 16 N 1 pz Ryd( 5p) 0.00000 3.18678 17 N 1 pz Ryd( 4p) 0.00000 1.19311 18 N 1 dxy Ryd( 3d) 0.00479 1.53291 19 N 1 dxy Ryd( 4d) 0.00015 4.89600 20 N 1 dxz Ryd( 3d) 0.00039 1.03860 21 N 1 dxz Ryd( 4d) 0.00002 4.65370 22 N 1 dyz Ryd( 3d) 0.00506 1.26784 23 N 1 dyz Ryd( 4d) 0.00007 4.79030 24 N 1 dx2y2 Ryd( 3d) 0.00579 1.91145 25 N 1 dx2y2 Ryd( 4d) 0.00012 4.98737 26 N 1 dz2 Ryd( 3d) 0.00319 1.41973 27 N 1 dz2 Ryd( 4d) 0.00002 4.76896 28 C 2 S Cor( 1S) 1.99945 -10.19913 29 C 2 S Val( 2S) 0.69981 -0.10044 30 C 2 S Ryd( 3S) 0.00041 1.84986 31 C 2 S Ryd( 5S) 0.00008 13.31896 32 C 2 S Ryd( 4S) 0.00005 7.09859 33 C 2 px Val( 2p) 0.76395 -0.10924 34 C 2 px Ryd( 3p) 0.00315 0.78099 35 C 2 px Ryd( 5p) 0.00018 1.39693 36 C 2 px Ryd( 4p) 0.00006 1.20549 37 C 2 py Val( 2p) 0.84173 0.03998 38 C 2 py Ryd( 3p) 0.01725 1.08609 39 C 2 py Ryd( 5p) 0.00043 1.39917 40 C 2 py Ryd( 4p) 0.00004 1.16432 41 C 2 pz Val( 2p) 0.82069 -0.13689 42 C 2 pz Ryd( 3p) 0.00067 0.73102 43 C 2 pz Ryd( 5p) 0.00011 1.37290 44 C 2 pz Ryd( 4p) 0.00000 1.23879 45 C 2 dxy Ryd( 4d) 0.00119 3.52021 46 C 2 dxy Ryd( 3d) 0.00004 2.44155 47 C 2 dxz Ryd( 4d) 0.00031 2.75253 48 C 2 dxz Ryd( 3d) 0.00000 1.53928 49 C 2 dyz Ryd( 4d) 0.00199 3.08480 50 C 2 dyz Ryd( 3d) 0.00000 2.31090 51 C 2 dx2y2 Ryd( 4d) 0.00125 3.54633 52 C 2 dx2y2 Ryd( 3d) 0.00004 2.40524 53 C 2 dz2 Ryd( 4d) 0.00027 3.05195 54 C 2 dz2 Ryd( 3d) 0.00002 1.72896 55 O 3 S Cor( 1S) 1.99973 -18.91615 56 O 3 S Val( 2S) 1.70358 -0.93691 57 O 3 S Ryd( 4S) 0.00050 2.08554 58 O 3 S Ryd( 3S) 0.00001 1.23134 59 O 3 S Ryd( 5S) 0.00000 49.24574 60 O 3 px Val( 2p) 1.55573 -0.32111 61 O 3 px Ryd( 3p) 0.00132 0.60834 62 O 3 px Ryd( 4p) 0.00002 0.83868 63 O 3 px Ryd( 5p) 0.00001 5.05356 64 O 3 py Val( 2p) 1.55913 -0.34798 65 O 3 py Ryd( 3p) 0.00075 0.72595 66 O 3 py Ryd( 4p) 0.00005 1.04794 67 O 3 py Ryd( 5p) 0.00004 5.56529 68 O 3 pz Val( 2p) 1.64800 -0.31846 69 O 3 pz Ryd( 3p) 0.00227 0.59036 70 O 3 pz Ryd( 4p) 0.00000 0.78609 71 O 3 pz Ryd( 5p) 0.00000 4.92973 72 O 3 dxy Ryd( 3d) 0.00744 1.84626 73 O 3 dxy Ryd( 4d) 0.00004 6.89260 74 O 3 dxz Ryd( 3d) 0.00131 1.47834 75 O 3 dxz Ryd( 4d) 0.00002 6.68554 76 O 3 dyz Ryd( 3d) 0.00571 1.59354 77 O 3 dyz Ryd( 4d) 0.00007 6.81320 78 O 3 dx2y2 Ryd( 3d) 0.00728 1.82633 79 O 3 dx2y2 Ryd( 4d) 0.00005 6.89050 80 O 3 dz2 Ryd( 3d) 0.00268 1.63828 81 O 3 dz2 Ryd( 4d) 0.00001 6.74509 82 H 4 S Val( 1S) 0.58560 0.05705 83 H 4 S Ryd( 3S) 0.00039 2.01730 84 H 4 S Ryd( 2S) 0.00022 0.80380 85 H 4 px Ryd( 2p) 0.00041 2.71221 86 H 4 py Ryd( 2p) 0.00024 2.05528 87 H 4 pz Ryd( 2p) 0.00060 1.80860 WARNING: Population inversion found on atom N 1 Population inversion found on atom C 2 Population inversion found on atom O 3 Population inversion found on atom H 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.76367 1.99915 5.73757 0.02694 7.76367 C 2 0.84686 1.99945 3.12617 0.02752 5.15314 O 3 -0.49573 1.99973 6.46644 0.02957 8.49573 H 4 0.41254 0.00000 0.58560 0.00186 0.58746 ======================================================================= * Total * 0.00000 5.99833 15.91578 0.08589 22.00000 Natural Population -------------------------------------------------------- Core 5.99833 ( 99.9722% of 6) Valence 15.91578 ( 99.4736% of 16) Natural Minimal Basis 21.91411 ( 99.6096% of 22) Natural Rydberg Basis 0.08589 ( 0.3904% of 22) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.41)2p( 4.33)3p( 0.01)3d( 0.02) C 2 [core]2S( 0.70)2p( 2.43)3p( 0.02)4d( 0.01) O 3 [core]2S( 1.70)2p( 4.76)3d( 0.02) H 4 1S( 0.59) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 21.11106 0.88894 3 5 0 3 2 2 0.87 2(2) 1.90 21.06184 0.93816 3 5 0 3 2 2 0.94 3(3) 1.90 21.11106 0.88894 3 5 0 3 2 2 0.87 4(1) 1.80 21.11106 0.88894 3 5 0 3 2 2 0.87 5(2) 1.80 21.06184 0.93816 3 5 0 3 2 2 0.94 6(3) 1.80 21.11106 0.88894 3 5 0 3 2 2 0.87 7(1) 1.70 21.25207 0.74793 3 5 0 3 1 2 0.32 8(2) 1.70 20.76923 1.23077 3 6 0 2 1 2 0.94 9(3) 1.70 21.25207 0.74793 3 5 0 3 1 2 0.32 10(1) 1.60 20.18716 1.81284 3 5 0 3 2 3 0.87 11(2) 1.60 21.25207 0.74793 3 5 0 3 0 2 0.32 12(3) 1.60 20.18716 1.81284 3 5 0 3 2 3 0.87 13(4) 1.60 21.25207 0.74793 3 5 0 3 0 2 0.32 14(1) 1.50 19.96718 2.03282 3 3 0 5 0 3 0.87 15(2) 1.50 20.34708 1.65292 3 3 0 5 0 2 0.94 16(3) 1.50 19.96718 2.03282 3 3 0 5 0 3 0.87 17(4) 1.50 19.96718 2.03282 3 3 0 5 0 3 0.87 18(5) 1.50 20.34708 1.65292 3 3 0 5 0 2 0.94 19(6) 1.50 19.96718 2.03282 3 3 0 5 0 3 0.87 20(7) 1.50 19.96718 2.03282 3 3 0 5 0 3 0.87 21(8) 1.50 20.34708 1.65292 3 3 0 5 0 2 0.94 22(9) 1.50 19.96718 2.03282 3 3 0 5 0 3 0.87 23(1) 1.60 21.25207 0.74793 3 5 0 3 0 2 0.32 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 5.99832 ( 99.972% of 6) Valence Lewis 15.25375 ( 95.336% of 16) ================== ============================ Total Lewis 21.25207 ( 96.600% of 22) ----------------------------------------------------- Valence non-Lewis 0.71495 ( 3.250% of 22) Rydberg non-Lewis 0.03298 ( 0.150% of 22) ================== ============================ Total non-Lewis 0.74793 ( 3.400% of 22) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99430) BD ( 1) N 1 - C 2 ( 58.15%) 0.7626* N 1 s( 39.66%)p 1.51( 59.91%)d 0.01( 0.43%) -0.0000 0.6295 -0.0184 0.0007 -0.0001 -0.2057 0.0122 -0.0015 0.0003 0.7455 -0.0300 0.0015 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0202 -0.0044 0.0000 0.0000 0.0000 0.0000 -0.0496 -0.0072 -0.0369 -0.0031 ( 41.85%) 0.6469* C 2 s( 54.41%)p 0.84( 45.54%)d 0.00( 0.06%) -0.0000 0.7376 0.0044 -0.0017 -0.0008 0.2523 -0.0009 -0.0032 -0.0027 -0.6246 0.0366 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0114 0.0041 0.0000 0.0000 0.0000 0.0000 -0.0157 0.0050 -0.0118 0.0025 2. (1.99711) BD ( 2) N 1 - C 2 ( 71.00%) 0.8426* N 1 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 0.0088 0.0009 0.0016 0.0000 0.0000 0.0158 -0.0040 0.0553 0.0001 0.0000 0.0000 0.0000 0.0000 ( 29.00%) 0.5385* C 2 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0313 0.0058 -0.0000 0.0000 0.0000 0.0104 0.0005 -0.0358 -0.0017 0.0000 0.0000 0.0000 0.0000 3. (1.92190) BD ( 1) N 1 - H 4 ( 70.34%) 0.8387* N 1 s( 22.93%)p 3.35( 76.82%)d 0.01( 0.25%) -0.0014 0.4788 0.0017 -0.0031 -0.0006 0.8604 -0.0159 -0.0036 0.0006 -0.1641 0.0259 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0184 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0359 0.0036 -0.0297 0.0003 ( 29.66%) 0.5446* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0029 0.0005 -0.0248 0.0040 0.0000 4. (1.99609) BD ( 1) C 2 - O 3 ( 35.13%) 0.5927* C 2 s( 43.08%)p 1.32( 56.83%)d 0.00( 0.09%) -0.0000 0.6563 -0.0022 0.0022 0.0028 -0.0588 0.0331 0.0081 0.0003 0.7492 -0.0469 -0.0116 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0126 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0228 -0.0001 -0.0145 -0.0002 ( 64.87%) 0.8054* O 3 s( 36.79%)p 1.70( 62.58%)d 0.02( 0.62%) -0.0000 0.6064 -0.0134 0.0005 -0.0002 0.5476 -0.0085 -0.0012 -0.0010 -0.5707 0.0132 0.0020 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0611 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0305 -0.0024 -0.0392 -0.0022 5. (1.99185) BD ( 2) C 2 - O 3 ( 26.09%) 0.5108* C 2 s( 2.37%)p41.11( 97.47%)d 0.07( 0.16%) -0.0003 0.1530 -0.0146 -0.0065 -0.0058 -0.9641 -0.0201 -0.0096 0.0001 -0.2102 -0.0231 -0.0074 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0303 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0247 0.0000 -0.0064 -0.0018 ( 73.91%) 0.8597* O 3 s( 2.98%)p32.46( 96.60%)d 0.14( 0.43%) 0.0000 0.1723 -0.0083 -0.0020 0.0003 -0.7947 0.0036 0.0004 -0.0002 -0.5782 0.0086 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 0.0267 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0587 -0.0010 -0.0098 -0.0009 6. (1.99914) CR ( 1) N 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0017 -0.0000 -0.0000 -0.0000 0.0005 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 7. (1.99945) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 8. (1.99972) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 9. (1.72017) LP ( 1) N 1 s( 37.24%)p 1.68( 62.46%)d 0.01( 0.30%) 0.0011 0.6102 0.0111 0.0016 0.0005 -0.4611 -0.0136 -0.0006 0.0018 -0.6415 -0.0167 -0.0018 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0468 0.0039 -0.0000 -0.0000 -0.0000 -0.0000 0.0238 0.0006 0.0159 -0.0016 10. (1.97732) LP ( 1) O 3 s( 60.18%)p 0.66( 39.71%)d 0.00( 0.12%) -0.0005 0.7757 0.0080 0.0001 0.0001 -0.2527 -0.0025 -0.0015 -0.0013 0.5772 0.0063 0.0031 0.0027 0.0000 0.0000 0.0000 0.0000 0.0223 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0200 -0.0000 0.0167 -0.0001 11. (1.65500) LP ( 2) O 3 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0053 -0.0009 -0.0002 0.0000 0.0000 0.0279 -0.0010 -0.0585 0.0017 0.0000 0.0000 0.0000 0.0000 12. (0.00175) RY*( 1) N 1 s( 0.00%)p 1.00( 90.42%)d 0.11( 9.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0214 0.9495 -0.0463 -0.0048 0.0000 0.0000 0.0349 0.0401 0.2289 -0.2015 0.0000 0.0000 0.0000 0.0000 13. (0.00137) RY*( 2) N 1 s( 16.30%)p 4.18( 68.13%)d 0.95( 15.57%) 0.0000 -0.0186 0.4025 0.0228 -0.0114 0.0201 -0.6796 0.0253 -0.0253 0.0246 -0.4640 -0.0424 0.0053 -0.0000 -0.0000 -0.0000 -0.0000 -0.2427 0.2382 -0.0000 -0.0000 -0.0000 -0.0000 0.0921 -0.1742 0.0304 0.0163 14. (0.00029) RY*( 3) N 1 s( 12.85%)p 4.91( 63.06%)d 1.87( 24.09%) -0.0000 0.0239 0.3453 -0.0841 -0.0406 -0.0382 -0.2365 0.1037 0.0595 0.0520 0.6622 -0.3011 -0.1645 0.0000 0.0000 0.0000 0.0000 0.1765 0.0336 0.0000 0.0000 0.0000 0.0000 0.3675 0.0660 0.2612 0.0318 15. (0.00012) RY*( 4) N 1 s( 36.86%)p 0.43( 15.88%)d 1.28( 47.27%) 0.0000 0.0149 -0.2380 0.5565 -0.0448 -0.0030 0.0112 -0.0428 0.1078 0.0306 -0.2159 0.2856 -0.1268 0.0000 0.0000 0.0000 0.0000 0.2270 0.0631 0.0000 0.0000 0.0000 0.0000 0.4707 0.0606 0.4380 0.0100 16. (0.00005) RY*( 5) N 1 s( 9.19%)p 7.92( 72.79%)d 1.96( 18.02%) 17. (0.00003) RY*( 6) N 1 s( 9.55%)p 2.28( 21.76%)d 7.19( 68.69%) 18. (0.00000) RY*( 7) N 1 s( 32.31%)p 1.11( 35.82%)d 0.99( 31.87%) 19. (0.00000) RY*( 8) N 1 s( 97.36%)p 0.02( 1.94%)d 0.01( 0.70%) 20. (0.00000) RY*( 9) N 1 s( 1.84%)p50.15( 92.43%)d 3.11( 5.73%) 21. (0.00000) RY*(10) N 1 s( 67.90%)p 0.35( 23.48%)d 0.13( 8.62%) 22. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*(12) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY*(13) N 1 s( 3.38%)p 1.46( 4.92%)d27.16( 91.70%) 25. (0.00000) RY*(14) N 1 s( 1.67%)p 2.75( 4.58%)d56.25( 93.76%) 26. (0.00000) RY*(15) N 1 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 27. (0.00000) RY*(16) N 1 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 28. (0.00000) RY*(17) N 1 s( 0.00%)p 1.00( 5.75%)d16.39( 94.25%) 29. (0.00000) RY*(18) N 1 s( 0.00%)p 1.00( 3.82%)d25.15( 96.18%) 30. (0.00000) RY*(19) N 1 s( 8.50%)p10.33( 87.85%)d 0.43( 3.65%) 31. (0.00000) RY*(20) N 1 s( 1.04%)p 9.65( 10.07%)d85.20( 88.89%) 32. (0.00000) RY*(21) N 1 s( 1.10%)p87.79( 96.70%)d 1.99( 2.20%) 33. (0.00000) RY*(22) N 1 s( 0.33%)p 4.29( 1.40%)d99.99( 98.28%) 34. (0.01633) RY*( 1) C 2 s( 0.44%)p99.99( 99.18%)d 0.87( 0.38%) 0.0000 0.0115 0.0600 -0.0260 -0.0025 -0.0255 -0.2893 0.0386 -0.0281 0.0584 0.9460 -0.0821 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0503 0.0058 0.0000 0.0000 0.0000 0.0000 0.0314 0.0073 -0.0128 -0.0078 35. (0.00330) RY*( 2) C 2 s( 0.00%)p 1.00( 2.32%)d42.06( 97.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0390 -0.0928 0.1124 0.0216 0.0000 0.0000 -0.3621 0.0006 0.9195 0.0129 0.0000 0.0000 0.0000 0.0000 36. (0.00251) RY*( 3) C 2 s( 2.33%)p 2.69( 6.27%)d39.25( 91.40%) 0.0000 -0.0036 -0.0686 0.0373 0.1310 -0.0438 0.2025 -0.0009 -0.0153 -0.0114 0.1249 -0.0133 -0.0607 -0.0000 -0.0000 -0.0000 -0.0000 0.6737 0.0040 -0.0000 -0.0000 -0.0000 -0.0000 -0.6735 -0.0403 0.0094 0.0695 37. (0.00120) RY*( 4) C 2 s( 6.86%)p11.33( 77.67%)d 2.26( 15.47%) -0.0000 0.0036 0.1768 -0.1671 0.0967 0.0129 -0.8227 -0.0516 0.1700 0.0084 -0.2444 0.0747 -0.0532 -0.0000 -0.0000 -0.0000 -0.0000 -0.0375 -0.1339 -0.0000 -0.0000 -0.0000 -0.0000 -0.3376 -0.1009 -0.1054 -0.0119 38. (0.00010) RY*( 5) C 2 s( 85.54%)p 0.04( 3.08%)d 0.13( 11.38%) 0.0000 0.0101 0.9085 0.0314 -0.1698 -0.0182 0.0538 0.0444 -0.0657 -0.0001 -0.0320 0.0286 0.1394 0.0000 0.0000 0.0000 0.0000 0.2534 0.0469 0.0000 0.0000 0.0000 0.0000 0.1328 0.0597 0.1557 0.0446 39. (0.00003) RY*( 6) C 2 s( 6.34%)p11.82( 74.95%)d 2.95( 18.70%) 40. (0.00000) RY*( 7) C 2 s( 72.52%)p 0.28( 20.36%)d 0.10( 7.13%) 41. (0.00000) RY*( 8) C 2 s( 0.87%)p99.99( 97.34%)d 2.07( 1.79%) 42. (0.00000) RY*( 9) C 2 s( 93.66%)p 0.03( 3.18%)d 0.03( 3.16%) 43. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 98.97%)d 0.01( 1.03%) 44. (0.00000) RY*(11) C 2 s( 0.00%)p 1.00( 91.22%)d 0.10( 8.78%) 45. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 46. (0.00000) RY*(13) C 2 s( 26.70%)p 0.39( 10.37%)d 2.36( 62.93%) 47. (0.00000) RY*(14) C 2 s( 0.23%)p 6.24( 1.44%)d99.99( 98.33%) 48. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 7.67%)d12.04( 92.33%) 49. (0.00000) RY*(16) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(17) C 2 s( 0.25%)p99.99( 99.26%)d 2.02( 0.49%) 51. (0.00000) RY*(18) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(19) C 2 s( 1.39%)p70.52( 97.71%)d 0.65( 0.90%) 53. (0.00000) RY*(20) C 2 s( 0.20%)p 3.61( 0.74%)d99.99( 99.06%) 54. (0.00000) RY*(21) C 2 s( 2.72%)p 3.12( 8.49%)d32.63( 88.79%) 55. (0.00000) RY*(22) C 2 s( 0.11%)p 1.11( 0.12%)d99.99( 99.77%) 56. (0.00238) RY*( 1) O 3 s( 0.00%)p 1.00( 93.39%)d 0.07( 6.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 0.9656 -0.0146 -0.0310 0.0000 0.0000 0.0876 -0.0848 -0.1473 0.1719 0.0000 0.0000 0.0000 0.0000 57. (0.00165) RY*( 2) O 3 s( 1.19%)p76.22( 90.74%)d 6.78( 8.07%) -0.0000 0.0009 0.1088 -0.0005 -0.0076 0.0071 -0.8837 0.0206 0.0300 -0.0016 -0.3527 -0.0245 -0.0032 -0.0000 -0.0000 -0.0000 -0.0000 0.1593 -0.1255 -0.0000 -0.0000 -0.0000 -0.0000 -0.1309 0.1479 0.0236 -0.0011 58. (0.00021) RY*( 3) O 3 s( 15.93%)p 4.74( 75.50%)d 0.54( 8.56%) -0.0000 -0.0044 0.3663 -0.1568 -0.0227 0.0072 -0.2684 0.0460 -0.0753 -0.0196 0.7761 -0.2680 0.0264 0.0000 0.0000 0.0000 0.0000 0.1464 0.1178 0.0000 0.0000 0.0000 0.0000 0.1775 0.0212 0.1190 0.0644 59. (0.00014) RY*( 4) O 3 s( 7.31%)p 4.22( 30.85%)d 8.46( 61.84%) -0.0000 0.0284 0.2533 -0.0898 -0.0096 0.0277 0.2359 0.1119 -0.0118 -0.0688 -0.4208 -0.2400 -0.0044 0.0000 0.0000 0.0000 0.0000 0.4937 0.0575 0.0000 0.0000 0.0000 0.0000 0.4635 0.0282 0.3929 0.0374 60. (0.00004) RY*( 5) O 3 s( 4.03%)p20.87( 84.15%)d 2.93( 11.81%) 61. (0.00000) RY*( 6) O 3 s( 0.10%)p99.99( 99.62%)d 2.82( 0.28%) 62. (0.00000) RY*( 7) O 3 s( 97.05%)p 0.02( 1.52%)d 0.01( 1.43%) 63. (0.00000) RY*( 8) O 3 s( 6.21%)p12.44( 77.21%)d 2.67( 16.59%) 64. (0.00000) RY*( 9) O 3 s( 99.83%)p 0.00( 0.15%)d 0.00( 0.02%) 65. (0.00000) RY*(10) O 3 s( 53.56%)p 0.31( 16.42%)d 0.56( 30.02%) 66. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 67. (0.00000) RY*(12) O 3 s( 0.00%)p 1.00(100.00%) 68. (0.00000) RY*(13) O 3 s( 10.76%)p 1.59( 17.13%)d 6.70( 72.11%) 69. (0.00000) RY*(14) O 3 s( 0.30%)p 8.59( 2.54%)d99.99( 97.17%) 70. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 0.89%)d99.99( 99.11%) 71. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 72. (0.00000) RY*(17) O 3 s( 0.00%)p 1.00( 2.54%)d38.31( 97.46%) 73. (0.00000) RY*(18) O 3 s( 0.00%)p 1.00( 2.84%)d34.16( 97.16%) 74. (0.00000) RY*(19) O 3 s( 1.30%)p73.37( 95.73%)d 2.27( 2.96%) 75. (0.00000) RY*(20) O 3 s( 0.01%)p 1.00( 5.22%)d18.17( 94.77%) 76. (0.00000) RY*(21) O 3 s( 2.44%)p 1.47( 3.58%)d38.50( 93.98%) 77. (0.00000) RY*(22) O 3 s( 0.02%)p30.78( 0.75%)d99.99( 99.23%) 78. (0.00060) RY*( 1) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 79. (0.00046) RY*( 2) H 4 s( 78.31%)p 0.28( 21.69%) -0.0010 0.8839 -0.0430 0.1337 0.4462 0.0000 80. (0.00023) RY*( 3) H 4 s( 85.38%)p 0.17( 14.62%) 0.0004 0.2359 0.8934 0.0034 -0.3823 0.0000 81. (0.00018) RY*( 4) H 4 s( 35.46%)p 1.82( 64.54%) 0.0001 -0.3953 0.4454 0.0937 0.7979 0.0000 82. (0.00002) RY*( 5) H 4 s( 0.91%)p99.99( 99.09%) 83. (0.01406) BD*( 1) N 1 - C 2 ( 41.85%) 0.6469* N 1 s( 39.66%)p 1.51( 59.91%)d 0.01( 0.43%) 0.0000 -0.6295 0.0184 -0.0007 0.0001 0.2057 -0.0122 0.0015 -0.0003 -0.7455 0.0300 -0.0015 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0202 0.0044 -0.0000 -0.0000 -0.0000 -0.0000 0.0496 0.0072 0.0369 0.0031 ( 58.15%) -0.7626* C 2 s( 54.41%)p 0.84( 45.54%)d 0.00( 0.06%) 0.0000 -0.7376 -0.0044 0.0017 0.0008 -0.2523 0.0009 0.0032 0.0027 0.6246 -0.0366 -0.0123 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0114 -0.0041 -0.0000 -0.0000 -0.0000 -0.0000 0.0157 -0.0050 0.0118 -0.0025 84. (0.33985) BD*( 2) N 1 - C 2 ( 29.00%) 0.5385* N 1 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9983 -0.0088 -0.0009 -0.0016 -0.0000 -0.0000 -0.0158 0.0040 -0.0553 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 ( 71.00%) -0.8426* C 2 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9988 -0.0313 -0.0058 0.0000 -0.0000 -0.0000 -0.0104 -0.0005 0.0358 0.0017 -0.0000 -0.0000 -0.0000 -0.0000 85. (0.02267) BD*( 1) N 1 - H 4 ( 29.66%) 0.5446* N 1 s( 22.93%)p 3.35( 76.82%)d 0.01( 0.25%) 0.0014 -0.4788 -0.0017 0.0031 0.0006 -0.8604 0.0159 0.0036 -0.0006 0.1641 -0.0259 -0.0005 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0184 0.0041 -0.0000 -0.0000 -0.0000 -0.0000 -0.0359 -0.0036 0.0297 -0.0003 ( 70.34%) -0.8387* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0029 -0.0005 0.0248 -0.0040 -0.0000 86. (0.04322) BD*( 1) C 2 - O 3 ( 64.87%) 0.8054* C 2 s( 43.08%)p 1.32( 56.83%)d 0.00( 0.09%) -0.0000 0.6563 -0.0022 0.0022 0.0028 -0.0588 0.0331 0.0081 0.0003 0.7492 -0.0469 -0.0116 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0126 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0228 -0.0001 -0.0145 -0.0002 ( 35.13%) -0.5927* O 3 s( 36.79%)p 1.70( 62.58%)d 0.02( 0.62%) -0.0000 0.6064 -0.0134 0.0005 -0.0002 0.5476 -0.0085 -0.0012 -0.0010 -0.5707 0.0132 0.0020 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0611 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0305 -0.0024 -0.0392 -0.0022 87. (0.29514) BD*( 2) C 2 - O 3 ( 73.91%) 0.8597* C 2 s( 2.37%)p41.11( 97.47%)d 0.07( 0.16%) -0.0003 0.1530 -0.0146 -0.0065 -0.0058 -0.9641 -0.0201 -0.0096 0.0001 -0.2102 -0.0231 -0.0074 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0303 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0247 0.0000 -0.0064 -0.0018 ( 26.09%) -0.5108* O 3 s( 2.98%)p32.46( 96.60%)d 0.14( 0.43%) 0.0000 0.1723 -0.0083 -0.0020 0.0003 -0.7947 0.0036 0.0004 -0.0002 -0.5782 0.0086 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 0.0267 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0587 -0.0010 -0.0098 -0.0009 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - C 2 90.0 107.8 90.0 105.2 2.6 90.0 293.1 5.3 2. BD ( 2) N 1 - C 2 90.0 107.8 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) N 1 - H 4 90.0 342.8 90.0 350.7 7.9 -- -- -- 4. BD ( 1) C 2 - O 3 90.0 114.9 90.0 91.4 23.5 90.0 314.1 19.3 5. BD ( 2) C 2 - O 3 90.0 114.9 90.0 193.7 78.8 90.0 215.7 79.2 9. LP ( 1) N 1 -- -- 90.0 234.3 -- -- -- -- 10. LP ( 1) O 3 -- -- 90.0 113.6 -- -- -- -- 11. LP ( 2) O 3 -- -- 0.0 0.0 -- -- -- -- 84. BD*( 2) N 1 - C 2 90.0 107.8 0.0 0.0 90.0 0.0 0.0 90.0 87. BD*( 2) C 2 - O 3 90.0 114.9 90.0 193.7 78.8 90.0 215.7 79.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 85. BD*( 1) N 1 - H 4 1.32 1.42 0.039 1. BD ( 1) N 1 - C 2 / 86. BD*( 1) C 2 - O 3 7.47 1.65 0.100 2. BD ( 2) N 1 - C 2 / 56. RY*( 1) O 3 1.89 1.25 0.043 2. BD ( 2) N 1 - C 2 / 78. RY*( 1) H 4 0.69 2.20 0.035 2. BD ( 2) N 1 - C 2 / 84. BD*( 2) N 1 - C 2 2.64 0.39 0.031 3. BD ( 1) N 1 - H 4 / 34. RY*( 1) C 2 2.21 1.92 0.059 3. BD ( 1) N 1 - H 4 / 36. RY*( 3) C 2 0.94 3.66 0.053 3. BD ( 1) N 1 - H 4 / 37. RY*( 4) C 2 0.79 3.32 0.047 3. BD ( 1) N 1 - H 4 / 85. BD*( 1) N 1 - H 4 1.04 1.06 0.030 3. BD ( 1) N 1 - H 4 / 86. BD*( 1) C 2 - O 3 2.89 1.29 0.055 3. BD ( 1) N 1 - H 4 / 87. BD*( 2) C 2 - O 3 16.13 0.70 0.101 4. BD ( 1) C 2 - O 3 / 34. RY*( 1) C 2 0.94 2.40 0.042 4. BD ( 1) C 2 - O 3 / 83. BD*( 1) N 1 - C 2 7.39 1.86 0.105 5. BD ( 2) C 2 - O 3 / 13. RY*( 2) N 1 1.15 1.60 0.038 5. BD ( 2) C 2 - O 3 / 83. BD*( 1) N 1 - C 2 2.01 1.22 0.044 5. BD ( 2) C 2 - O 3 / 85. BD*( 1) N 1 - H 4 3.48 0.90 0.050 5. BD ( 2) C 2 - O 3 / 86. BD*( 1) C 2 - O 3 0.53 1.13 0.022 5. BD ( 2) C 2 - O 3 / 87. BD*( 2) C 2 - O 3 1.13 0.54 0.024 6. CR ( 1) N 1 / 34. RY*( 1) C 2 4.95 15.43 0.248 6. CR ( 1) N 1 / 38. RY*( 5) C 2 0.71 15.15 0.092 6. CR ( 1) N 1 / 79. RY*( 2) H 4 0.81 16.08 0.102 6. CR ( 1) N 1 / 86. BD*( 1) C 2 - O 3 5.43 14.81 0.256 7. CR ( 1) C 2 / 14. RY*( 3) N 1 1.66 11.53 0.123 7. CR ( 1) C 2 / 59. RY*( 4) O 3 0.90 11.78 0.092 7. CR ( 1) C 2 / 85. BD*( 1) N 1 - H 4 0.77 10.61 0.081 8. CR ( 1) O 3 / 34. RY*( 1) C 2 5.75 20.18 0.305 8. CR ( 1) O 3 / 83. BD*( 1) N 1 - C 2 4.10 19.64 0.254 9. LP ( 1) N 1 / 17. RY*( 6) N 1 0.62 2.38 0.037 9. LP ( 1) N 1 / 34. RY*( 1) C 2 4.20 1.68 0.080 9. LP ( 1) N 1 / 36. RY*( 3) C 2 0.86 3.43 0.052 9. LP ( 1) N 1 / 38. RY*( 5) C 2 0.53 1.40 0.026 9. LP ( 1) N 1 / 41. RY*( 8) C 2 0.65 2.29 0.037 9. LP ( 1) N 1 / 81. RY*( 4) H 4 0.53 1.98 0.031 9. LP ( 1) N 1 / 83. BD*( 1) N 1 - C 2 0.84 1.14 0.030 9. LP ( 1) N 1 / 85. BD*( 1) N 1 - H 4 2.76 0.83 0.046 9. LP ( 1) N 1 / 86. BD*( 1) C 2 - O 3 11.35 1.06 0.104 9. LP ( 1) N 1 / 87. BD*( 2) C 2 - O 3 28.17 0.46 0.102 10. LP ( 1) O 3 / 34. RY*( 1) C 2 16.35 2.02 0.163 10. LP ( 1) O 3 / 41. RY*( 8) C 2 1.99 2.64 0.065 10. LP ( 1) O 3 / 58. RY*( 3) O 3 0.50 1.71 0.026 10. LP ( 1) O 3 / 83. BD*( 1) N 1 - C 2 12.45 1.48 0.122 11. LP ( 2) O 3 / 28. RY*( 17) N 1 0.81 1.50 0.034 11. LP ( 2) O 3 / 35. RY*( 2) C 2 2.78 3.41 0.096 11. LP ( 2) O 3 / 43. RY*( 10) C 2 1.01 1.08 0.032 11. LP ( 2) O 3 / 72. RY*( 17) O 3 0.77 1.86 0.037 11. LP ( 2) O 3 / 84. BD*( 2) N 1 - C 2 122.48 0.33 0.179 84. BD*( 2) N 1 - C 2 / 12. RY*( 1) N 1 1.15 0.72 0.062 84. BD*( 2) N 1 - C 2 / 28. RY*( 17) N 1 1.06 1.17 0.076 84. BD*( 2) N 1 - C 2 / 35. RY*( 2) C 2 1.21 3.09 0.132 84. BD*( 2) N 1 - C 2 / 43. RY*( 10) C 2 2.41 0.75 0.092 84. BD*( 2) N 1 - C 2 / 56. RY*( 1) O 3 0.68 0.86 0.052 87. BD*( 2) C 2 - O 3 / 36. RY*( 3) C 2 0.93 2.96 0.121 87. BD*( 2) C 2 - O 3 / 38. RY*( 5) C 2 0.73 0.94 0.061 87. BD*( 2) C 2 - O 3 / 57. RY*( 2) O 3 0.76 0.86 0.059 87. BD*( 2) C 2 - O 3 / 85. BD*( 1) N 1 - H 4 5.99 0.36 0.104 87. BD*( 2) C 2 - O 3 / 86. BD*( 1) C 2 - O 3 11.08 0.59 0.176 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CHNO) 1. BD ( 1) N 1 - C 2 1.99430 -1.01175 86(g),85(g) 2. BD ( 2) N 1 - C 2 1.99711 -0.38712 84(g),56(v),78(v) 3. BD ( 1) N 1 - H 4 1.92190 -0.65743 87(v),86(v),34(v),85(g) 36(v),37(v) 4. BD ( 1) C 2 - O 3 1.99609 -1.13741 83(g),34(g) 5. BD ( 2) C 2 - O 3 1.99185 -0.49592 85(v),83(g),87(g),13(v) 86(g) 6. CR ( 1) N 1 1.99914 -14.17059 86(v),34(v),79(v),38(v) 7. CR ( 1) C 2 1.99945 -10.19923 14(v),59(v),85(v) 8. CR ( 1) O 3 1.99972 -18.91777 34(v),83(v) 9. LP ( 1) N 1 1.72017 -0.42080 87(v),86(v),34(v),85(g) 36(v),83(g),41(v),17(g) 38(v),81(v) 10. LP ( 1) O 3 1.97732 -0.76364 34(v),83(v),41(v),58(g) 11. LP ( 2) O 3 1.65500 -0.32193 84(v),35(v),43(v),28(r) 72(g) 12. RY*( 1) N 1 0.00175 0.72357 13. RY*( 2) N 1 0.00137 1.10553 14. RY*( 3) N 1 0.00029 1.32703 15. RY*( 4) N 1 0.00012 2.61408 16. RY*( 5) N 1 0.00005 3.67109 17. RY*( 6) N 1 0.00003 1.95590 18. RY*( 7) N 1 0.00000 1.67767 19. RY*( 8) N 1 0.00000 34.21781 20. RY*( 9) N 1 0.00000 1.28072 21. RY*( 10) N 1 0.00000 1.48947 22. RY*( 11) N 1 0.00000 3.14763 23. RY*( 12) N 1 0.00000 1.19198 24. RY*( 13) N 1 0.00000 1.09045 25. RY*( 14) N 1 0.00000 4.64662 26. RY*( 15) N 1 0.00000 1.04201 27. RY*( 16) N 1 0.00000 4.64222 28. RY*( 17) N 1 0.00000 1.17559 29. RY*( 18) N 1 0.00000 4.67314 30. RY*( 19) N 1 0.00000 3.35119 31. RY*( 20) N 1 0.00000 4.54144 32. RY*( 21) N 1 0.00000 1.09899 33. RY*( 22) N 1 0.00000 4.71416 34. RY*( 1) C 2 0.01633 1.25877 35. RY*( 2) C 2 0.00330 3.09304 36. RY*( 3) C 2 0.00251 3.00733 37. RY*( 4) C 2 0.00120 2.66546 38. RY*( 5) C 2 0.00010 0.98369 39. RY*( 6) C 2 0.00003 3.55431 40. RY*( 7) C 2 0.00000 10.14444 41. RY*( 8) C 2 0.00000 1.87153 42. RY*( 9) C 2 0.00000 5.69190 43. RY*( 10) C 2 0.00000 0.75605 44. RY*( 11) C 2 0.00000 1.51973 45. RY*( 12) C 2 0.00000 1.24620 46. RY*( 13) C 2 0.00000 4.10091 47. RY*( 14) C 2 0.00000 2.43003 48. RY*( 15) C 2 0.00000 2.55568 49. RY*( 16) C 2 0.00000 1.53911 50. RY*( 17) C 2 0.00000 1.52522 51. RY*( 18) C 2 0.00000 2.32075 52. RY*( 19) C 2 0.00000 1.70652 53. RY*( 20) C 2 0.00000 2.49410 54. RY*( 21) C 2 0.00000 2.77904 55. RY*( 22) C 2 0.00000 1.74322 56. RY*( 1) O 3 0.00238 0.86615 57. RY*( 2) O 3 0.00165 0.90139 58. RY*( 3) O 3 0.00021 0.94208 59. RY*( 4) O 3 0.00014 1.58012 60. RY*( 5) O 3 0.00004 3.80988 61. RY*( 6) O 3 0.00000 4.88744 62. RY*( 7) O 3 0.00000 1.26892 63. RY*( 8) O 3 0.00000 1.22174 64. RY*( 9) O 3 0.00000 49.20354 65. RY*( 10) O 3 0.00000 2.49010 66. RY*( 11) O 3 0.00000 0.79772 67. RY*( 12) O 3 0.00000 4.91433 68. RY*( 13) O 3 0.00000 2.04246 69. RY*( 14) O 3 0.00000 6.65254 70. RY*( 15) O 3 0.00000 1.46237 71. RY*( 16) O 3 0.00000 6.64731 72. RY*( 17) O 3 0.00000 1.54063 73. RY*( 18) O 3 0.00000 6.65176 74. RY*( 19) O 3 0.00000 2.44334 75. RY*( 20) O 3 0.00000 6.58694 76. RY*( 21) O 3 0.00000 1.54642 77. RY*( 22) O 3 0.00000 6.66023 78. RY*( 1) H 4 0.00060 1.80860 79. RY*( 2) H 4 0.00046 1.91381 80. RY*( 3) H 4 0.00023 1.36610 81. RY*( 4) H 4 0.00018 1.55666 82. RY*( 5) H 4 0.00002 2.74603 83. BD*( 1) N 1 - C 2 0.01406 0.71972 84. BD*( 2) N 1 - C 2 0.33985 0.00511 43(g),35(g),12(g),28(g) 56(v) 85. BD*( 1) N 1 - H 4 0.02267 0.40598 86. BD*( 1) C 2 - O 3 0.04322 0.63588 87. BD*( 2) C 2 - O 3 0.29514 0.04342 86(g),85(v),36(g),57(g) 38(g) ------------------------------- Total Lewis 21.25207 ( 96.6003%) Valence non-Lewis 0.71495 ( 3.2498%) Rydberg non-Lewis 0.03298 ( 0.1499%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C1H1N1O1\ESSELMAN\09-Aug- 2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\CHON iso cyanic acid (atoms only)\\0,1\N,0,0.,0.,0.\C,0,-0.369818,1.153543,0.\O ,0,-0.859957,2.210048,0.\H,0,0.962566,-0.297189,0.\\Version=ES64L-G16R evC.01\State=1-A'\HF=-168.7423917\RMSD=7.076e-09\Dipole=0.7705006,-0.3 621889,0.\Quadrupole=1.9647355,-1.7220966,-0.2426389,-1.0408321,0.,0.\ PG=CS [SG(C1H1N1O1)]\\@ The archive entry for this job was punched. THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 9 17:04:26 2026.