Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385438/Gau-63555.inp" -scrdir="/scratch/webmo-1704971/385438/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 63556. 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 6-Jun-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,NBO7Read) ----------------------------------------------------- 1/38=1,163=2,172=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=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------- CHON isocyanic acid ------------------- 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 Running external command "gaunbo7 R" input file "/scratch/webmo-1704971/385438/Gau-63556.EIn" output file "/scratch/webmo-1704971/385438/Gau-63556.EOu" message file "/scratch/webmo-1704971/385438/Gau-63556.EMs" fchk file "/scratch/webmo-1704971/385438/Gau-63556.EFC" mat. el file "/scratch/webmo-1704971/385438/Gau-63556.EUF" Writing WrtUnf unformatted file "/scratch/webmo-1704971/385438/Gau-63556.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 25 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 25 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 25 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 48 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 48 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 48 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 75 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 4 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 6 to matrix element file. Write BOND TYPES from file 0 offset 0 length 6 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 4 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 4 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 4 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 4 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 4 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 16 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 4 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 4 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 4 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 4 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 4 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 4 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 4 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 4 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 12 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 12 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 3828 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 3828 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 3828 length 3828 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 3828 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 7569 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 11484 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 87 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 7569 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 3828 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 3828 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 3828 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 3828 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: CHON isocyanic acid NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 1.99999 -14.34714 2 N 1 s Val( 2s) 1.41278 -0.44066 3 N 1 s Ryd( 3s) 0.00102 1.44301 4 N 1 s Ryd( 4s) 0.00003 3.33200 5 N 1 s Ryd( 5s) 0.00000 32.83325 6 N 1 px Val( 2p) 1.41790 -0.21998 7 N 1 px Ryd( 3p) 0.00158 0.63907 8 N 1 px Ryd( 4p) 0.00009 0.65211 9 N 1 px Ryd( 5p) 0.00000 4.22261 10 N 1 py Val( 2p) 1.39868 -0.21675 11 N 1 py Ryd( 3p) 0.00259 0.61637 12 N 1 py Ryd( 4p) 0.00029 1.01594 13 N 1 py Ryd( 5p) 0.00001 4.54212 14 N 1 pz Val( 2p) 1.51111 -0.24331 15 N 1 pz Ryd( 3p) 0.00187 0.47243 16 N 1 pz Ryd( 4p) 0.00000 0.66338 17 N 1 pz Ryd( 5p) 0.00000 3.71167 18 N 1 dxy Ryd( 3d) 0.00437 1.72209 19 N 1 dxy Ryd( 4d) 0.00007 5.05887 20 N 1 dxz Ryd( 3d) 0.00034 1.13353 21 N 1 dxz Ryd( 4d) 0.00002 4.67248 22 N 1 dyz Ryd( 3d) 0.00473 1.34430 23 N 1 dyz Ryd( 4d) 0.00004 4.85524 24 N 1 dx2y2 Ryd( 3d) 0.00535 2.06538 25 N 1 dx2y2 Ryd( 4d) 0.00006 5.09340 26 N 1 dz2 Ryd( 3d) 0.00290 1.53336 27 N 1 dz2 Ryd( 4d) 0.00001 4.81875 28 C 2 s Cor( 1s) 1.99998 -10.32422 29 C 2 s Val( 2s) 0.70400 -0.04612 30 C 2 s Ryd( 3s) 0.00038 1.29976 31 C 2 s Ryd( 5s) 0.00004 14.44800 32 C 2 s Ryd( 4s) 0.00003 6.00699 33 C 2 px Val( 2p) 0.76291 -0.09937 34 C 2 px Ryd( 3p) 0.00281 0.81492 35 C 2 px Ryd( 5p) 0.00012 2.17360 36 C 2 px Ryd( 4p) 0.00001 0.95347 37 C 2 py Val( 2p) 0.83660 0.10206 38 C 2 py Ryd( 3p) 0.01526 1.16319 39 C 2 py Ryd( 5p) 0.00021 2.95298 40 C 2 py Ryd( 4p) 0.00001 2.20947 41 C 2 pz Val( 2p) 0.82047 -0.13667 42 C 2 pz Ryd( 3p) 0.00058 0.76047 43 C 2 pz Ryd( 5p) 0.00004 1.96340 44 C 2 pz Ryd( 4p) 0.00004 0.76685 45 C 2 dxy Ryd( 4d) 0.00161 3.01575 46 C 2 dxy Ryd( 3d) 0.00007 2.55722 47 C 2 dxz Ryd( 4d) 0.00046 2.18509 48 C 2 dxz Ryd( 3d) 0.00001 1.95378 49 C 2 dyz Ryd( 4d) 0.00260 2.76043 50 C 2 dyz Ryd( 3d) 0.00000 2.23059 51 C 2 dx2y2 Ryd( 4d) 0.00184 3.08106 52 C 2 dx2y2 Ryd( 3d) 0.00011 2.68405 53 C 2 dz2 Ryd( 4d) 0.00041 2.44144 54 C 2 dz2 Ryd( 3d) 0.00004 2.24431 55 O 3 s Cor( 1s) 1.99999 -19.18781 56 O 3 s Val( 2s) 1.70692 -0.70956 57 O 3 s Ryd( 3s) 0.00069 2.44074 58 O 3 s Ryd( 4s) 0.00003 2.75484 59 O 3 s Ryd( 5s) 0.00000 44.04035 60 O 3 px Val( 2p) 1.55593 -0.31590 61 O 3 px Ryd( 3p) 0.00132 0.60014 62 O 3 px Ryd( 4p) 0.00005 0.74294 63 O 3 px Ryd( 5p) 0.00001 5.12667 64 O 3 py Val( 2p) 1.55895 -0.32334 65 O 3 py Ryd( 3p) 0.00075 0.77797 66 O 3 py Ryd( 4p) 0.00036 0.82163 67 O 3 py Ryd( 5p) 0.00002 5.93892 68 O 3 pz Val( 2p) 1.64836 -0.31856 69 O 3 pz Ryd( 3p) 0.00231 0.56682 70 O 3 pz Ryd( 4p) 0.00001 0.71826 71 O 3 pz Ryd( 5p) 0.00000 4.91870 72 O 3 dxy Ryd( 3d) 0.00661 1.97357 73 O 3 dxy Ryd( 4d) 0.00002 7.00444 74 O 3 dxz Ryd( 3d) 0.00120 1.54421 75 O 3 dxz Ryd( 4d) 0.00001 6.71794 76 O 3 dyz Ryd( 3d) 0.00525 1.69124 77 O 3 dyz Ryd( 4d) 0.00004 6.93677 78 O 3 dx2y2 Ryd( 3d) 0.00659 1.93973 79 O 3 dx2y2 Ryd( 4d) 0.00002 7.01410 80 O 3 dz2 Ryd( 3d) 0.00233 1.72596 81 O 3 dz2 Ryd( 4d) 0.00000 6.77095 82 H 4 s Val( 1s) 0.58394 0.07274 83 H 4 s Ryd( 3s) 0.00029 2.08460 84 H 4 s Ryd( 2s) 0.00016 0.81067 85 H 4 px Ryd( 2p) 0.00057 2.53247 86 H 4 py Ryd( 2p) 0.00025 1.90967 87 H 4 pz Ryd( 2p) 0.00052 1.74260 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 -0.76586 1.99999 5.74048 0.02539 7.76586 C 2 0.84936 1.99998 3.12398 0.02667 5.15064 O 3 -0.49777 1.99999 6.47016 0.02762 8.49777 H 4 0.41426 0.00000 0.58394 0.00179 0.58574 ==================================================================== * Total * 0.00000 5.99996 15.91856 0.08147 22.00000 Natural Population --------------------------------------------------------- Core 5.99996 ( 99.9994% of 6) Valence 15.91856 ( 99.4910% of 16) Natural Minimal Basis 21.91853 ( 99.6297% of 22) Natural Rydberg Basis 0.08147 ( 0.3703% 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( 2.42)3p( 0.02)4d( 0.01) O 3 [core]2s( 1.71)2p( 4.76)3d( 0.02) H 4 1s( 0.58) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 20.97550 1.02450 3 5 0 3 2 2 2 2 1.72 21.10927 0.89073 3 5 0 3 1 2 3 2 1.65 21.24634 0.75366 3 5 0 3 0 2 4 2 1.63 21.24634 0.75366 3 5 0 3 0 2 5 2 1.56 20.82175 1.17825 3 4 0 4 0 2 6 2 1.51 20.34108 1.65892 3 3 0 5 0 2 7 2 1.65 21.24634 0.75366 3 5 0 3 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 5.99996 ( 99.999% of 6) Valence Lewis 15.24638 ( 95.290% of 16) ================== ============================= Total Lewis 21.24634 ( 96.574% of 22) ----------------------------------------------------- Valence non-Lewis 0.72071 ( 3.276% of 22) Rydberg non-Lewis 0.03295 ( 0.150% of 22) ================== ============================= Total non-Lewis 0.75366 ( 3.426% of 22) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) N 1 s(100.00%) 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99998) CR ( 1) C 2 s(100.00%) 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) O 3 s(100.00%) 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.72128) LP ( 1) N 1 s( 40.22%)p 1.48( 59.51%)d 0.01( 0.27%) 0.0000 0.6341 0.0122 -0.0004 0.0006 -0.4223 -0.0149 -0.0009 -0.0004 -0.6452 -0.0155 0.0022 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0443 0.0027 0.0000 0.0000 0.0000 0.0000 0.0232 0.0013 0.0139 -0.0010 5. (1.97822) LP ( 1) O 3 s( 60.53%)p 0.65( 39.38%)d 0.00( 0.10%) 0.0000 0.7779 0.0094 -0.0002 0.0000 -0.2520 -0.0024 0.0002 -0.0010 0.5746 0.0064 -0.0008 0.0021 0.0000 0.0000 0.0000 0.0000 0.0205 0.0001 0.0000 0.0000 0.0000 0.0000 0.0185 0.0001 0.0153 0.0001 6. (1.65484) LP ( 2) O 3 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 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 0.9980 0.0056 0.0021 -0.0015 0.0000 0.0000 0.0269 -0.0006 -0.0562 0.0010 0.0000 0.0000 0.0000 0.0000 7. (1.99724) BD ( 1) N 1- C 2 ( 71.01%) 0.8427* N 1 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 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 0.9984 0.0083 0.0005 -0.0006 0.0000 0.0000 0.0145 -0.0033 0.0543 0.0005 0.0000 0.0000 0.0000 0.0000 ( 28.99%) 0.5385* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 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 0.9986 0.0296 0.0039 0.0055 0.0000 0.0000 0.0140 -0.0035 -0.0400 0.0013 0.0000 0.0000 0.0000 0.0000 8. (1.99516) BD ( 2) N 1- C 2 ( 58.12%) 0.7623* N 1 s( 39.54%)p 1.52( 60.06%)d 0.01( 0.39%) 0.0000 0.6285 -0.0207 -0.0014 -0.0002 -0.2008 0.0113 0.0026 -0.0002 0.7479 -0.0293 -0.0040 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0187 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0484 -0.0051 -0.0348 -0.0021 ( 41.88%) 0.6472* C 2 s( 53.69%)p 0.86( 46.23%)d 0.00( 0.09%) 0.0000 0.7327 -0.0053 0.0007 0.0004 0.2578 0.0002 0.0001 0.0006 -0.6282 0.0342 0.0072 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.0056 0.0000 0.0000 0.0000 0.0000 -0.0179 -0.0080 -0.0145 -0.0042 9. (1.91194) BD ( 1) N 1- H 4 ( 70.61%) 0.8403* N 1 s( 20.09%)p 3.97( 79.66%)d 0.01( 0.25%) 0.0000 0.4482 0.0020 0.0024 -0.0007 0.8814 -0.0155 0.0038 -0.0008 -0.1374 0.0259 0.0011 0.0005 0.0000 0.0000 0.0000 0.0000 0.0200 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0343 0.0014 -0.0296 0.0013 ( 29.39%) 0.5421* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0039 -0.0008 -0.0221 0.0101 0.0000 10. (1.99584) BD ( 1) C 2- O 3 ( 35.03%) 0.5919* C 2 s( 43.41%)p 1.30( 56.46%)d 0.00( 0.13%) 0.0000 0.6589 0.0029 -0.0014 -0.0019 -0.0482 0.0315 0.0060 -0.0006 0.7478 -0.0440 -0.0091 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0148 -0.0049 0.0000 0.0000 0.0000 0.0000 -0.0269 -0.0026 -0.0171 -0.0023 ( 64.97%) 0.8060* O 3 s( 36.33%)p 1.74( 63.12%)d 0.02( 0.55%) 0.0000 0.6025 -0.0163 -0.0007 0.0001 0.5550 -0.0089 -0.0022 0.0004 -0.5682 0.0138 0.0061 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.0581 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0278 -0.0012 -0.0368 -0.0012 11. (1.99186) BD ( 2) C 2- O 3 ( 26.10%) 0.5109* C 2 s( 2.69%)p36.14( 97.09%)d 0.08( 0.22%) 0.0000 0.1630 0.0156 0.0057 0.0031 -0.9631 -0.0183 -0.0069 0.0023 -0.2062 -0.0219 -0.0048 0.0026 0.0000 0.0000 0.0000 0.0000 -0.0371 0.0015 0.0000 0.0000 0.0000 0.0000 0.0280 -0.0009 -0.0083 0.0004 ( 73.90%) 0.8596* O 3 s( 3.11%)p31.02( 96.49%)d 0.13( 0.40%) 0.0000 0.1761 -0.0083 0.0033 -0.0001 -0.7900 0.0032 -0.0021 0.0018 -0.5837 0.0088 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0258 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0570 -0.0006 -0.0095 -0.0005 ---------------- non-Lewis ---------------------------------------------------- 12. (0.33899) BD*( 1) N 1- C 2 ( 28.99%) 0.5385* N 1 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 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 -0.9984 -0.0083 -0.0005 0.0006 0.0000 0.0000 -0.0145 0.0033 -0.0543 -0.0005 0.0000 0.0000 0.0000 0.0000 ( 71.01%) -0.8427* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 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 -0.9986 -0.0296 -0.0039 -0.0055 0.0000 0.0000 -0.0140 0.0035 0.0400 -0.0013 0.0000 0.0000 0.0000 0.0000 13. (0.01402) BD*( 2) N 1- C 2 ( 41.88%) 0.6472* N 1 s( 39.54%)p 1.52( 60.06%)d 0.01( 0.39%) 0.0000 -0.6285 0.0207 0.0014 0.0002 0.2008 -0.0113 -0.0026 0.0002 -0.7479 0.0293 0.0040 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0187 0.0027 0.0000 0.0000 0.0000 0.0000 0.0484 0.0051 0.0348 0.0021 ( 58.12%) -0.7623* C 2 s( 53.69%)p 0.86( 46.23%)d 0.00( 0.09%) 0.0000 -0.7327 0.0053 -0.0007 -0.0004 -0.2578 -0.0002 -0.0001 -0.0006 0.6282 -0.0342 -0.0072 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0144 0.0056 0.0000 0.0000 0.0000 0.0000 0.0179 0.0080 0.0145 0.0042 14. (0.03172) BD*( 1) N 1- H 4 ( 29.39%) 0.5421* N 1 s( 20.09%)p 3.97( 79.66%)d 0.01( 0.25%) 0.0000 -0.4482 -0.0020 -0.0024 0.0007 -0.8814 0.0155 -0.0038 0.0008 0.1374 -0.0259 -0.0011 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0200 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0343 -0.0014 0.0296 -0.0013 ( 70.61%) -0.8403* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0039 0.0008 0.0221 -0.0101 0.0000 15. (0.04367) BD*( 1) C 2- O 3 ( 64.97%) 0.8060* C 2 s( 43.41%)p 1.30( 56.46%)d 0.00( 0.13%) 0.0000 0.6589 0.0029 -0.0014 -0.0019 -0.0482 0.0315 0.0060 -0.0006 0.7478 -0.0440 -0.0091 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0148 -0.0049 0.0000 0.0000 0.0000 0.0000 -0.0269 -0.0026 -0.0171 -0.0023 ( 35.03%) -0.5919* O 3 s( 36.33%)p 1.74( 63.12%)d 0.02( 0.55%) 0.0000 0.6025 -0.0163 -0.0007 0.0001 0.5550 -0.0089 -0.0022 0.0004 -0.5682 0.0138 0.0061 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.0581 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0278 -0.0012 -0.0368 -0.0012 16. (0.29231) BD*( 2) C 2- O 3 ( 73.90%) 0.8596* C 2 s( 2.69%)p36.14( 97.09%)d 0.08( 0.22%) 0.0000 0.1630 0.0156 0.0057 0.0031 -0.9631 -0.0183 -0.0069 0.0023 -0.2062 -0.0219 -0.0048 0.0026 0.0000 0.0000 0.0000 0.0000 -0.0371 0.0015 0.0000 0.0000 0.0000 0.0000 0.0280 -0.0009 -0.0083 0.0004 ( 26.10%) -0.5109* O 3 s( 3.11%)p31.02( 96.49%)d 0.13( 0.40%) 0.0000 0.1761 -0.0083 0.0033 -0.0001 -0.7900 0.0032 -0.0021 0.0018 -0.5837 0.0088 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0258 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0570 -0.0006 -0.0095 -0.0005 17. (0.00165) RY ( 1) N 1 s( 0.00%)p 1.00( 94.84%)d 0.05( 5.16%) 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 -0.0173 0.9733 0.0260 0.0061 0.0000 0.0000 0.0469 0.0326 0.1611 -0.1497 0.0000 0.0000 0.0000 0.0000 18. (0.00128) RY ( 2) N 1 s( 18.40%)p 3.98( 73.33%)d 0.45( 8.27%) 0.0000 -0.0173 0.4249 -0.0538 -0.0158 0.0158 -0.7220 0.0719 -0.0195 0.0237 -0.4513 -0.0431 -0.0121 0.0000 0.0000 0.0000 0.0000 -0.1814 0.1791 0.0000 0.0000 0.0000 0.0000 0.0545 -0.1141 0.0349 0.0231 19. (0.00041) RY ( 3) N 1 s( 5.49%)p15.03( 82.52%)d 2.18( 11.98%) 0.0000 0.0082 0.1735 -0.1427 -0.0661 0.0026 0.1420 -0.3711 -0.0307 0.0191 -0.1827 0.7949 0.0273 0.0000 0.0000 0.0000 0.0000 0.0917 0.0824 0.0000 0.0000 0.0000 0.0000 0.2013 0.1674 0.1646 0.0950 20. (0.00005) RY ( 4) N 1 s( 51.22%)p 0.70( 35.81%)d 0.25( 12.97%) 21. (0.00000) RY ( 5) N 1 s( 2.18%)p19.34( 42.15%)d25.54( 55.67%) 22. (0.00000) RY ( 6) N 1 s( 26.65%)p 1.79( 47.71%)d 0.96( 25.65%) 23. (0.00000) RY ( 7) N 1 s( 12.81%)p 5.51( 70.60%)d 1.30( 16.59%) 24. (0.00000) RY ( 8) N 1 s( 45.99%)p 0.64( 29.22%)d 0.54( 24.79%) 25. (0.00000) RY ( 9) N 1 s( 18.84%)p 1.61( 30.25%)d 2.70( 50.91%) 26. (0.00000) RY (10) N 1 s( 58.31%)p 0.38( 21.98%)d 0.34( 19.70%) 27. (0.00000) RY (11) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 28. (0.00000) RY (12) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 29. (0.00000) RY (13) N 1 s( 14.68%)p 3.86( 56.61%)d 1.96( 28.71%) 30. (0.00000) RY (14) N 1 s( 7.51%)p 2.58( 19.39%)d 9.73( 73.10%) 31. (0.00000) RY (15) N 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 32. (0.00000) RY (16) N 1 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 33. (0.00000) RY (17) N 1 s( 0.00%)p 1.00( 2.94%)d33.03( 97.06%) 34. (0.00000) RY (18) N 1 s( 0.00%)p 1.00( 2.17%)d44.99( 97.83%) 35. (0.00000) RY (19) N 1 s( 11.35%)p 2.90( 32.95%)d 4.90( 55.69%) 36. (0.00000) RY (20) N 1 s( 9.88%)p 0.86( 8.53%)d 8.26( 81.59%) 37. (0.00000) RY (21) N 1 s( 15.40%)p 1.95( 30.08%)d 3.54( 54.52%) 38. (0.00000) RY (22) N 1 s( 1.42%)p13.79( 19.62%)d55.46( 78.95%) 39. (0.01446) RY ( 1) C 2 s( 0.62%)p99.99( 98.18%)d 1.92( 1.20%) 0.0000 -0.0111 0.0761 -0.0176 -0.0002 0.0220 0.2802 -0.0409 -0.0180 -0.0558 -0.9454 0.0622 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0858 -0.0122 0.0000 0.0000 0.0000 0.0000 -0.0631 0.0122 0.0150 -0.0107 40. (0.00444) RY ( 2) C 2 s( 0.00%)p 1.00( 2.54%)d38.40( 97.46%) 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 0.0449 -0.0884 0.0585 -0.1101 0.0000 0.0000 -0.3838 0.0310 0.9086 -0.0277 0.0000 0.0000 0.0000 0.0000 41. (0.00342) RY ( 3) C 2 s( 1.40%)p 2.27( 3.19%)d67.98( 95.40%) 0.0000 0.0022 -0.0207 0.0452 0.1075 0.0496 -0.0803 -0.0097 0.0401 0.0103 -0.1364 -0.0225 0.0457 0.0000 0.0000 0.0000 0.0000 -0.6385 0.0026 0.0000 0.0000 0.0000 0.0000 0.7336 -0.0694 -0.0159 0.0561 42. (0.00128) RY ( 4) C 2 s( 5.26%)p14.70( 77.25%)d 3.33( 17.50%) 0.0000 -0.0008 0.1878 -0.1119 0.0692 -0.0172 0.8285 0.1144 0.0368 -0.0083 0.2508 -0.0912 -0.0009 0.0000 0.0000 0.0000 0.0000 0.1619 -0.1298 0.0000 0.0000 0.0000 0.0000 0.2744 -0.1543 0.1581 -0.0885 43. (0.00001) RY ( 5) C 2 s( 10.84%)p 1.24( 13.44%)d 6.98( 75.72%) 44. (0.00000) RY ( 6) C 2 s( 7.23%)p11.67( 84.35%)d 1.17( 8.43%) 45. (0.00000) RY ( 7) C 2 s( 7.06%)p10.37( 73.18%)d 2.80( 19.77%) 46. (0.00000) RY ( 8) C 2 s( 2.26%)p 1.85( 4.19%)d41.37( 93.55%) 47. (0.00000) RY ( 9) C 2 s( 68.31%)p 0.25( 17.02%)d 0.21( 14.67%) 48. (0.00000) RY (10) C 2 s( 11.43%)p 5.70( 65.17%)d 2.05( 23.40%) 49. (0.00000) RY (11) C 2 s( 0.00%)p 1.00( 94.94%)d 0.05( 5.06%) 50. (0.00000) RY (12) C 2 s( 0.00%)p 1.00( 97.95%)d 0.02( 2.05%) 51. (0.00000) RY (13) C 2 s( 0.00%)p 1.00( 93.40%)d 0.07( 6.60%) 52. (0.00000) RY (14) C 2 s( 48.71%)p 0.95( 46.48%)d 0.10( 4.80%) 53. (0.00000) RY (15) C 2 s( 21.67%)p 0.92( 20.04%)d 2.69( 58.29%) 54. (0.00000) RY (16) C 2 s( 0.00%)p 1.00( 11.34%)d 7.82( 88.66%) 55. (0.00000) RY (17) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 56. (0.00000) RY (18) C 2 s( 18.26%)p 0.43( 7.93%)d 4.04( 73.81%) 57. (0.00000) RY (19) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 58. (0.00000) RY (20) C 2 s( 70.11%)p 0.16( 11.14%)d 0.27( 18.75%) 59. (0.00000) RY (21) C 2 s( 10.46%)p 0.69( 7.20%)d 7.87( 82.34%) 60. (0.00000) RY (22) C 2 s( 16.59%)p 4.31( 71.48%)d 0.72( 11.94%) 61. (0.00233) RY ( 1) O 3 s( 0.00%)p 1.00( 96.97%)d 0.03( 3.03%) 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 -0.0126 0.9845 0.0135 0.0098 0.0000 0.0000 0.0603 -0.0581 -0.0942 0.1203 0.0000 0.0000 0.0000 0.0000 62. (0.00161) RY ( 2) O 3 s( 1.55%)p61.10( 94.47%)d 2.58( 3.99%) 0.0000 0.0008 0.1174 0.0407 -0.0038 0.0038 -0.9021 0.0173 -0.0140 -0.0035 -0.3388 -0.1235 -0.0176 0.0000 0.0000 0.0000 0.0000 0.1162 -0.0807 0.0000 0.0000 0.0000 0.0000 -0.0840 0.1105 0.0234 0.0056 63. (0.00056) RY ( 3) O 3 s( 11.79%)p 6.93( 81.68%)d 0.55( 6.54%) 0.0000 0.0013 0.3262 0.1056 0.0166 0.0108 -0.0370 0.1926 0.0084 -0.0215 0.5094 -0.7170 -0.0637 0.0000 0.0000 0.0000 0.0000 0.1364 0.0938 0.0000 0.0000 0.0000 0.0000 0.1445 0.0424 0.1100 0.0563 64. (0.00004) RY ( 4) O 3 s( 14.82%)p 4.71( 69.77%)d 1.04( 15.41%) 65. (0.00001) RY ( 5) O 3 s( 6.22%)p13.56( 84.31%)d 1.52( 9.48%) 66. (0.00000) RY ( 6) O 3 s( 27.09%)p 1.06( 28.79%)d 1.63( 44.12%) 67. (0.00000) RY ( 7) O 3 s( 79.81%)p 0.16( 13.15%)d 0.09( 7.04%) 68. (0.00000) RY ( 8) O 3 s( 1.79%)p54.14( 96.89%)d 0.74( 1.32%) 69. (0.00000) RY ( 9) O 3 s( 10.35%)p 3.64( 37.70%)d 5.02( 51.96%) 70. (0.00000) RY (10) O 3 s( 91.88%)p 0.05( 4.17%)d 0.04( 3.95%) 71. (0.00000) RY (11) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 72. (0.00000) RY (12) O 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 73. (0.00000) RY (13) O 3 s( 48.40%)p 0.58( 28.13%)d 0.48( 23.47%) 74. (0.00000) RY (14) O 3 s( 2.28%)p14.07( 32.02%)d28.86( 65.70%) 75. (0.00000) RY (15) O 3 s( 0.00%)p 1.00( 0.45%)d99.99( 99.55%) 76. (0.00000) RY (16) O 3 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 77. (0.00000) RY (17) O 3 s( 0.00%)p 1.00( 1.21%)d81.71( 98.79%) 78. (0.00000) RY (18) O 3 s( 0.00%)p 1.00( 1.42%)d69.25( 98.58%) 79. (0.00000) RY (19) O 3 s( 0.61%)p38.08( 23.18%)d99.99( 76.21%) 80. (0.00000) RY (20) O 3 s( 2.14%)p 1.52( 3.26%)d44.11( 94.59%) 81. (0.00000) RY (21) O 3 s( 0.78%)p 3.31( 2.59%)d99.99( 96.62%) 82. (0.00000) RY (22) O 3 s( 0.53%)p 1.71( 0.91%)d99.99( 98.56%) 83. (0.00058) RY ( 1) H 4 s( 43.48%)p 1.30( 56.52%) -0.0044 0.6521 0.0980 -0.5532 -0.5090 0.0000 84. (0.00052) RY ( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 85. (0.00018) RY ( 3) H 4 s( 90.78%)p 0.10( 9.22%) -0.0074 -0.2176 0.9276 -0.2503 0.1720 0.0000 86. (0.00012) RY ( 4) H 4 s( 39.73%)p 1.52( 60.27%) -0.0047 0.6302 0.0124 0.0312 0.7757 0.0000 87. (0.00001) RY ( 5) H 4 s( 26.07%)p 2.84( 73.93%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 4. LP ( 1) N 1 -- -- 90.0 236.2 -- -- -- -- 5. LP ( 1) O 3 -- -- 90.0 113.4 -- -- -- -- 6. LP ( 2) O 3 -- -- 1.2 295.1 -- -- -- -- 7. BD ( 1) N 1- C 2 90.0 107.8 1.5 84.2 88.7 3.1 288.1 86.9 8. BD ( 2) N 1- C 2 90.0 107.8 90.0 104.9 2.8 90.0 291.5 3.8 9. BD ( 1) N 1- H 4 90.0 342.8 90.0 351.2 8.3 -- -- -- 10. BD ( 1) C 2- O 3 90.0 114.9 90.0 95.4 19.5 90.0 311.2 16.3 11. BD ( 2) C 2- O 3 90.0 114.9 90.0 186.0 71.1 90.0 220.6 74.2 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. N 1:- C 2-: O 3 58.6/41.4 3.9911 7 6 7 8 6 2. O 3:- C 2-: N 1 64.4/35.6 4.0054 11 4 15 16 4 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 4. LP ( 1) N 1 13. BD*( 2) N 1- C 2 0.86 1.10 0.027 4. LP ( 1) N 1 14. BD*( 1) N 1- H 4 6.32 0.78 0.063 4. LP ( 1) N 1 15. BD*( 1) C 2- O 3 9.93 1.02 0.090 4. LP ( 1) N 1 16. BD*( 2) C 2- O 3 26.88 0.43 0.096 4. LP ( 1) N 1 26. RY (10) N 1 0.52 5.42 0.048 4. LP ( 1) N 1 39. RY ( 1) C 2 3.59 1.69 0.070 4. LP ( 1) N 1 41. RY ( 3) C 2 1.39 3.18 0.059 4. LP ( 1) N 1 44. RY ( 6) C 2 0.85 2.77 0.043 4. LP ( 1) N 1 52. RY (14) C 2 0.62 6.96 0.059 4. LP ( 1) N 1 85. RY ( 3) H 4 1.04 1.32 0.033 4. LP ( 1) N 1 86. RY ( 4) H 4 0.54 2.42 0.032 5. LP ( 1) O 3 13. BD*( 2) N 1- C 2 9.32 1.34 0.100 5. LP ( 1) O 3 39. RY ( 1) C 2 11.69 1.93 0.134 5. LP ( 1) O 3 44. RY ( 6) C 2 1.76 3.01 0.065 6. LP ( 2) O 3 12. BD*( 1) N 1- C 2 121.46 0.33 0.178 6. LP ( 2) O 3 33. RY (17) N 1 0.53 1.61 0.026 6. LP ( 2) O 3 40. RY ( 2) C 2 4.32 3.07 0.103 6. LP ( 2) O 3 49. RY (11) C 2 0.91 1.16 0.029 6. LP ( 2) O 3 77. RY (17) O 3 1.08 1.98 0.041 7. BD ( 1) N 1- C 2 12. BD*( 1) N 1- C 2 3.16 0.39 0.031 7. BD ( 1) N 1- C 2 61. RY ( 1) O 3 1.66 1.11 0.038 7. BD ( 1) N 1- C 2 84. RY ( 2) H 4 0.59 2.13 0.032 8. BD ( 2) N 1- C 2 14. BD*( 1) N 1- H 4 0.95 1.28 0.031 8. BD ( 2) N 1- C 2 15. BD*( 1) C 2- O 3 4.54 1.51 0.074 9. BD ( 1) N 1- H 4 14. BD*( 1) N 1- H 4 1.19 1.01 0.031 9. BD ( 1) N 1- H 4 15. BD*( 1) C 2- O 3 1.29 1.25 0.036 9. BD ( 1) N 1- H 4 16. BD*( 2) C 2- O 3 20.42 0.66 0.103 9. BD ( 1) N 1- H 4 39. RY ( 1) C 2 1.16 1.92 0.042 9. BD ( 1) N 1- H 4 41. RY ( 3) C 2 0.84 3.41 0.048 9. BD ( 1) N 1- H 4 42. RY ( 4) C 2 1.19 2.87 0.052 10. BD ( 1) C 2- O 3 13. BD*( 2) N 1- C 2 4.88 1.69 0.081 11. BD ( 2) C 2- O 3 13. BD*( 2) N 1- C 2 1.68 1.21 0.040 11. BD ( 2) C 2- O 3 14. BD*( 1) N 1- H 4 3.48 0.89 0.050 11. BD ( 2) C 2- O 3 15. BD*( 1) C 2- O 3 0.56 1.13 0.022 11. BD ( 2) C 2- O 3 16. BD*( 2) C 2- O 3 1.30 0.54 0.024 11. BD ( 2) C 2- O 3 18. RY ( 2) N 1 0.92 1.33 0.031 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (CHNO) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 1.99999 -14.34714 2. CR ( 1) C 2 1.99998 -10.32422 3. CR ( 1) O 3 1.99999 -19.18781 4. LP ( 1) N 1 1.72128 -0.37747 16(v),15(v),14(g),39(v) 41(v),85(v),13(g),44(v) 52(v),86(v),26(g) 5. LP ( 1) O 3 1.97822 -0.62092 39(v),13(v),44(v) 6. LP ( 2) O 3 1.65484 -0.32150 12(v),40(v),77(g),49(v) 33(r) 7. BD ( 1) N 1- C 2 1.99724 -0.38737 12(g),61(v),84(v) 8. BD ( 2) N 1- C 2 1.99516 -0.87183 15(g),14(g) 9. BD ( 1) N 1- H 4 1.91194 -0.60786 16(v),15(v),14(g),42(v) 39(v),41(v) 10. BD ( 1) C 2- O 3 1.99584 -0.97218 13(g) 11. BD ( 2) C 2- O 3 1.99186 -0.48650 14(v),13(g),16(g),18(v) 15(g) ------ non-Lewis ---------------------------------- 12. BD*( 1) N 1- C 2 0.33899 0.00658 13. BD*( 2) N 1- C 2 0.01402 0.72208 14. BD*( 1) N 1- H 4 0.03172 0.40368 15. BD*( 1) C 2- O 3 0.04367 0.63850 16. BD*( 2) C 2- O 3 0.29231 0.05038 17. RY ( 1) N 1 0.00165 0.61331 18. RY ( 2) N 1 0.00128 0.84709 19. RY ( 3) N 1 0.00041 0.98482 20. RY ( 4) N 1 0.00005 2.37287 21. RY ( 5) N 1 0.00000 4.38599 22. RY ( 6) N 1 0.00000 4.84241 23. RY ( 7) N 1 0.00000 3.35370 24. RY ( 8) N 1 0.00000 14.27968 25. RY ( 9) N 1 0.00000 6.50805 26. RY (10) N 1 0.00000 5.04120 27. RY (11) N 1 0.00000 0.64336 28. RY (12) N 1 0.00000 3.71355 29. RY (13) N 1 0.00000 5.06614 30. RY (14) N 1 0.00000 4.74904 31. RY (15) N 1 0.00000 1.13663 32. RY (16) N 1 0.00000 4.66457 33. RY (17) N 1 0.00000 1.28912 34. RY (18) N 1 0.00000 4.79373 35. RY (19) N 1 0.00000 3.28087 36. RY (20) N 1 0.00000 3.16473 37. RY (21) N 1 0.00000 6.64393 38. RY (22) N 1 0.00000 4.04631 39. RY ( 1) C 2 0.01446 1.31163 40. RY ( 2) C 2 0.00444 2.74871 41. RY ( 3) C 2 0.00342 2.80436 42. RY ( 4) C 2 0.00128 2.25773 43. RY ( 5) C 2 0.00001 2.50619 44. RY ( 6) C 2 0.00000 2.39105 45. RY ( 7) C 2 0.00000 3.21473 46. RY ( 8) C 2 0.00000 2.91920 47. RY ( 9) C 2 0.00000 3.10806 48. RY (10) C 2 0.00000 2.90985 49. RY (11) C 2 0.00000 0.83760 50. RY (12) C 2 0.00000 1.93688 51. RY (13) C 2 0.00000 0.96572 52. RY (14) C 2 0.00000 6.57981 53. RY (15) C 2 0.00000 3.96664 54. RY (16) C 2 0.00000 1.89855 55. RY (17) C 2 0.00000 1.97074 56. RY (18) C 2 0.00000 4.56125 57. RY (19) C 2 0.00000 2.26198 58. RY (20) C 2 0.00000 6.12982 59. RY (21) C 2 0.00000 2.51285 60. RY (22) C 2 0.00000 0.83220 61. RY ( 1) O 3 0.00233 0.72468 62. RY ( 2) O 3 0.00161 0.78429 63. RY ( 3) O 3 0.00056 0.74308 64. RY ( 4) O 3 0.00004 1.14395 65. RY ( 5) O 3 0.00001 3.96613 66. RY ( 6) O 3 0.00000 2.81369 67. RY ( 7) O 3 0.00000 10.25433 68. RY ( 8) O 3 0.00000 5.12614 69. RY ( 9) O 3 0.00000 3.38099 70. RY (10) O 3 0.00000 35.86412 71. RY (11) O 3 0.00000 0.70729 72. RY (12) O 3 0.00000 4.91920 73. RY (13) O 3 0.00000 1.95878 74. RY (14) O 3 0.00000 6.28937 75. RY (15) O 3 0.00000 1.53433 76. RY (16) O 3 0.00000 6.70041 77. RY (17) O 3 0.00000 1.65997 78. RY (18) O 3 0.00000 6.85098 79. RY (19) O 3 0.00000 2.28607 80. RY (20) O 3 0.00000 6.61044 81. RY (21) O 3 0.00000 1.88019 82. RY (22) O 3 0.00000 6.56433 83. RY ( 1) H 4 0.00058 2.13673 84. RY ( 2) H 4 0.00052 1.74260 85. RY ( 3) H 4 0.00018 0.94032 86. RY ( 4) H 4 0.00012 2.04489 87. RY ( 5) H 4 0.00001 2.21008 ------------------------------- Total Lewis 21.24634 ( 96.5743%) Valence non-Lewis 0.72071 ( 3.2759%) Rydberg non-Lewis 0.03295 ( 0.1498%) ------------------------------- Total unit 1 22.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 1 3 2 END BOND D 1 2 S 1 4 D 2 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 0.99999999999999 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 1 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.06839855 2 6 0 11 0 2.000 1.732 2 9/28 0.06176566 8 117 -10 18 0 0.328 0.201 3 9/43 0.06175671 3 95 -8 0 0 0.002 0.001 QPNRT(9/43): D(0)=0.09313568; D(w)=0.06175671; dbmax=0.002; dbrms=0.001 Timing(sec): search=0.73; Gram matrix=0.03; minimize=0.00; other=0.16 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 ---- --- --- --- --- 1. N 1 2 0 1 2. C 2 0 2 0 3. O 0 2 2 0 4. H 1 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 20.31 2 17.99 N 1- C 2, ( C 2- O 3), ( N 1), O 3 3 15.51 ( N 1- C 2), C 2- O 3, N 1, ( O 3) 4 13.19 5 9.64 ( N 1- C 2), N 1- O 3, C 2, ( O 3) 6 9.39 N 1- O 3, ( C 2- O 3), ( N 1), C 2 7 7.32 N 1- O 3, ( C 2- O 3), ( N 1), C 2 8 4.60 ( N 1- C 2), N 1- O 3, C 2, ( O 3) 9 2.05 ( N 1- C 2), ( N 1- C 2), N 1- O 3, C 2- O 3, N 1, C 2, ( O 3), ( O 3) others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 ---- ------ ------ ------ ------ 1. N t 0.8286 1.8414 0.3300 1.0000 c --- 1.2565 0.2605 0.5815 i --- 0.5849 0.0694 0.4185 2. C t 1.8414 0.3300 1.8286 0.0000 c 1.2565 --- 1.1107 0.0000 i 0.5849 --- 0.7179 0.0000 3. O t 0.3300 1.8286 1.8414 0.0000 c 0.2605 1.1107 --- 0.0000 i 0.0694 0.7179 --- 0.0000 4. H t 1.0000 0.0000 0.0000 0.0000 c 0.5815 0.0000 0.0000 --- i 0.4185 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. N 3.1714 2.0985 1.0729 8.0000 2. C 3.6700 2.3672 1.3028 8.0000 3. O 2.1586 1.3713 0.7873 8.0000 4. H 1.0000 0.5815 0.4185 2.0000 $NRTSTR STR ! Wgt=20.31%; rhoNL=0.75366; D(0)=0.09314 LONE 1 1 3 2 END BOND D 1 2 S 1 4 D 2 3 END END STR ! Wgt=17.99%; rhoNL=0.85021; D(0)=0.09891 LONE 3 3 END BOND T 1 2 S 1 4 S 2 3 END END STR ! Wgt=15.51%; rhoNL=0.89073; D(0)=0.10124 LONE 1 2 3 1 END BOND S 1 2 S 1 4 T 2 3 END END STR ! Wgt=13.19%; rhoNL=0.98728; D(0)=0.10658 LONE 1 1 3 2 END BOND D 1 2 S 1 4 D 2 3 END END STR ! Wgt=9.64%; rhoNL=1.58815; D(0)=0.13515 LONE 1 1 2 1 3 1 END BOND S 1 2 S 1 3 S 1 4 D 2 3 END END STR ! Wgt=9.39%; rhoNL=1.69999; D(0)=0.13983 LONE 2 1 3 2 END BOND D 1 2 S 1 3 S 1 4 S 2 3 END END STR ! Wgt=7.32%; rhoNL=1.68470; D(0)=0.13920 LONE 2 1 3 2 END BOND D 1 2 S 1 3 S 1 4 S 2 3 END END STR ! Wgt=4.60%; rhoNL=1.83706; D(0)=0.14535 LONE 1 1 2 1 3 1 END BOND S 1 2 S 1 3 S 1 4 D 2 3 END END STR ! Wgt=2.05%; rhoNL=2.07407; D(0)=0.15444 LONE 1 2 2 1 END BOND S 1 3 S 1 4 T 2 3 END END $END NBO analysis completed in 1.11 CPU seconds (2 wall seconds) Maximum scratch memory used by NBO was 50972789 words (388.89 MB) Maximum scratch memory used by G16NBO was 20046 words (0.15 MB) Opening RunExU unformatted file "/scratch/webmo-1704971/385438/Gau-63556.EUF" Read unf file /scratch/webmo-1704971/385438/Gau-63556.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title CHON isocyanic acid NAtoms= 4 NBasis= 87 NBsUse= 87 ICharg= 0 Multip= 1 NE= 22 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 4 LenBuf= 4000 NRI=1 N= 4 Recovered energy= -168.742391713 dipole= 0.770501257977 -0.362187461697 0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C1H1N1O1\ESSELMAN\06-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO7Read)\\CHON is ocyanic acid\\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-G16RevC.01\State =1-A'\HF=-168.7423917\RMSD=7.076e-09\Dipole=0.7705006,-0.3621889,0.\Qu adrupole=1.9647355,-1.7220966,-0.2426389,-1.0408321,0.,0.\PG=CS [SG(C1 H1N1O1)]\\@ The archive entry for this job was punched. I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 0 minutes 55.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 6 08:16:02 2026.