Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33234/Gau-1480573.inp" -scrdir="/scratch/webmo-1704971/33234/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1480574. 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). 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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 18-Mar-2023 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=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=2/1,7; 99/5=1,9=1/99; - N - Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry N(2) Framework group OH[O(N)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- 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 **** There are 11 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 27 basis functions, 42 primitive gaussians, 29 cartesian basis functions 4 alpha electrons 3 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 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= 27 RedAO= T EigKep= 7.52D-02 NBF= 9 2 2 2 0 4 4 4 NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4 ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 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: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) Virtual (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=939650. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(UB3LYP) = -54.4994467160 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0026 = 0.0000 = 0.0000 = 0.5000 = 0.7521 S= 0.5011 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7521, after 0.7500 SCF density gives NOpUse= 8 NOpAll= 48. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (?A) (?B) (?B) Virtual (?B) (A1G) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (T2G) (?A) (T2G) (T2G) (?A) (T1U) (T1U) (T1U) (T2G) (?A) (T2G) (T2G) (?A) (A1G) Beta Orbitals: Occupied (A1G) (?A) (?B) Virtual (?B) (?B) (A1G) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (T2G) (?A) (T2G) (T2G) (?A) (T1U) (T1U) (T1U) (T2G) (?A) (T2G) (T2G) (?A) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -14.46221 -0.77514 -0.36519 -0.30062 Alpha virt. eigenvalues -- -0.22939 0.05679 0.10307 0.10921 0.11048 Alpha virt. eigenvalues -- 0.71654 0.73719 0.75102 0.89262 0.94770 Alpha virt. eigenvalues -- 0.95331 0.97838 0.98171 0.99542 3.64260 Alpha virt. eigenvalues -- 3.67031 3.69869 4.58626 4.59600 4.62463 Alpha virt. eigenvalues -- 4.64068 4.65833 35.05413 Beta occ. eigenvalues -- -14.44128 -0.70548 -0.27911 Beta virt. eigenvalues -- -0.20752 -0.14920 0.06283 0.11089 0.11335 Beta virt. eigenvalues -- 0.12417 0.74798 0.76051 0.78476 0.92334 Beta virt. eigenvalues -- 0.98665 0.98789 0.99992 1.02140 1.02775 Beta virt. eigenvalues -- 3.68662 3.71613 3.74312 4.65128 4.66056 Beta virt. eigenvalues -- 4.68861 4.70719 4.72460 35.07601 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O O O O V Eigenvalues -- -14.46221 -0.77514 -0.36519 -0.30062 -0.22939 1 1 N 1S 0.55701 -0.13265 0.00000 0.00000 0.00000 2 2S 0.46662 -0.21188 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.31125 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.29260 5 2PZ 0.00000 0.00000 0.31999 0.00000 0.00000 6 3S 0.01294 0.63149 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.45129 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.44120 9 3PZ 0.00000 0.00000 0.47392 0.00000 0.00000 10 4S -0.00633 0.48802 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.40593 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.42044 13 4PZ 0.00000 0.00000 0.39127 0.00000 0.00000 14 5S 0.00227 0.00217 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.08202 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.10192 17 5PZ 0.00000 0.00000 0.04903 0.00000 0.00000 18 6D 0 0.00067 0.00718 0.00000 0.00000 0.00000 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 -0.00001 -0.00227 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00011 0.01232 0.00000 0.00000 0.00000 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 0.00010 -0.00915 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--V V V V V Eigenvalues -- 0.05679 0.10307 0.10921 0.11048 0.71654 1 1 N 1S 0.04159 0.00000 0.00000 0.00000 0.00000 2 2S 0.06583 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.13134 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.13642 0.00000 5 2PZ 0.00000 -0.12414 0.00000 0.00000 -0.25998 6 3S -0.17349 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.13589 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.15550 0.00000 9 3PZ 0.00000 -0.13541 0.00000 0.00000 -0.83578 10 4S -0.87447 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.45053 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.45478 0.00000 13 4PZ 0.00000 -0.39992 0.00000 0.00000 1.65569 14 5S 1.51885 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 1.21319 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 1.20755 0.00000 17 5PZ 0.00000 1.19918 0.00000 0.00000 -0.80024 18 6D 0 -0.00253 0.00000 0.00000 0.00000 0.00000 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 0.00170 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00097 0.00000 0.00000 0.00000 0.00000 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 -0.00089 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V (T2G)--V V Eigenvalues -- 0.73719 0.75102 0.89262 0.94770 0.95331 1 1 N 1S 0.00000 0.00000 0.12453 0.00000 0.00623 2 2S 0.00000 0.00000 0.24759 0.00000 0.01169 3 2PX 0.00000 -0.26341 0.00000 0.00000 0.00000 4 2PY -0.26472 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -1.83350 0.00000 -0.07729 7 3PX 0.00000 -0.85350 0.00000 0.00000 0.00000 8 3PY -0.86766 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 2.50550 0.00000 0.08891 11 4PX 0.00000 1.64283 0.00000 0.00000 0.00000 12 4PY 1.63867 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 -1.10442 0.00000 -0.03921 15 5PX 0.00000 -0.77734 0.00000 0.00000 0.00000 16 5PY -0.78360 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 -0.00746 0.00000 0.01113 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.01227 0.00000 21 6D+2 0.00000 0.00000 0.00407 0.00000 0.00308 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00914 0.00000 0.92230 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.99432 0.00000 26 7D+2 0.00000 0.00000 -0.11760 0.00000 0.37043 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T2G)--V (T2G)--V V (T1U)--V (T1U)--V Eigenvalues -- 0.97838 0.98171 0.99542 3.64260 3.67031 1 1 N 1S 0.00000 0.00000 0.01146 0.00000 0.00000 2 2S 0.00000 0.00000 0.02416 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -1.29434 5 2PZ 0.00000 0.00000 0.00000 -1.29005 0.00000 6 3S 0.00000 0.00000 -0.19219 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 1.56004 9 3PZ 0.00000 0.00000 0.00000 1.56969 0.00000 10 4S 0.00000 0.00000 0.28421 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.87516 13 4PZ 0.00000 0.00000 0.00000 -0.88340 0.00000 14 5S 0.00000 0.00000 -0.12274 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.30560 17 5PZ 0.00000 0.00000 0.00000 0.30844 0.00000 18 6D 0 0.00000 0.00000 -0.00557 0.00000 0.00000 19 6D+1 0.01156 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00804 0.00000 0.00000 22 6D-2 0.00000 0.00899 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 -0.37099 0.00000 0.00000 24 7D+1 0.99465 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.91728 0.00000 0.00000 27 7D-2 0.00000 0.99585 0.00000 0.00000 0.00000 21 22 23 24 25 (T1U)--V (T2G)--V V (T2G)--V (T2G)--V Eigenvalues -- 3.69869 4.58626 4.59600 4.62463 4.64068 1 1 N 1S 0.00000 0.00000 0.00130 0.00000 0.00000 2 2S 0.00000 0.00000 0.00235 0.00000 0.00000 3 2PX -1.29078 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.01421 0.00000 0.00000 7 3PX 1.56679 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00977 0.00000 0.00000 11 4PX -0.87641 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 -0.00344 0.00000 0.00000 15 5PX 0.30523 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 1.09738 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 1.12483 0.00000 20 6D-1 0.00000 1.12482 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.24675 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 1.12485 23 7D 0 0.00000 0.00000 -0.51334 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 -0.52539 0.00000 25 7D-1 0.00000 -0.52602 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 -0.11440 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 -0.52311 26 27 V (A1G)--V Eigenvalues -- 4.65833 35.05413 1 1 N 1S -0.00174 -2.14438 2 2S -0.00161 2.25403 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.00000 5 2PZ 0.00000 0.00000 6 3S 0.01311 -0.32625 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 9 3PZ 0.00000 0.00000 10 4S -0.01139 0.27835 11 4PX 0.00000 0.00000 12 4PY 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0.00000 0.00000 0.00000 0.00020 15 5PX 0.04995 -0.00000 -0.00000 0.00000 0.01629 16 5PY 0.00000 0.00000 -0.00000 0.00000 0.00000 17 5PZ -0.00000 -0.00000 0.01300 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 5PY 0.00000 17 5PZ -0.00000 0.00240 18 6D 0 0.00000 0.00000 0.00010 19 6D+1 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 22 6D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00008 0.00000 0.00000 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 0.00000 0.00000 -0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6D+2 0.00001 22 6D-2 -0.00000 0.00000 23 7D 0 0.00000 -0.00000 0.00033 24 7D+1 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 26 7D+2 0.00002 -0.00000 -0.00000 -0.00000 0.00000 27 7D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 26 27 26 7D+2 0.00017 27 7D-2 -0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.09604 0.54775 0.54830 -0.00055 2 2S 0.89583 0.44804 0.44779 0.00026 3 2PX 0.41714 0.21195 0.20519 0.00676 4 2PY 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.22359 0.22359 0.00000 0.22359 6 3S 1.08652 0.55694 0.52958 0.02736 7 3PX 0.82139 0.41710 0.40429 0.01280 8 3PY 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.44319 0.44319 0.00000 0.44319 10 4S 0.91030 0.44535 0.46496 -0.01961 11 4PX 0.67331 0.33154 0.34177 -0.01023 12 4PY 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.31149 0.31149 0.00000 0.31149 14 5S 0.01050 0.00154 0.00896 -0.00743 15 5PX 0.08816 0.03942 0.04875 -0.00933 16 5PY 0.00000 0.00000 0.00000 0.00000 17 5PZ 0.02174 0.02174 0.00000 0.02174 18 6D 0 0.00019 0.00009 0.00010 -0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 -0.00000 21 6D+2 0.00003 0.00001 0.00001 0.00000 22 6D-2 0.00000 0.00000 0.00000 0.00000 23 7D 0 0.00041 0.00019 0.00022 -0.00003 24 7D+1 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.00000 26 7D+2 0.00018 0.00009 0.00009 0.00000 27 7D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 N 7.000000 Atomic-Atomic Spin Densities. 1 1 N 1.000000 Mulliken charges and spin densities: 1 2 1 N -0.000000 1.000000 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.000000 1.000000 Electronic spatial extent (au): = 13.0782 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5169 YY= -4.3499 ZZ= -5.7239 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6533 YY= 1.5136 ZZ= 0.1397 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.5850 YYYY= -3.5053 ZZZZ= -5.6612 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1816 XXZZ= -2.5409 YYZZ= -1.5276 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-1.281134218869D+02 KE= 5.435855048682D+01 Symmetry AG KE= 4.883873741775D+01 Symmetry B1G KE= 3.115270538687D-36 Symmetry B2G KE= 9.880517028686D-36 Symmetry B3G KE= 9.866912431107D-36 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.924484504436D+00 Symmetry B2U KE= 1.034799206101D-32 Symmetry B3U KE= 3.595328564639D+00 Symmetry AG SP=-2.707973054975D-15 Symmetry B1G SP= 3.523713263847D-38 Symmetry B2G SP= 2.105887670956D-36 Symmetry B3G SP=-2.416388373183D-36 Symmetry AU SP= 0.000000000000D+00 Symmetry B1U SP= 1.000000000000D+00 Symmetry B2U SP= 1.874699728327D-33 Symmetry B3U SP=-2.120326391312D-15 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -14.462214 22.052998 2 O -0.775136 2.396320 3 O -0.365188 1.924485 4 O -0.300618 1.824787 5 V -0.229385 1.704544 6 (A1G)--V 0.056790 0.404323 7 V 0.103071 0.393479 8 V 0.109209 0.425142 9 V 0.110476 0.461687 10 V 0.716544 1.978337 11 V 0.737190 2.072640 12 V 0.751020 2.035444 13 V 0.892620 3.285556 14 (T2G)--V 0.947699 1.609189 15 V 0.953310 1.612871 16 (T2G)--V 0.978380 1.608489 17 (T2G)--V 0.981707 1.605996 18 V 0.995420 1.619279 19 (T1U)--V 3.642599 8.792806 20 (T1U)--V 3.670307 8.850237 21 (T1U)--V 3.698686 8.803734 22 (T2G)--V 4.586263 7.142742 23 V 4.596000 7.142631 24 (T2G)--V 4.624631 7.143442 25 (T2G)--V 4.640682 7.145935 26 V 4.658329 7.146429 27 (A1G)--V 35.054125 89.001602 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -14.441280 22.087741 2 O -0.705483 2.301678 3 O -0.279115 1.770541 4 V -0.207520 1.651372 5 V -0.149202 1.515165 6 (A1G)--V 0.062834 0.412232 7 V 0.110887 0.444216 8 V 0.113351 0.483951 9 V 0.124172 0.549321 10 V 0.747976 2.099635 11 V 0.760505 2.062012 12 V 0.784757 2.161979 13 V 0.923337 3.337437 14 (T2G)--V 0.986648 1.604964 15 V 0.987889 1.638247 16 (T2G)--V 0.999922 1.601390 17 (T2G)--V 1.021402 1.601870 18 V 1.027750 1.603036 19 (T1U)--V 3.686622 8.854149 20 (T1U)--V 3.716133 8.812338 21 (T1U)--V 3.743119 8.862642 22 (T2G)--V 4.651279 7.146967 23 V 4.660565 7.148027 24 (T2G)--V 4.688609 7.150541 25 (T2G)--V 4.707195 7.150061 26 V 4.724604 7.151282 27 (A1G)--V 35.076014 88.982328 Total kinetic energy from orbitals= 5.435855048682D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.02119 6.84594 2.44280 2.28356 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -1.229705 -1.346006 2.575711 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.3460 -51.912 -18.524 -17.316 -0.0000 1.0000 0.0000 1 N(14) Bbb -1.2297 -47.427 -16.923 -15.820 1.0000 0.0000 0.0000 Bcc 2.5757 99.339 35.447 33.136 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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: N Storage needed: 2415 in NPA, 3917 in NBO ( 104857591 available) GSVD: LWork= -415 too small for GESVD, short by 2505 words or 2505 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 N 1 S Cor( 1S) 2.00000 2 N 1 S Val( 2S) 1.99897 3 N 1 S Ryd( 3S) 0.00023 4 N 1 S Ryd( 4S) 0.00000 5 N 1 S Ryd( 5S) 0.00000 6 N 1 px Val( 2p) 1.99909 7 N 1 px Ryd( 3p) 0.00091 8 N 1 px Ryd( 4p) 0.00000 9 N 1 px Ryd( 5p) 0.00000 10 N 1 py Val( 2p) 0.00000 11 N 1 py Ryd( 4p) 0.00000 12 N 1 py Ryd( 3p) 0.00000 13 N 1 py Ryd( 5p) 0.00000 14 N 1 pz Val( 2p) 0.99866 15 N 1 pz Ryd( 3p) 0.00134 16 N 1 pz Ryd( 4p) 0.00000 17 N 1 pz Ryd( 5p) 0.00000 18 N 1 dxy Ryd( 3d) 0.00000 19 N 1 dxy Ryd( 4d) 0.00000 20 N 1 dxz Ryd( 3d) 0.00000 21 N 1 dxz Ryd( 4d) 0.00000 22 N 1 dyz Ryd( 3d) 0.00000 23 N 1 dyz Ryd( 4d) 0.00000 24 N 1 dx2y2 Ryd( 3d) 0.00021 25 N 1 dx2y2 Ryd( 4d) 0.00000 26 N 1 dz2 Ryd( 3d) 0.00060 27 N 1 dz2 Ryd( 4d) 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.00000 2.00000 4.99672 0.00328 7.00000 ======================================================================= * Total * -0.00000 2.00000 4.99672 0.00328 7.00000 Natural Population -------------------------------------------------------- Core 2.00000 (100.0000% of 2) Valence 4.99672 ( 99.9345% of 5) Natural Minimal Basis 6.99672 ( 99.9532% of 7) Natural Rydberg Basis 0.00328 ( 0.0468% of 7) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 2.00)2p( 3.00) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.00000 -14.45789 2 N 1 S Val( 2S) 0.99950 -0.77849 3 N 1 S Ryd( 3S) 0.00011 0.36215 4 N 1 S Ryd( 4S) 0.00000 13.06947 5 N 1 S Ryd( 5S) 0.00000 22.57338 6 N 1 px Val( 2p) 0.99995 -0.30059 7 N 1 px Ryd( 3p) 0.00005 0.23463 8 N 1 px Ryd( 5p) 0.00000 2.17984 9 N 1 px Ryd( 4p) 0.00000 2.14442 10 N 1 py Val( 2p) 0.00000 -0.22826 11 N 1 py Ryd( 3p) 0.00000 0.23048 12 N 1 py Ryd( 5p) 0.00000 2.16487 13 N 1 py Ryd( 4p) 0.00000 2.12149 14 N 1 pz Val( 2p) 0.99866 -0.36442 15 N 1 pz Ryd( 3p) 0.00134 0.21231 16 N 1 pz Ryd( 5p) 0.00000 2.13119 17 N 1 pz Ryd( 4p) 0.00000 2.11794 18 N 1 dxy Ryd( 3d) 0.00000 1.34736 19 N 1 dxy Ryd( 4d) 0.00000 4.27503 20 N 1 dxz Ryd( 3d) 0.00000 1.33777 21 N 1 dxz Ryd( 4d) 0.00000 4.26524 22 N 1 dyz Ryd( 3d) 0.00000 1.30496 23 N 1 dyz Ryd( 4d) 0.00000 4.22900 24 N 1 dx2y2 Ryd( 3d) 0.00011 1.35624 25 N 1 dx2y2 Ryd( 4d) 0.00000 4.28702 26 N 1 dz2 Ryd( 3d) 0.00028 1.31565 27 N 1 dz2 Ryd( 4d) 0.00000 4.24170 WARNING: Population inversion found on atom N 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.50000 1.00000 2.99810 0.00190 4.00000 ======================================================================= * Total * -0.50000 1.00000 2.99810 0.00190 4.00000 Natural Population -------------------------------------------------------- Core 1.00000 (100.0000% of 1) Valence 2.99810 ( 99.9368% of 3) Natural Minimal Basis 3.99810 ( 99.9526% of 4) Natural Rydberg Basis 0.00190 ( 0.0474% of 4) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.00)2p( 2.00) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 4.00000 0.00000 1 0 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.00000 (100.000% of 1) Valence Lewis 3.00000 (100.000% of 3) ================== ============================ Total Lewis 4.00000 (100.000% of 4) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 4) Rydberg non-Lewis 0.00000 ( 0.000% of 4) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 4) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) 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. (1.00000) LP ( 1) N 1 s( 99.96%)p 0.00( 0.00%)d 0.00( 0.04%) 0.0000 0.9997 -0.0106 -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 -0.0103 0.0014 0.0168 0.0010 3. (1.00000) LP ( 2) N 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0074 0.0004 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. (1.00000) LP ( 3) N 1 s( 0.00%)p 1.00(100.00%) 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 0.9993 -0.0366 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.00000) LP*( 4) N 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 6. (0.00000) RY*( 1) N 1 s(100.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) N 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(16) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(17) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(18) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(19) N 1 s( 0.01%)p 0.00( 0.00%)d99.99( 99.99%) 25. (0.00000) RY*(20) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(21) N 1 s( 0.03%)p 0.00( 0.00%)d99.99( 99.97%) 27. (0.00000) RY*(22) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 ======================================================================================== 3. LP ( 2) N 1 -- -- 90.0 0.0 -- -- -- -- 4. LP ( 3) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N) 1. CR ( 1) N 1 1.00000 -14.45789 2. LP ( 1) N 1 1.00000 -0.77946 3. LP ( 2) N 1 1.00000 -0.30062 4. LP ( 3) N 1 1.00000 -0.36519 5. LP*( 4) N 1 0.00000 0.36228 6. RY*( 1) N 1 0.00000 13.06947 7. RY*( 2) N 1 0.00000 22.57338 8. RY*( 3) N 1 0.00000 0.23466 9. RY*( 4) N 1 0.00000 2.17984 10. RY*( 5) N 1 0.00000 2.14442 11. RY*( 6) N 1 0.00000 -0.22826 12. RY*( 7) N 1 0.00000 0.23048 13. RY*( 8) N 1 0.00000 2.16487 14. RY*( 9) N 1 0.00000 2.12149 15. RY*( 10) N 1 0.00000 0.21309 16. RY*( 11) N 1 0.00000 2.13119 17. RY*( 12) N 1 0.00000 2.11794 18. RY*( 13) N 1 0.00000 1.34736 19. RY*( 14) N 1 0.00000 4.27503 20. RY*( 15) N 1 0.00000 1.33777 21. RY*( 16) N 1 0.00000 4.26524 22. RY*( 17) N 1 0.00000 1.30496 23. RY*( 18) N 1 0.00000 4.22900 24. RY*( 19) N 1 0.00000 1.35647 25. RY*( 20) N 1 0.00000 4.28700 26. RY*( 21) N 1 0.00000 1.31625 27. RY*( 22) N 1 0.00000 4.24174 ------------------------------- Total Lewis 4.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 4.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.00000 -14.43739 2 N 1 S Val( 2S) 0.99947 -0.70837 3 N 1 S Ryd( 3S) 0.00011 0.38775 4 N 1 S Ryd( 4S) 0.00000 13.08416 5 N 1 S Ryd( 5S) 0.00000 22.59217 6 N 1 px Val( 2p) 0.99915 -0.27867 7 N 1 px Ryd( 3p) 0.00085 0.24068 8 N 1 px Ryd( 5p) 0.00000 2.19568 9 N 1 px Ryd( 4p) 0.00000 2.15072 10 N 1 py Val( 2p) 0.00000 -0.20529 11 N 1 py Ryd( 3p) 0.00000 0.23732 12 N 1 py Ryd( 5p) 0.00000 2.17970 13 N 1 py Ryd( 4p) 0.00000 2.12871 14 N 1 pz Val( 2p) 0.00000 -0.14252 15 N 1 pz Ryd( 3p) 0.00000 0.26045 16 N 1 pz Ryd( 5p) 0.00000 2.22828 17 N 1 pz Ryd( 4p) 0.00000 2.15664 18 N 1 dxy Ryd( 3d) 0.00000 1.35499 19 N 1 dxy Ryd( 4d) 0.00000 4.28294 20 N 1 dxz Ryd( 3d) 0.00000 1.39843 21 N 1 dxz Ryd( 4d) 0.00000 4.33017 22 N 1 dyz Ryd( 3d) 0.00000 1.37829 23 N 1 dyz Ryd( 4d) 0.00000 4.31024 24 N 1 dx2y2 Ryd( 3d) 0.00010 1.36465 25 N 1 dx2y2 Ryd( 4d) 0.00000 4.29584 26 N 1 dz2 Ryd( 3d) 0.00031 1.40150 27 N 1 dz2 Ryd( 4d) 0.00000 4.33592 WARNING: Population inversion found on atom N 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 0.50000 1.00000 1.99862 0.00138 3.00000 ======================================================================= * Total * 0.50000 1.00000 1.99862 0.00138 3.00000 Natural Population -------------------------------------------------------- Core 1.00000 (100.0000% of 1) Valence 1.99862 ( 99.9309% of 2) Natural Minimal Basis 2.99862 ( 99.9539% of 3) Natural Rydberg Basis 0.00138 ( 0.0461% of 3) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.00)2p( 1.00) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 3.00000 0.00000 1 0 0 2 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.00000 (100.000% of 1) Valence Lewis 2.00000 (100.000% of 2) ================== ============================ Total Lewis 3.00000 (100.000% of 3) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 3) Rydberg non-Lewis 0.00000 ( 0.000% of 3) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 3) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) 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. (1.00000) LP ( 1) N 1 s( 99.96%)p 0.00( 0.00%)d 0.00( 0.04%) 0.0000 0.9997 0.0106 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 -0.0100 0.0015 -0.0177 -0.0007 3. (1.00000) LP ( 2) N 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0292 -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 4. (0.00000) LP*( 3) N 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 5. (0.00000) LP*( 4) N 1 s(100.00%) 6. (0.00000) RY*( 1) N 1 s(100.00%) 7. (0.00000) RY*( 2) N 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*(11) N 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) N 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(14) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(16) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(17) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(18) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(19) N 1 s( 0.01%)p 0.00( 0.00%)d99.99( 99.99%) 25. (0.00000) RY*(20) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(21) N 1 s( 0.03%)p 0.00( 0.00%)d99.99( 99.97%) 27. (0.00000) RY*(22) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 ======================================================================================== 3. LP ( 2) N 1 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (N) 1. CR ( 1) N 1 1.00000 -14.43739 2. LP ( 1) N 1 1.00000 -0.70937 3. LP ( 2) N 1 1.00000 -0.27911 4. LP*( 3) N 1 0.00000 0.38787 5. LP*( 4) N 1 0.00000 13.08416 6. RY*( 1) N 1 0.00000 22.59217 7. RY*( 2) N 1 0.00000 0.24112 8. RY*( 3) N 1 0.00000 2.19568 9. RY*( 4) N 1 0.00000 2.15072 10. RY*( 5) N 1 0.00000 -0.20529 11. RY*( 6) N 1 0.00000 0.23732 12. RY*( 7) N 1 0.00000 2.17970 13. RY*( 8) N 1 0.00000 2.12871 14. RY*( 9) N 1 0.00000 -0.14252 15. RY*( 10) N 1 0.00000 0.26045 16. RY*( 11) N 1 0.00000 2.22828 17. RY*( 12) N 1 0.00000 2.15664 18. RY*( 13) N 1 0.00000 1.35499 19. RY*( 14) N 1 0.00000 4.28294 20. RY*( 15) N 1 0.00000 1.39843 21. RY*( 16) N 1 0.00000 4.33017 22. RY*( 17) N 1 0.00000 1.37829 23. RY*( 18) N 1 0.00000 4.31024 24. RY*( 19) N 1 0.00000 1.36486 25. RY*( 20) N 1 0.00000 4.29581 26. RY*( 21) N 1 0.00000 1.40216 27. RY*( 22) N 1 0.00000 4.33595 ------------------------------- Total Lewis 3.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 3.00000 (100.0000%) Charge unit 1 0.50000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\UB3LYP\6-311+G(2d,p)\N1(2)\BESSELMAN\18-Mar-20 23\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connec tivity\\N\\0,2\N\\Version=ES64L-G16RevC.01\HF=-54.4994467\S2=0.752123\ S2-1=0.\S2A=0.750002\RMSD=1.872e-09\Dipole=0.,0.,0.\Quadrupole=0.10385 28,1.1253563,-1.2292091,0.,0.,0.\PG=OH [O(N1)]\\@ The archive entry for this job was punched. THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 0 minutes 1.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 18 14:03:21 2023.