Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/406741/Gau-1367324.inp" -scrdir="/scratch/webmo-1704971/406741/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1367325. 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 21-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------------- H4N(+1) ammonium ---------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.02644 B2 1.02644 B3 1.02644 B4 1.02644 A1 109.47122 A2 109.47122 A3 109.47122 D1 -120. D2 120. 3 tetrahedral angles replaced. 3 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.026441 3 1 0 0.967738 0.000000 -0.342147 4 1 0 -0.483869 0.838086 -0.342147 5 1 0 -0.483869 -0.838086 -0.342147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.026441 0.000000 3 H 1.026441 1.676171 0.000000 4 H 1.026441 1.676171 1.676171 0.000000 5 H 1.026441 1.676171 1.676171 1.676171 0.000000 Stoichiometry H4N(1+) Framework group TD[O(N),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.592616 0.592616 0.592616 3 1 0 -0.592616 -0.592616 0.592616 4 1 0 0.592616 -0.592616 -0.592616 5 1 0 -0.592616 0.592616 -0.592616 --------------------------------------------------------------------- Rotational constants (GHZ): 178.4823700 178.4823700 178.4823700 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 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 **** 3 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 **** 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 **** 5 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 17 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted cartesian basis functions of B3 symmetry. There are 15 symmetry adapted basis functions of A symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of B3 symmetry. 51 basis functions, 74 primitive gaussians, 53 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 16.3295141058 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+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= 51 RedAO= T EigKep= 3.76D-03 NBF= 15 12 12 12 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 15 12 12 12 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: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=14914157. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.9204842793 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.68898 -1.24875 -0.82661 -0.82661 -0.82661 Alpha virt. eigenvalues -- -0.23553 -0.14497 -0.14497 -0.14497 -0.10804 Alpha virt. eigenvalues -- -0.10804 -0.10804 0.01543 0.21370 0.21370 Alpha virt. eigenvalues -- 0.21370 0.38004 0.38004 0.38004 0.40885 Alpha virt. eigenvalues -- 0.48514 0.48514 0.69665 1.05847 1.05847 Alpha virt. eigenvalues -- 1.05847 1.17613 1.17613 1.17613 1.64919 Alpha virt. eigenvalues -- 1.64919 1.64919 2.07477 2.10233 2.10233 Alpha virt. eigenvalues -- 2.12143 2.12143 2.12143 2.30171 2.30171 Alpha virt. eigenvalues -- 2.30171 2.60903 4.24262 4.24262 4.24262 Alpha virt. eigenvalues -- 4.48057 4.48057 4.82005 4.82005 4.82005 Alpha virt. eigenvalues -- 35.28669 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -14.68898 -1.24875 -0.82661 -0.82661 -0.82661 1 1 N 1S 0.55736 -0.11618 0.00000 0.00000 0.00000 2 2S 0.46562 -0.18285 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.23865 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.23865 5 2PZ 0.00000 0.00000 0.00000 0.23865 0.00000 6 3S 0.01557 0.51017 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.34672 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.34672 9 3PZ 0.00000 0.00000 0.00000 0.34672 0.00000 10 4S -0.00078 0.30998 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.23132 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.23132 13 4PZ 0.00000 0.00000 0.00000 0.23132 0.00000 14 5S -0.00736 0.08039 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.01592 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.01592 17 5PZ 0.00000 0.00000 0.00000 0.01592 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 0.01023 20 6D-1 0.00000 0.00000 0.01023 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 0.01023 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 0.00688 25 7D-1 0.00000 0.00000 0.00688 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 0.00688 0.00000 28 2 H 1S 0.00020 0.07929 0.10394 0.10394 0.10394 29 2S -0.00310 0.08168 0.12895 0.12895 0.12895 30 3S 0.00339 -0.03256 0.00901 0.00901 0.00901 31 4PX 0.00100 -0.01268 -0.00023 -0.01479 -0.01479 32 4PY 0.00100 -0.01268 -0.01479 -0.01479 -0.00023 33 4PZ 0.00100 -0.01268 -0.01479 -0.00023 -0.01479 34 3 H 1S 0.00020 0.07929 -0.10394 0.10394 -0.10394 35 2S -0.00310 0.08168 -0.12895 0.12895 -0.12895 36 3S 0.00339 -0.03256 -0.00901 0.00901 -0.00901 37 4PX -0.00100 0.01268 -0.00023 0.01479 -0.01479 38 4PY -0.00100 0.01268 -0.01479 0.01479 -0.00023 39 4PZ 0.00100 -0.01268 0.01479 -0.00023 0.01479 40 4 H 1S 0.00020 0.07929 0.10394 -0.10394 -0.10394 41 2S -0.00310 0.08168 0.12895 -0.12895 -0.12895 42 3S 0.00339 -0.03256 0.00901 -0.00901 -0.00901 43 4PX 0.00100 -0.01268 -0.00023 0.01479 0.01479 44 4PY -0.00100 0.01268 0.01479 -0.01479 -0.00023 45 4PZ -0.00100 0.01268 0.01479 -0.00023 -0.01479 46 5 H 1S 0.00020 0.07929 -0.10394 -0.10394 0.10394 47 2S -0.00310 0.08168 -0.12895 -0.12895 0.12895 48 3S 0.00339 -0.03256 -0.00901 -0.00901 0.00901 49 4PX -0.00100 0.01268 -0.00023 -0.01479 0.01479 50 4PY 0.00100 -0.01268 0.01479 0.01479 -0.00023 51 4PZ -0.00100 0.01268 -0.01479 -0.00023 0.01479 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- -0.23553 -0.14497 -0.14497 -0.14497 -0.10804 1 1 N 1S 0.06270 0.00000 0.00000 0.00000 0.00000 2 2S 0.10363 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.18622 0.00000 0.00000 0.03295 4 2PY 0.00000 0.00000 0.18622 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.18622 0.00000 6 3S -0.33329 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.28090 0.00000 0.00000 0.01678 8 3PY 0.00000 0.00000 0.28090 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.28090 0.00000 10 4S -0.96659 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.71912 0.00000 0.00000 0.46366 12 4PY 0.00000 0.00000 0.71912 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.71912 0.00000 14 5S 1.55071 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 -0.28231 0.00000 0.00000 1.87292 16 5PY 0.00000 0.00000 -0.28231 0.00000 0.00000 17 5PZ 0.00000 0.00000 0.00000 -0.28231 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 -0.01063 0.00000 0.00000 20 6D-1 0.00000 -0.01063 0.00000 0.00000 -0.01643 21 6D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 -0.01063 0.00000 23 7D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 -0.00870 0.00000 0.00000 25 7D-1 0.00000 -0.00870 0.00000 0.00000 -0.05624 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 -0.00870 0.00000 28 2 H 1S 0.02842 -0.04103 -0.04103 -0.04103 -0.06710 29 2S 0.16675 -0.21352 -0.21352 -0.21352 -0.19134 30 3S -0.09103 -0.63895 -0.63895 -0.63895 -1.23829 31 4PX 0.00905 -0.00209 -0.00915 -0.00915 0.01620 32 4PY 0.00905 -0.00915 -0.00209 -0.00915 -0.00605 33 4PZ 0.00905 -0.00915 -0.00915 -0.00209 -0.00605 34 3 H 1S 0.02842 0.04103 0.04103 -0.04103 0.06710 35 2S 0.16675 0.21352 0.21352 -0.21352 0.19134 36 3S -0.09103 0.63895 0.63895 -0.63895 1.23829 37 4PX -0.00905 -0.00209 -0.00915 0.00915 0.01620 38 4PY -0.00905 -0.00915 -0.00209 0.00915 -0.00605 39 4PZ 0.00905 0.00915 0.00915 -0.00209 0.00605 40 4 H 1S 0.02842 -0.04103 0.04103 0.04103 -0.06710 41 2S 0.16675 -0.21352 0.21352 0.21352 -0.19134 42 3S -0.09103 -0.63895 0.63895 0.63895 -1.23829 43 4PX 0.00905 -0.00209 0.00915 0.00915 0.01620 44 4PY -0.00905 0.00915 -0.00209 -0.00915 0.00605 45 4PZ -0.00905 0.00915 -0.00915 -0.00209 0.00605 46 5 H 1S 0.02842 0.04103 -0.04103 0.04103 0.06710 47 2S 0.16675 0.21352 -0.21352 0.21352 0.19134 48 3S -0.09103 0.63895 -0.63895 0.63895 1.23829 49 4PX -0.00905 -0.00209 0.00915 -0.00915 0.01620 50 4PY 0.00905 0.00915 -0.00209 0.00915 0.00605 51 4PZ -0.00905 -0.00915 0.00915 -0.00209 -0.00605 11 12 13 14 15 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- -0.10804 -0.10804 0.01543 0.21370 0.21370 1 1 N 1S 0.00000 0.00000 -0.05050 0.00000 0.00000 2 2S 0.00000 0.00000 -0.08267 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.03274 0.00000 4 2PY 0.03295 0.00000 0.00000 0.00000 0.03274 5 2PZ 0.00000 0.03295 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.24369 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.15240 0.00000 8 3PY 0.01678 0.00000 0.00000 0.00000 0.15240 9 3PZ 0.00000 0.01678 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 1.47271 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 1.03987 0.00000 12 4PY 0.46366 0.00000 0.00000 0.00000 1.03987 13 4PZ 0.00000 0.46366 0.00000 0.00000 0.00000 14 5S 0.00000 0.00000 8.58146 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 -2.23699 0.00000 16 5PY 1.87292 0.00000 0.00000 0.00000 -2.23699 17 5PZ 0.00000 1.87292 0.00000 0.00000 0.00000 18 6D 0 0.00000 0.00000 -0.00000 0.00000 0.00000 19 6D+1 -0.01643 0.00000 0.00000 0.00000 -0.03202 20 6D-1 0.00000 0.00000 0.00000 -0.03202 0.00000 21 6D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 22 6D-2 0.00000 -0.01643 0.00000 0.00000 0.00000 23 7D 0 0.00000 0.00000 -0.00000 0.00000 0.00000 24 7D+1 -0.05624 0.00000 0.00000 0.00000 0.06609 25 7D-1 0.00000 0.00000 0.00000 0.06609 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 -0.05624 0.00000 0.00000 0.00000 28 2 H 1S -0.06710 -0.06710 -0.07363 -0.07659 -0.07659 29 2S -0.19134 -0.19134 -0.10633 -1.09575 -1.09575 30 3S -1.23829 -1.23829 -2.86950 2.33593 2.33593 31 4PX -0.00605 -0.00605 -0.00813 0.05631 0.02327 32 4PY 0.01620 -0.00605 -0.00813 0.02327 0.05631 33 4PZ -0.00605 0.01620 -0.00813 0.02327 0.02327 34 3 H 1S 0.06710 -0.06710 -0.07363 0.07659 0.07659 35 2S 0.19134 -0.19134 -0.10633 1.09575 1.09575 36 3S 1.23829 -1.23829 -2.86950 -2.33593 -2.33593 37 4PX -0.00605 0.00605 0.00813 0.05631 0.02327 38 4PY 0.01620 0.00605 0.00813 0.02327 0.05631 39 4PZ 0.00605 0.01620 -0.00813 -0.02327 -0.02327 40 4 H 1S 0.06710 0.06710 -0.07363 -0.07659 0.07659 41 2S 0.19134 0.19134 -0.10633 -1.09575 1.09575 42 3S 1.23829 1.23829 -2.86950 2.33593 -2.33593 43 4PX 0.00605 0.00605 -0.00813 0.05631 -0.02327 44 4PY 0.01620 -0.00605 0.00813 -0.02327 0.05631 45 4PZ -0.00605 0.01620 0.00813 -0.02327 0.02327 46 5 H 1S -0.06710 0.06710 -0.07363 0.07659 -0.07659 47 2S -0.19134 0.19134 -0.10633 1.09575 -1.09575 48 3S -1.23829 1.23829 -2.86950 -2.33593 2.33593 49 4PX 0.00605 -0.00605 0.00813 0.05631 -0.02327 50 4PY 0.01620 0.00605 -0.00813 -0.02327 0.05631 51 4PZ 0.00605 0.01620 0.00813 0.02327 -0.02327 16 17 18 19 20 (T2)--V (T2)--V (T2)--V (T2)--V (A1)--V Eigenvalues -- 0.21370 0.38004 0.38004 0.38004 0.40885 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.03566 2 2S 0.00000 0.00000 0.00000 0.00000 0.06192 3 2PX 0.00000 0.00000 0.00000 -0.27749 0.00000 4 2PY 0.00000 -0.27749 0.00000 0.00000 0.00000 5 2PZ 0.03274 0.00000 -0.27749 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 -0.14390 7 3PX 0.00000 0.00000 0.00000 -0.67096 0.00000 8 3PY 0.00000 -0.67096 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-0.00388 -0.00276 36 3S -0.00000 0.00000 -0.00101 -0.00276 0.00118 37 4PX 0.00000 -0.00002 0.00004 0.00021 -0.00008 38 4PY -0.00000 -0.00002 0.00004 0.00021 -0.00008 39 4PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 40 4 H 1S 0.00000 0.00040 -0.00002 -0.00073 -0.00101 41 2S 0.00000 0.00034 -0.00073 -0.00388 -0.00276 42 3S 0.00000 0.00000 -0.00101 -0.00276 0.00118 43 4PX -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 44 4PY 0.00000 -0.00002 0.00004 0.00021 -0.00008 45 4PZ 0.00000 0.00000 0.00004 0.00021 -0.00008 46 5 H 1S 0.00000 0.00040 -0.00002 -0.00073 -0.00101 47 2S 0.00000 0.00034 -0.00073 -0.00388 -0.00276 48 3S 0.00000 0.00000 -0.00101 -0.00276 0.00118 49 4PX -0.00000 -0.00002 0.00004 0.00021 -0.00008 50 4PY 0.00000 -0.00002 0.00000 0.00000 0.00000 51 4PZ -0.00000 0.00000 0.00004 0.00021 -0.00008 31 32 33 34 35 31 4PX 0.00120 32 4PY 0.00000 0.00120 33 4PZ -0.00000 -0.00000 0.00120 34 3 H 1S 0.00004 0.00004 0.00000 0.07740 35 2S 0.00021 0.00021 0.00000 0.06596 0.11314 36 3S -0.00008 -0.00008 0.00000 0.00017 0.00129 37 4PX 0.00002 0.00007 0.00000 0.00000 0.00000 38 4PY 0.00007 0.00002 0.00000 0.00000 0.00000 39 4PZ -0.00000 -0.00000 -0.00001 0.00000 0.00000 40 4 H 1S 0.00000 0.00004 0.00004 -0.00002 -0.00073 41 2S 0.00000 0.00021 0.00021 -0.00073 -0.00388 42 3S 0.00000 -0.00008 -0.00008 -0.00101 -0.00276 43 4PX -0.00001 -0.00000 -0.00000 0.00004 0.00021 44 4PY 0.00000 0.00002 0.00007 0.00000 0.00000 45 4PZ 0.00000 0.00007 0.00002 0.00004 0.00021 46 5 H 1S 0.00004 0.00000 0.00004 -0.00002 -0.00073 47 2S 0.00021 0.00000 0.00021 -0.00073 -0.00388 48 3S -0.00008 0.00000 -0.00008 -0.00101 -0.00276 49 4PX 0.00002 -0.00000 0.00007 0.00000 0.00000 50 4PY 0.00000 -0.00001 0.00000 0.00004 0.00021 51 4PZ 0.00007 -0.00000 0.00002 0.00004 0.00021 36 37 38 39 40 36 3S 0.00263 37 4PX 0.00000 0.00120 38 4PY 0.00000 0.00000 0.00120 39 4PZ 0.00000 0.00000 -0.00000 0.00120 40 4 H 1S -0.00101 0.00004 0.00000 0.00004 0.07740 41 2S -0.00276 0.00021 0.00000 0.00021 0.06596 42 3S 0.00118 -0.00008 0.00000 -0.00008 0.00017 43 4PX -0.00008 0.00002 -0.00000 0.00007 0.00000 44 4PY 0.00000 0.00000 -0.00001 0.00000 0.00000 45 4PZ -0.00008 0.00007 -0.00000 0.00002 0.00000 46 5 H 1S -0.00101 0.00000 0.00004 0.00004 -0.00002 47 2S -0.00276 0.00000 0.00021 0.00021 -0.00073 48 3S 0.00118 0.00000 -0.00008 -0.00008 -0.00101 49 4PX 0.00000 -0.00001 -0.00000 -0.00000 0.00004 50 4PY -0.00008 0.00000 0.00002 0.00007 0.00004 51 4PZ -0.00008 0.00000 0.00007 0.00002 0.00000 41 42 43 44 45 41 2S 0.11314 42 3S 0.00129 0.00263 43 4PX 0.00000 0.00000 0.00120 44 4PY 0.00000 0.00000 -0.00000 0.00120 45 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00120 46 5 H 1S -0.00073 -0.00101 0.00004 0.00004 0.00000 47 2S -0.00388 -0.00276 0.00021 0.00021 0.00000 48 3S -0.00276 0.00118 -0.00008 -0.00008 0.00000 49 4PX 0.00021 -0.00008 0.00002 0.00007 0.00000 50 4PY 0.00021 -0.00008 0.00007 0.00002 -0.00000 51 4PZ 0.00000 0.00000 -0.00000 0.00000 -0.00001 46 47 48 49 50 46 5 H 1S 0.07740 47 2S 0.06596 0.11314 48 3S 0.00017 0.00129 0.00263 49 4PX 0.00000 0.00000 0.00000 0.00120 50 4PY 0.00000 0.00000 0.00000 -0.00000 0.00120 51 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 51 51 4PZ 0.00120 Gross orbital populations: 1 1 1 N 1S 1.09442 2 2S 0.89657 3 2PX 0.27477 4 2PY 0.27477 5 2PZ 0.27477 6 3S 0.86363 7 3PX 0.61325 8 3PY 0.61325 9 3PZ 0.61325 10 4S 0.57877 11 4PX 0.38650 12 4PY 0.38650 13 4PZ 0.38650 14 5S 0.10423 15 5PX 0.01454 16 5PY 0.01454 17 5PZ 0.01454 18 6D 0 0.00000 19 6D+1 0.00154 20 6D-1 0.00154 21 6D+2 0.00000 22 6D-2 0.00154 23 7D 0 -0.00000 24 7D+1 0.00301 25 7D-1 0.00301 26 7D+2 -0.00000 27 7D-2 0.00301 28 2 H 1S 0.25922 29 2S 0.37346 30 3S -0.02873 31 4PX 0.01381 32 4PY 0.01381 33 4PZ 0.01381 34 3 H 1S 0.25922 35 2S 0.37346 36 3S -0.02873 37 4PX 0.01381 38 4PY 0.01381 39 4PZ 0.01381 40 4 H 1S 0.25922 41 2S 0.37346 42 3S -0.02873 43 4PX 0.01381 44 4PY 0.01381 45 4PZ 0.01381 46 5 H 1S 0.25922 47 2S 0.37346 48 3S -0.02873 49 4PX 0.01381 50 4PY 0.01381 51 4PZ 0.01381 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 6.032605 0.346465 0.346465 0.346465 0.346465 2 H 0.346465 0.331600 -0.010894 -0.010894 -0.010894 3 H 0.346465 -0.010894 0.331600 -0.010894 -0.010894 4 H 0.346465 -0.010894 -0.010894 0.331600 -0.010894 5 H 0.346465 -0.010894 -0.010894 -0.010894 0.331600 Mulliken charges: 1 1 N -0.418465 2 H 0.354616 3 H 0.354616 4 H 0.354616 5 H 0.354616 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.000000 Electronic spatial extent (au): = 24.7721 Charge= 1.0000 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= -4.3590 YY= -4.3590 ZZ= -4.3590 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0000 YY= -0.0000 ZZ= 0.0000 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= 1.8397 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.5709 YYYY= -7.5709 ZZZZ= -7.5709 XXXY= 0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6472 XXZZ= -1.6472 YYZZ= -1.6472 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.632951410576D+01 E-N=-1.615974263671D+02 KE= 5.666357107034D+01 Symmetry A KE= 4.794353026950D+01 Symmetry B1 KE= 2.906680266944D+00 Symmetry B2 KE= 2.906680266944D+00 Symmetry B3 KE= 2.906680266944D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.688984 22.049518 2 (A1)--O -1.248753 1.922247 3 (T2)--O -0.826609 1.453340 4 (T2)--O -0.826609 1.453340 5 (T2)--O -0.826609 1.453340 6 (A1)--V -0.235527 0.781951 7 (T2)--V -0.144965 0.907722 8 (T2)--V -0.144965 0.907722 9 (T2)--V -0.144965 0.907722 10 (T2)--V -0.108042 0.408995 11 (T2)--V -0.108042 0.408995 12 (T2)--V -0.108042 0.408995 13 (A1)--V 0.015427 0.784996 14 (T2)--V 0.213704 0.936863 15 (T2)--V 0.213704 0.936863 16 (T2)--V 0.213704 0.936863 17 (T2)--V 0.380038 2.017182 18 (T2)--V 0.380038 2.017182 19 (T2)--V 0.380038 2.017182 20 (A1)--V 0.408848 1.431772 21 (E)--V 0.485143 1.544655 22 (E)--V 0.485143 1.544655 23 (A1)--V 0.696652 2.773758 24 (T2)--V 1.058471 2.031037 25 (T2)--V 1.058471 2.031037 26 (T2)--V 1.058471 2.031037 27 (T1)--V 1.176126 2.152276 28 (T1)--V 1.176126 2.152276 29 (T1)--V 1.176126 2.152276 30 (T2)--V 1.649191 2.606867 31 (T2)--V 1.649191 2.606867 32 (T2)--V 1.649191 2.606867 33 (A1)--V 2.074767 4.112678 34 (E)--V 2.102333 3.107044 35 (E)--V 2.102333 3.107044 36 (T2)--V 2.121433 4.582126 37 (T2)--V 2.121433 4.582126 38 (T2)--V 2.121433 4.582126 39 (T2)--V 2.301710 3.879424 40 (T2)--V 2.301710 3.879424 41 (T2)--V 2.301710 3.879424 42 (A1)--V 2.609026 4.724706 43 (T2)--V 4.242625 8.707500 44 (T2)--V 4.242625 8.707500 45 (T2)--V 4.242625 8.707500 46 (E)--V 4.480572 7.253517 47 (E)--V 4.480572 7.253517 48 (T2)--V 4.820053 8.190044 49 (T2)--V 4.820053 8.190044 50 (T2)--V 4.820053 8.190044 51 (A1)--V 35.286691 89.023508 Total kinetic energy from orbitals= 5.666357107034D+01 ******************************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: H4N(+1) ammonium Storage needed: 8127 in NPA, 10609 in NBO (********** available) GSVD: LWork= 687 too small for GESVD, short by 2880 words or 2880 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99958 -14.49938 2 N 1 S Val( 2S) 1.42724 -0.99363 3 N 1 S Ryd( 4S) 0.00000 0.77533 4 N 1 S Ryd( 5S) 0.00000 34.32625 5 N 1 S Ryd( 3S) 0.00000 0.67099 6 N 1 px Val( 2p) 1.46659 -0.59037 7 N 1 px Ryd( 3p) 0.00000 0.31355 8 N 1 px Ryd( 5p) 0.00000 2.56285 9 N 1 px Ryd( 4p) 0.00000 1.44320 10 N 1 py Val( 2p) 1.46659 -0.59037 11 N 1 py Ryd( 3p) 0.00000 0.31355 12 N 1 py Ryd( 5p) 0.00000 2.56285 13 N 1 py Ryd( 4p) 0.00000 1.44320 14 N 1 pz Val( 2p) 1.46659 -0.59037 15 N 1 pz Ryd( 3p) 0.00000 0.31355 16 N 1 pz Ryd( 5p) 0.00000 2.56285 17 N 1 pz Ryd( 4p) 0.00000 1.44320 18 N 1 dxy Ryd( 3d) 0.00339 1.37750 19 N 1 dxy Ryd( 4d) 0.00000 4.44388 20 N 1 dxz Ryd( 3d) 0.00339 1.37750 21 N 1 dxz Ryd( 4d) 0.00000 4.44388 22 N 1 dyz Ryd( 3d) 0.00339 1.37750 23 N 1 dyz Ryd( 4d) 0.00000 4.44388 24 N 1 dx2y2 Ryd( 3d) 0.00000 0.76286 25 N 1 dx2y2 Ryd( 4d) 0.00000 4.16863 26 N 1 dz2 Ryd( 3d) 0.00000 0.76286 27 N 1 dz2 Ryd( 4d) 0.00000 4.16863 28 H 2 S Val( 1S) 0.54006 -0.20918 29 H 2 S Ryd( 3S) 0.00018 1.78680 30 H 2 S Ryd( 2S) 0.00000 0.42537 31 H 2 px Ryd( 2p) 0.00019 1.90826 32 H 2 py Ryd( 2p) 0.00019 1.90826 33 H 2 pz Ryd( 2p) 0.00019 1.90826 34 H 3 S Val( 1S) 0.54006 -0.20918 35 H 3 S Ryd( 3S) 0.00018 1.78680 36 H 3 S Ryd( 2S) 0.00000 0.42537 37 H 3 px Ryd( 2p) 0.00019 1.90826 38 H 3 py Ryd( 2p) 0.00019 1.90826 39 H 3 pz Ryd( 2p) 0.00019 1.90826 40 H 4 S Val( 1S) 0.54006 -0.20918 41 H 4 S Ryd( 3S) 0.00018 1.78680 42 H 4 S Ryd( 2S) 0.00000 0.42537 43 H 4 px Ryd( 2p) 0.00019 1.90826 44 H 4 py Ryd( 2p) 0.00019 1.90826 45 H 4 pz Ryd( 2p) 0.00019 1.90826 46 H 5 S Val( 1S) 0.54006 -0.20918 47 H 5 S Ryd( 3S) 0.00018 1.78680 48 H 5 S Ryd( 2S) 0.00000 0.42537 49 H 5 px Ryd( 2p) 0.00019 1.90826 50 H 5 py Ryd( 2p) 0.00019 1.90826 51 H 5 pz Ryd( 2p) 0.00019 1.90826 WARNING: Population inversion found on atom N 1 Population inversion found on atom H 2 Population inversion found on atom H 3 Population inversion found on atom H 4 Population inversion found on atom H 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.83677 1.99958 5.82702 0.01017 7.83677 H 2 0.45919 0.00000 0.54006 0.00075 0.54081 H 3 0.45919 0.00000 0.54006 0.00075 0.54081 H 4 0.45919 0.00000 0.54006 0.00075 0.54081 H 5 0.45919 0.00000 0.54006 0.00075 0.54081 ======================================================================= * Total * 1.00000 1.99958 7.98727 0.01315 10.00000 Natural Population -------------------------------------------------------- Core 1.99958 ( 99.9789% of 2) Valence 7.98727 ( 99.8409% of 8) Natural Minimal Basis 9.98685 ( 99.8685% of 10) Natural Rydberg Basis 0.01315 ( 0.1315% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.43)2p( 4.40)3d( 0.01) H 2 1S( 0.54) H 3 1S( 0.54) H 4 1S( 0.54) H 5 1S( 0.54) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99697 0.00303 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99958 ( 99.979% of 2) Valence Lewis 7.99739 ( 99.967% of 8) ================== ============================ Total Lewis 9.99697 ( 99.970% of 10) ----------------------------------------------------- Valence non-Lewis 0.00086 ( 0.009% of 10) Rydberg non-Lewis 0.00217 ( 0.022% of 10) ================== ============================ Total non-Lewis 0.00303 ( 0.030% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99935) BD ( 1) N 1 - H 2 ( 72.99%) 0.8543* N 1 s( 25.00%)p 2.99( 74.83%)d 0.01( 0.17%) -0.0000 0.5000 0.0000 0.0000 0.0000 0.4994 0.0000 0.0000 0.0000 0.4994 0.0000 0.0000 0.0000 0.4994 0.0000 0.0000 0.0000 0.0240 0.0000 0.0240 0.0000 0.0240 0.0000 0.0000 0.0000 0.0000 0.0000 ( 27.01%) 0.5198* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0004 0.0000 -0.0110 -0.0110 -0.0110 2. (1.99935) BD ( 1) N 1 - H 3 ( 72.99%) 0.8543* N 1 s( 25.00%)p 2.99( 74.83%)d 0.01( 0.17%) -0.0000 0.5000 0.0000 0.0000 0.0000 -0.4994 0.0000 0.0000 0.0000 -0.4994 0.0000 0.0000 0.0000 0.4994 0.0000 0.0000 0.0000 0.0240 0.0000 -0.0240 0.0000 -0.0240 0.0000 0.0000 0.0000 0.0000 0.0000 ( 27.01%) 0.5198* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0004 0.0000 0.0110 0.0110 -0.0110 3. (1.99935) BD ( 1) N 1 - H 4 ( 72.99%) 0.8543* N 1 s( 25.00%)p 2.99( 74.83%)d 0.01( 0.17%) -0.0000 0.5000 0.0000 0.0000 0.0000 0.4994 0.0000 0.0000 0.0000 -0.4994 0.0000 0.0000 0.0000 -0.4994 0.0000 0.0000 0.0000 -0.0240 0.0000 -0.0240 0.0000 0.0240 0.0000 0.0000 0.0000 0.0000 0.0000 ( 27.01%) 0.5198* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0004 0.0000 -0.0110 0.0110 0.0110 4. (1.99935) BD ( 1) N 1 - H 5 ( 72.99%) 0.8543* N 1 s( 25.00%)p 2.99( 74.83%)d 0.01( 0.17%) -0.0000 0.5000 0.0000 0.0000 0.0000 -0.4994 0.0000 0.0000 0.0000 0.4994 0.0000 0.0000 0.0000 -0.4994 0.0000 0.0000 0.0000 -0.0240 0.0000 0.0240 0.0000 -0.0240 0.0000 0.0000 0.0000 0.0000 0.0000 ( 27.01%) 0.5198* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0004 0.0000 0.0110 -0.0110 0.0110 5. (1.99958) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 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 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(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 1.00( 0.23%)d99.99( 99.77%) 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 1.00( 0.23%)d99.99( 99.77%) 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 1.00( 0.23%)d99.99( 99.77%) 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( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(22) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00019) RY*( 1) H 2 s( 94.80%)p 0.05( 5.20%) 0.0039 0.9737 0.0029 0.1316 0.1316 0.1316 29. (0.00016) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 -0.0000 0.7071 -0.7071 -0.0000 30. (0.00016) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 0.0000 -0.4082 -0.4082 0.8165 31. (0.00004) RY*( 4) H 2 s( 5.54%)p17.05( 94.46%) 32. (0.00000) RY*( 5) H 2 s( 99.69%)p 0.00( 0.31%) 33. (0.00019) RY*( 1) H 3 s( 94.80%)p 0.05( 5.20%) 0.0039 0.9737 0.0029 -0.1316 -0.1316 0.1316 34. (0.00016) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 0.7071 -0.7071 0.0000 35. (0.00016) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 -0.0000 0.4082 0.4082 0.8165 36. (0.00004) RY*( 4) H 3 s( 5.54%)p17.05( 94.46%) 37. (0.00000) RY*( 5) H 3 s( 99.69%)p 0.00( 0.31%) 38. (0.00019) RY*( 1) H 4 s( 94.80%)p 0.05( 5.20%) 0.0039 0.9737 0.0029 0.1316 -0.1316 -0.1316 39. (0.00016) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 -0.0000 0.7071 0.7071 -0.0000 40. (0.00016) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 0.4082 -0.4082 0.8165 41. (0.00004) RY*( 4) H 4 s( 5.54%)p17.05( 94.46%) 42. (0.00000) RY*( 5) H 4 s( 99.69%)p 0.00( 0.31%) 43. (0.00019) RY*( 1) H 5 s( 94.80%)p 0.05( 5.20%) 0.0039 0.9737 0.0029 -0.1316 0.1316 -0.1316 44. (0.00016) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 0.7071 0.7071 -0.0000 45. (0.00016) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 -0.4082 0.4082 0.8165 46. (0.00004) RY*( 4) H 5 s( 5.54%)p17.05( 94.46%) 47. (0.00000) RY*( 5) H 5 s( 99.69%)p 0.00( 0.31%) 48. (0.00022) BD*( 1) N 1 - H 2 ( 27.01%) 0.5198* N 1 s( 25.00%)p 2.99( 74.83%)d 0.01( 0.17%) 0.0000 -0.5000 -0.0000 -0.0000 -0.0000 -0.4994 -0.0000 -0.0000 -0.0000 -0.4994 -0.0000 -0.0000 -0.0000 -0.4994 -0.0000 -0.0000 -0.0000 -0.0240 -0.0000 -0.0240 -0.0000 -0.0240 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 72.99%) -0.8543* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0004 -0.0000 0.0110 0.0110 0.0110 49. (0.00022) BD*( 1) N 1 - H 3 ( 27.01%) 0.5198* N 1 s( 25.00%)p 2.99( 74.83%)d 0.01( 0.17%) 0.0000 -0.5000 -0.0000 -0.0000 -0.0000 0.4994 -0.0000 -0.0000 -0.0000 0.4994 -0.0000 -0.0000 -0.0000 -0.4994 -0.0000 -0.0000 -0.0000 -0.0240 -0.0000 0.0240 -0.0000 0.0240 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 72.99%) -0.8543* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0004 -0.0000 -0.0110 -0.0110 0.0110 50. (0.00022) BD*( 1) N 1 - H 4 ( 27.01%) 0.5198* N 1 s( 25.00%)p 2.99( 74.83%)d 0.01( 0.17%) 0.0000 -0.5000 -0.0000 -0.0000 -0.0000 -0.4994 -0.0000 -0.0000 -0.0000 0.4994 -0.0000 -0.0000 -0.0000 0.4994 -0.0000 -0.0000 -0.0000 0.0240 -0.0000 0.0240 -0.0000 -0.0240 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 72.99%) -0.8543* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0004 -0.0000 0.0110 -0.0110 -0.0110 51. (0.00022) BD*( 1) N 1 - H 5 ( 27.01%) 0.5198* N 1 s( 25.00%)p 2.99( 74.83%)d 0.01( 0.17%) 0.0000 -0.5000 -0.0000 -0.0000 -0.0000 0.4994 -0.0000 -0.0000 -0.0000 -0.4994 -0.0000 -0.0000 -0.0000 0.4994 -0.0000 -0.0000 -0.0000 0.0240 -0.0000 -0.0240 -0.0000 0.0240 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 72.99%) -0.8543* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0004 -0.0000 -0.0110 0.0110 -0.0110 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 ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. CR ( 1) N 1 / 28. RY*( 1) H 2 0.98 16.31 0.113 5. CR ( 1) N 1 / 33. RY*( 1) H 3 0.98 16.31 0.113 5. CR ( 1) N 1 / 38. RY*( 1) H 4 0.98 16.31 0.113 5. CR ( 1) N 1 / 43. RY*( 1) H 5 0.98 16.31 0.113 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4N) 1. BD ( 1) N 1 - H 2 1.99935 -0.97784 2. BD ( 1) N 1 - H 3 1.99935 -0.97784 3. BD ( 1) N 1 - H 4 1.99935 -0.97784 4. BD ( 1) N 1 - H 5 1.99935 -0.97784 5. CR ( 1) N 1 1.99958 -14.49958 28(v),33(v),38(v),43(v) 6. RY*( 1) N 1 0.00000 0.77533 7. RY*( 2) N 1 0.00000 34.32625 8. RY*( 3) N 1 0.00000 0.67099 9. RY*( 4) N 1 0.00000 0.31355 10. RY*( 5) N 1 0.00000 2.56285 11. RY*( 6) N 1 0.00000 1.44320 12. RY*( 7) N 1 0.00000 0.31355 13. RY*( 8) N 1 0.00000 2.56285 14. RY*( 9) N 1 0.00000 1.44320 15. RY*( 10) N 1 0.00000 0.31355 16. RY*( 11) N 1 0.00000 2.56285 17. RY*( 12) N 1 0.00000 1.44320 18. RY*( 13) N 1 0.00000 1.37353 19. RY*( 14) N 1 0.00000 4.44388 20. RY*( 15) N 1 0.00000 1.37353 21. RY*( 16) N 1 0.00000 4.44388 22. RY*( 17) N 1 0.00000 1.37353 23. RY*( 18) N 1 0.00000 4.44388 24. RY*( 19) N 1 0.00000 0.76286 25. RY*( 20) N 1 0.00000 4.16863 26. RY*( 21) N 1 0.00000 0.76286 27. RY*( 22) N 1 0.00000 4.16863 28. RY*( 1) H 2 0.00019 1.81156 29. RY*( 2) H 2 0.00016 1.62239 30. RY*( 3) H 2 0.00016 1.62239 31. RY*( 4) H 2 0.00004 2.44889 32. RY*( 5) H 2 0.00000 0.42896 33. RY*( 1) H 3 0.00019 1.81156 34. RY*( 2) H 3 0.00016 1.62239 35. RY*( 3) H 3 0.00016 1.62239 36. RY*( 4) H 3 0.00004 2.44889 37. RY*( 5) H 3 0.00000 0.42896 38. RY*( 1) H 4 0.00019 1.81156 39. RY*( 2) H 4 0.00016 1.62239 40. RY*( 3) H 4 0.00016 1.62239 41. RY*( 4) H 4 0.00004 2.44889 42. RY*( 5) H 4 0.00000 0.42896 43. RY*( 1) H 5 0.00019 1.81156 44. RY*( 2) H 5 0.00016 1.62239 45. RY*( 3) H 5 0.00016 1.62239 46. RY*( 4) H 5 0.00004 2.44889 47. RY*( 5) H 5 0.00000 0.42896 48. BD*( 1) N 1 - H 2 0.00022 0.08326 49. BD*( 1) N 1 - H 3 0.00022 0.08326 50. BD*( 1) N 1 - H 4 0.00022 0.08326 51. BD*( 1) N 1 - H 5 0.00022 0.08326 ------------------------------- Total Lewis 9.99697 ( 99.9697%) Valence non-Lewis 0.00086 ( 0.0086%) Rydberg non-Lewis 0.00217 ( 0.0217%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\H4N1(1+)\ESSELMAN\21-Sep- 2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\H4N(+1) ammonium\\1,1\N\H,1,1.026441021\H,1,1.026441021,2,109.47122063\H,1,1.0 26441021,2,109.47122063,3,-120.,0\H,1,1.026441021,2,109.47122063,3,120 .,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-56.9204843\RMSD=1.052e-09 \Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(N1),4C3(H1)]\\@ The archive entry for this job was punched. AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 1 minutes 7.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 21 07:06:53 2026.