Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/406740/Gau-1366499.inp" -scrdir="/scratch/webmo-1704971/406740/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1366500. 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 21-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=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 1.07 B2 1.07 B3 1.07 B4 1.07 A1 109.47122 A2 109.47122 A3 109.47122 D1 -120. D2 120. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,5) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) -120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.070000 3 1 0 1.008806 0.000000 -0.356667 4 1 0 -0.504403 0.873651 -0.356667 5 1 0 -0.504403 -0.873651 -0.356667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 H 1.070000 1.747303 1.747303 1.747303 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 0.617765 0.617765 0.617765 3 1 0 -0.617765 -0.617765 0.617765 4 1 0 0.617765 -0.617765 -0.617765 5 1 0 -0.617765 0.617765 -0.617765 --------------------------------------------------------------------- Rotational constants (GHZ): 164.2463658 164.2463658 164.2463658 Standard basis: 6-311+G(2d,p) (5D, 7F) 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 15.6647505899 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= 3.56D-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) (E) (E) (T2) (T2) (T2) (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) = -56.9150052667 A.U. after 8 cycles NFock= 8 Conv=0.85D-09 -V/T= 2.0088 ********************************************************************** 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 -- -14.69362 -1.22237 -0.80585 -0.80585 -0.80585 Alpha virt. eigenvalues -- -0.24344 -0.15549 -0.15549 -0.15549 -0.11039 Alpha virt. eigenvalues -- -0.11039 -0.11039 0.00675 0.20915 0.20915 Alpha virt. eigenvalues -- 0.20915 0.37925 0.37925 0.37925 0.39014 Alpha virt. eigenvalues -- 0.48828 0.48828 0.69540 1.05711 1.05711 Alpha virt. eigenvalues -- 1.05711 1.14684 1.14684 1.14684 1.61153 Alpha virt. eigenvalues -- 1.61153 1.61153 2.01428 2.02113 2.02113 Alpha virt. eigenvalues -- 2.05990 2.05990 2.05990 2.31768 2.31768 Alpha virt. eigenvalues -- 2.31768 2.64176 4.21888 4.21888 4.21888 Alpha virt. eigenvalues -- 4.51341 4.51341 4.72205 4.72205 4.72205 Alpha virt. eigenvalues -- 35.17199 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 6.133180 0.334814 0.334814 0.334814 0.334814 2 H 0.334814 0.329869 -0.010930 -0.010930 -0.010930 3 H 0.334814 -0.010930 0.329869 -0.010930 -0.010930 4 H 0.334814 -0.010930 -0.010930 0.329869 -0.010930 5 H 0.334814 -0.010930 -0.010930 -0.010930 0.329869 Mulliken charges: 1 1 N -0.472435 2 H 0.368109 3 H 0.368109 4 H 0.368109 5 H 0.368109 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.000000 Electronic spatial extent (au): = 25.8890 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= -4.2749 YY= -4.2749 ZZ= -4.2749 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= 2.1195 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0481 YYYY= -8.0481 ZZZZ= -8.0481 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -1.6412 XXZZ= -1.6412 YYZZ= -1.6412 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.566475058986D+01 E-N=-1.602149740536D+02 KE= 5.641683845710D+01 Symmetry A KE= 4.792843302835D+01 Symmetry B1 KE= 2.829468476253D+00 Symmetry B2 KE= 2.829468476253D+00 Symmetry B3 KE= 2.829468476253D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000000 0.000000000 -0.000000000 2 1 -0.000000000 -0.000000000 -0.031499708 3 1 -0.029698210 -0.000000000 0.010499903 4 1 0.014849105 -0.025719404 0.010499903 5 1 0.014849105 0.025719404 0.010499903 ------------------------------------------------------------------- Cartesian Forces: Max 0.031499708 RMS 0.016266379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031499708 RMS 0.016837302 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.37230 R4 0.00000 0.00000 0.00000 0.37230 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.05082 0.05715 0.08641 0.16000 0.16000 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.03715914D-02 EMin= 5.08230769D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04399923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.61D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.03150 0.00000 -0.08232 -0.08232 1.93969 R2 2.02201 -0.03150 0.00000 -0.08232 -0.08232 1.93969 R3 2.02201 -0.03150 0.00000 -0.08232 -0.08232 1.93969 R4 2.02201 -0.03150 0.00000 -0.08232 -0.08232 1.93969 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 A4 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 A5 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A6 1.91063 0.00000 0.00000 -0.00000 0.00000 1.91063 D1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D4 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.031500 0.000450 NO RMS Force 0.016837 0.000300 NO Maximum Displacement 0.082315 0.001800 NO RMS Displacement 0.043999 0.001200 NO Predicted change in Energy=-5.326350D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 0.838085 -0.342147 5 1 0 -0.483869 -0.838085 -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): 178.4824595 178.4824595 178.4824595 Standard basis: 6-311+G(2d,p) (5D, 7F) 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 16.3295181969 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/406740/Gau-1366500.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) 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. 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) = -56.9204842800 A.U. after 8 cycles NFock= 8 Conv=0.87D-09 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000000 -0.000000000 0.000000000 2 1 0.000000000 0.000000000 -0.000364346 3 1 -0.000343509 0.000000000 0.000121449 4 1 0.000171754 -0.000297487 0.000121449 5 1 0.000171754 0.000297487 0.000121449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364346 RMS 0.000188148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364346 RMS 0.000194751 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.48D-03 DEPred=-5.33D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9389D-01 Trust test= 1.03D+00 RLast= 1.65D-01 DXMaxT set to 4.94D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37379 R2 0.00149 0.37379 R3 0.00149 0.00149 0.37379 R4 0.00149 0.00149 0.00149 0.37379 A1 -0.00000 -0.00000 -0.00000 -0.00000 0.16000 A2 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A3 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A4 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 -0.00000 A6 0.00000 0.00000 0.00000 0.00000 -0.00000 D1 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D2 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D3 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D4 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 -0.00000 -0.00000 -0.00000 0.16000 A6 -0.00000 -0.00000 -0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 D2 0.00000 0.00000 0.00000 -0.00000 -0.00000 D3 0.00000 0.00000 0.00000 -0.00000 -0.00000 D4 0.00000 0.00000 0.00000 -0.00000 -0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05082 0.05715 0.08641 0.16000 0.16000 Eigenvalues --- 0.37230 0.37230 0.37230 0.37825 RFO step: Lambda= 0.00000000D+00 EMin= 5.08230769D-02 Quartic linear search produced a step of 0.01025. Iteration 1 RMS(Cart)= 0.00045121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.90D-15 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93969 -0.00036 -0.00084 -0.00000 -0.00084 1.93885 R2 1.93969 -0.00036 -0.00084 0.00000 -0.00084 1.93885 R3 1.93969 -0.00036 -0.00084 0.00000 -0.00084 1.93885 R4 1.93969 -0.00036 -0.00084 -0.00000 -0.00084 1.93885 A1 1.91063 0.00000 0.00000 0.00000 -0.00000 1.91063 A2 1.91063 -0.00000 -0.00000 -0.00000 -0.00000 1.91063 A3 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 A4 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 A5 1.91063 -0.00000 -0.00000 -0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 -0.00000 0.00000 -2.09440 D3 2.09440 -0.00000 -0.00000 -0.00000 0.00000 2.09440 D4 -2.09440 -0.00000 -0.00000 -0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000195 0.000300 YES Maximum Displacement 0.000844 0.001800 YES RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-6.911799D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0264 -DE/DX = -0.0004 ! ! R2 R(1,3) 1.0264 -DE/DX = -0.0004 ! ! R3 R(1,4) 1.0264 -DE/DX = -0.0004 ! ! R4 R(1,5) 1.0264 -DE/DX = -0.0004 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 0.838085 -0.342147 5 1 0 -0.483869 -0.838085 -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): 178.4824595 178.4824595 178.4824595 ********************************************************************** 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 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 6.032604 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 -0.418464 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= 1.632951819687D+01 E-N=-1.615974348607D+02 KE= 5.666357262951D+01 Symmetry A KE= 4.794353039462D+01 Symmetry B1 KE= 2.906680744963D+00 Symmetry B2 KE= 2.906680744963D+00 Symmetry B3 KE= 2.906680744963D+00 B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: 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=1.02644076 B2=1.02644076 B3=1.02644076 B4=1.02644076 A1=109.47122063 A2=109.47122063 A3=109.47122063 D1=-120. D2=120. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\H4N1(1+)\ESSELMAN\21-Se p-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\H4N(+1) ammonium\\1,1\N,0., 0.,0.\H,0.,0.,1.0264407638\H,0.9677376328,0.,-0.3421469213\H,-0.483868 8164,0.8380853742,-0.3421469213\H,-0.4838688164,-0.8380853742,-0.34214 69213\\Version=ES64L-G16RevC.01\State=1-A1\HF=-56.9204843\RMSD=8.691e- 10\RMSF=1.881e-04\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. SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 0 minutes 48.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 21 07:02:40 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/406740/Gau-1366500.chk" ---------------- H4N(+1) ammonium ---------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.,0.,0. H,0,0.,0.,1.0264407638 H,0,0.9677376328,0.,-0.3421469213 H,0,-0.4838688164,0.8380853742,-0.3421469213 H,0,-0.4838688164,-0.8380853742,-0.3421469213 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0264 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0264 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0264 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.0264 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) -120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) -120.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 0.838085 -0.342147 5 1 0 -0.483869 -0.838085 -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): 178.4824595 178.4824595 178.4824595 Standard basis: 6-311+G(2d,p) (5D, 7F) 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 16.3295181969 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 Initial guess from the checkpoint file: "/scratch/webmo-1704971/406740/Gau-1366500.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -56.9204842800 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 51 NOA= 5 NOB= 5 NVA= 46 NVB= 46 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=14862796. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.56D-15 1.11D-08 XBig12= 3.37D+00 8.54D-01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.56D-15 1.11D-08 XBig12= 7.20D-02 1.13D-01. 9 vectors produced by pass 2 Test12= 2.56D-15 1.11D-08 XBig12= 8.00D-04 1.12D-02. 9 vectors produced by pass 3 Test12= 2.56D-15 1.11D-08 XBig12= 6.71D-07 2.66D-04. 9 vectors produced by pass 4 Test12= 2.56D-15 1.11D-08 XBig12= 3.08D-10 7.63D-06. 4 vectors produced by pass 5 Test12= 2.56D-15 1.11D-08 XBig12= 1.16D-13 1.27D-07. InvSVY: IOpt=1 It= 1 EMax= 1.24D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 6.032604 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 -0.418464 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 APT charges: 1 1 N -0.250500 2 H 0.312625 3 H 0.312625 4 H 0.312625 5 H 0.312625 Sum of APT charges = 1.00000 APT 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= 1.632951819687D+01 E-N=-1.615974348607D+02 KE= 5.666357262951D+01 Symmetry A KE= 4.794353039462D+01 Symmetry B1 KE= 2.906680744963D+00 Symmetry B2 KE= 2.906680744963D+00 Symmetry B3 KE= 2.906680744963D+00 Exact polarizability: 8.368 0.000 8.368 0.000 0.000 8.368 Approx polarizability: 10.516 0.000 10.516 -0.000 0.000 10.516 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0010 -0.0008 0.0007 71.2408 71.2408 71.2408 Low frequencies --- 1486.6182 1486.6182 1486.6182 Diagonal vibrational polarizability: 2.3060881 2.3060881 2.3060881 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 T2 T2 T2 Frequencies -- 1486.6182 1486.6182 1486.6182 Red. masses -- 1.1584 1.1584 1.1584 Frc consts -- 1.5084 1.5084 1.5084 IR Inten -- 155.9386 155.9386 155.9386 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 -0.07 -0.07 0.00 0.07 -0.08 -0.10 0.04 0.03 2 1 -0.12 -0.02 -0.02 -0.02 -0.42 0.44 0.48 -0.27 -0.24 3 1 0.17 0.27 0.49 0.31 -0.09 0.10 0.34 -0.41 0.01 4 1 0.46 0.20 0.20 -0.01 -0.43 0.42 0.18 0.14 0.18 5 1 0.17 0.49 0.27 -0.34 -0.10 0.12 0.32 0.00 -0.40 4 5 6 E E A1 Frequencies -- 1725.3424 1725.3424 3365.2571 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 1.7676 1.7676 6.7247 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 1 0.41 -0.16 -0.24 -0.05 0.37 -0.33 0.29 0.29 0.29 3 1 -0.41 0.16 -0.24 0.05 -0.37 -0.33 -0.29 -0.29 0.29 4 1 0.41 0.16 0.24 -0.05 -0.37 0.33 0.29 -0.29 -0.29 5 1 -0.41 -0.16 0.24 0.05 0.37 0.33 -0.29 0.29 -0.29 7 8 9 T2 T2 T2 Frequencies -- 3466.0482 3466.0482 3466.0482 Red. masses -- 1.0924 1.0924 1.0924 Frc consts -- 7.7323 7.7323 7.7323 IR Inten -- 181.8015 181.8015 181.8015 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.06 -0.05 -0.00 0.05 0.06 -0.08 -0.00 -0.00 2 1 -0.05 -0.04 -0.06 -0.39 -0.39 -0.38 0.30 0.31 0.31 3 1 -0.41 -0.40 0.40 0.07 0.07 -0.06 0.28 0.29 -0.29 4 1 0.05 -0.04 -0.06 0.42 -0.42 -0.42 0.26 -0.27 -0.27 5 1 0.41 -0.40 0.40 -0.04 0.04 -0.03 0.28 -0.29 0.29 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 18.03437 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 10.111589 10.111589 10.111589 X 0.983186 0.182606 0.000000 Y -0.182606 0.983186 0.000000 Z 0.000000 0.000000 1.000000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 8.56581 8.56581 8.56581 Rotational constants (GHZ): 178.48246 178.48246 178.48246 Zero-point vibrational energy 129639.0 (Joules/Mol) 30.98445 (Kcal/Mol) Vibrational temperatures: 2138.91 2138.91 2138.91 2482.38 2482.38 (Kelvin) 4841.85 4986.87 4986.87 4986.87 Zero-point correction= 0.049377 (Hartree/Particle) Thermal correction to Energy= 0.052229 Thermal correction to Enthalpy= 0.053173 Thermal correction to Gibbs Free Energy= 0.032068 Sum of electronic and zero-point Energies= -56.871107 Sum of electronic and thermal Energies= -56.868255 Sum of electronic and thermal Enthalpies= -56.867311 Sum of electronic and thermal Free Energies= -56.888417 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 32.774 6.264 44.420 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.612 Rotational 0.889 2.981 9.762 Vibrational 30.997 0.302 0.046 Q Log10(Q) Ln(Q) Total Bot 0.177805D-14 -14.750056 -33.963259 Total V=0 0.915605D+08 7.961708 18.332511 Vib (Bot) 0.194736D-22 -22.710555 -52.292985 Vib (V=0) 0.100279D+01 0.001209 0.002784 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.301027D+07 6.478605 14.917540 Rotational 0.303315D+02 1.481893 3.412186 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000000 -0.000000000 -0.000000000 2 1 0.000000000 -0.000000000 -0.000364346 3 1 -0.000343509 0.000000000 0.000121449 4 1 0.000171755 -0.000297488 0.000121449 5 1 0.000171755 0.000297488 0.000121449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364346 RMS 0.000188148 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000364346 RMS 0.000194751 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.42343 R2 0.00283 0.42343 R3 0.00283 0.00283 0.42343 R4 0.00283 0.00283 0.00283 0.42343 A1 0.00162 0.00162 -0.00102 -0.00222 0.02115 A2 0.00254 -0.00065 0.00282 -0.00471 -0.00928 A3 0.00496 -0.00398 -0.00441 0.00343 -0.01398 A4 -0.00065 0.00254 0.00282 -0.00471 -0.00928 A5 -0.00398 0.00496 -0.00441 0.00343 -0.01398 A6 -0.00448 -0.00448 0.00418 0.00478 0.02537 D1 0.00314 0.00314 0.00221 -0.00848 0.01454 D2 -0.00258 -0.00258 0.00664 -0.00148 -0.00878 D3 0.00340 -0.00598 0.00332 -0.00074 -0.00439 D4 0.00598 -0.00340 -0.00332 0.00074 0.00439 A2 A3 A4 A5 A6 A2 0.03998 A3 -0.02424 0.07810 A4 -0.00203 0.02623 0.03998 A5 0.02623 -0.03769 -0.02424 0.07810 A6 -0.03066 -0.02843 -0.03066 -0.02843 0.09281 D1 0.01187 -0.01590 0.01187 -0.01590 -0.00648 D2 0.01014 -0.00763 0.01014 -0.00763 0.00375 D3 0.01535 0.00074 -0.00520 -0.00836 0.00187 D4 0.00520 0.00836 -0.01535 -0.00074 -0.00187 D1 D2 D3 D4 D1 0.03234 D2 0.00167 0.02010 D3 0.00083 0.01005 0.02040 D4 -0.00083 -0.01005 0.01035 0.02040 ITU= 0 Eigenvalues --- 0.04146 0.04676 0.07126 0.14091 0.14129 Eigenvalues --- 0.42110 0.42111 0.42127 0.43193 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.31D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93969 -0.00036 0.00000 -0.00084 -0.00084 1.93885 R2 1.93969 -0.00036 0.00000 -0.00084 -0.00084 1.93885 R3 1.93969 -0.00036 0.00000 -0.00084 -0.00084 1.93885 R4 1.93969 -0.00036 0.00000 -0.00084 -0.00084 1.93885 A1 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 -0.00000 1.91063 A3 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 A4 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 -0.00000 1.91063 A6 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 D1 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 0.00000 -0.00000 2.09440 D4 -2.09440 0.00000 0.00000 0.00000 -0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000195 0.000300 YES Maximum Displacement 0.000844 0.001800 YES RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-6.146752D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0264 -DE/DX = -0.0004 ! ! R2 R(1,3) 1.0264 -DE/DX = -0.0004 ! ! R3 R(1,4) 1.0264 -DE/DX = -0.0004 ! ! R4 R(1,5) 1.0264 -DE/DX = -0.0004 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.836786D+01 0.123999D+01 0.137967D+01 aniso 0.000000D+00 0.000000D+00 0.000000D+00 xx 0.836786D+01 0.123999D+01 0.137967D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.836786D+01 0.123999D+01 0.137967D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.836786D+01 0.123999D+01 0.137967D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\H4N1(1+)\ESSELMAN\21-Se p-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\H4N(+1) ammonium\\1,1\N,0.,0.,0.\H,0.,0.,1.0264407638\H ,0.9677376328,0.,-0.3421469213\H,-0.4838688164,0.8380853742,-0.3421469 213\H,-0.4838688164,-0.8380853742,-0.3421469213\\Version=ES64L-G16RevC .01\State=1-A1\HF=-56.9204843\RMSD=0.000e+00\RMSF=1.881e-04\ZeroPoint= 0.0493769\Thermal=0.0522288\ETot=-56.8682555\HTot=-56.8673113\GTot=-56 .8884167\Dipole=0.,0.,0.\DipoleDeriv=-0.2504999,0.,0.,0.,-0.2504999,0. ,0.,0.,-0.2504999,0.2780139,0.,0.,0.,0.2780139,0.,0.,0.,0.3818472,0.37 03101,0.,-0.0326316,0.,0.2780139,0.,-0.0326316,0.,0.2895509,0.3010879, -0.0399654,0.0163158,-0.0399654,0.3472361,-0.0282598,0.0163158,-0.0282 598,0.2895509,0.3010879,0.0399654,0.0163158,0.0399654,0.3472361,0.0282 598,0.0163158,0.0282598,0.2895509\Polar=8.3678584,0.,8.3678584,0.,0.,8 .3678584\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(N1),4C3(H1)]\NImag=0\\0 .69527944,0.,0.69527944,0.,0.,0.69527944,-0.06113731,0.,0.,0.05539733, 0.,-0.06113731,0.,0.,0.05539733,0.,0.,-0.39918497,0.,0.,0.42342984,-0. 36162412,0.,0.10623813,0.00529327,0.,0.00014788,0.38253734,0.,-0.06113 731,0.,0.,-0.00146662,0.,0.,0.05539733,0.10623813,0.,-0.09869816,0.037 68203,0.,-0.00808162,-0.11566146,0.,0.09628983,-0.13625901,0.13011460, -0.05311906,0.00022336,-0.00292712,-0.00007394,-0.01310324,0.02979154, -0.01412935,0.13718233,0.13011460,-0.28650241,0.09200492,-0.00292712,0 .00360330,0.00012807,-0.00085496,0.00360330,-0.00280240,-0.14165578,0. 30075234,-0.05311906,0.09200492,-0.09869816,-0.01884101,0.03263359,-0. 00808162,0.00463772,-0.01363758,0.00524498,0.05783073,-0.10016576,0.09 628983,-0.13625901,-0.13011460,-0.05311906,0.00022336,0.00292712,-0.00 007394,-0.01310324,-0.02979154,-0.01412935,0.01195657,0.01532325,0.009 49163,0.13718233,-0.13011460,-0.28650241,-0.09200492,0.00292712,0.0036 0330,-0.00012807,0.00085496,0.00360330,0.00280240,-0.01532325,-0.02145 651,-0.01083518,0.14165578,0.30075234,-0.05311906,-0.09200492,-0.09869 816,-0.01884101,-0.03263359,-0.00808162,0.00463772,0.01363758,0.005244 98,0.00949163,0.01083518,0.00524498,0.05783073,0.10016576,0.09628983\\ 0.,0.,0.,0.,0.,0.00036435,0.00034351,0.,-0.00012145,-0.00017175,0.0002 9749,-0.00012145,-0.00017175,-0.00029749,-0.00012145\\\@ The archive entry for this job was punched. THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 0 minutes 41.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 21 07:02:43 2026.