Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385852/Gau-944640.inp" -scrdir="/scratch/webmo-1704971/385852/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 944641. 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 16-Jun-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; --- O2N --- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N O 1 B1 O 1 B2 2 A1 Variables: B1 1.1939 B2 1.1939 A1 134.3208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1939 estimate D2E/DX2 ! ! R2 R(1,3) 1.1939 estimate D2E/DX2 ! ! A1 A(2,1,3) 134.3208 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= 20 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 8 0 0.000000 0.000000 1.193899 3 8 0 0.854162 0.000000 -0.834147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 O 1.193899 0.000000 3 O 1.193899 2.200583 0.000000 Stoichiometry NO2(2) Framework group C2V[C2(N),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.322376 2 8 0 -0.000000 1.100292 -0.141039 3 8 0 -0.000000 -1.100292 -0.141039 --------------------------------------------------------------------- Rotational constants (GHZ): 241.6197354 13.0493763 12.3807195 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 81 basis functions, 126 primitive gaussians, 87 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0324282277 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 81 RedAO= T EigKep= 1.74D-03 NBF= 32 10 14 25 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 32 10 14 25 ExpMin= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state of the initial guess is 2-A1. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=20085131. 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(UB3LYP) = -205.145963151 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0029 = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7537, after 0.7500 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state is 2-A1. Alpha occ. eigenvalues -- -19.24876 -19.24875 -14.57211 -1.30203 -1.15569 Alpha occ. eigenvalues -- -0.69102 -0.59330 -0.58913 -0.58279 -0.39748 Alpha occ. eigenvalues -- -0.39357 -0.30087 Alpha virt. eigenvalues -- -0.10336 0.02927 0.07404 0.08326 0.08663 Alpha virt. eigenvalues -- 0.15530 0.17200 0.18592 0.19885 0.22295 Alpha virt. eigenvalues -- 0.24872 0.24968 0.31128 0.35737 0.42178 Alpha virt. eigenvalues -- 0.67196 0.68583 0.73743 0.83115 0.88386 Alpha virt. eigenvalues -- 0.92619 0.96028 0.97978 0.98318 1.02863 Alpha virt. eigenvalues -- 1.04635 1.05082 1.05283 1.36858 1.43284 Alpha virt. eigenvalues -- 1.47459 1.50157 1.50229 1.54148 1.62848 Alpha virt. eigenvalues -- 1.80484 1.98832 2.13204 2.22572 2.38247 Alpha virt. eigenvalues -- 2.42500 2.54685 3.67372 3.78501 4.32095 Alpha virt. eigenvalues -- 4.56132 4.56841 4.62964 4.66267 4.77380 Alpha virt. eigenvalues -- 4.93887 4.95120 4.96140 5.03185 5.81150 Alpha virt. eigenvalues -- 6.22892 6.62469 6.63646 6.63748 6.64914 Alpha virt. eigenvalues -- 6.85077 6.85798 6.88182 6.95705 7.10936 Alpha virt. eigenvalues -- 7.12288 35.47118 49.80725 49.82933 Beta occ. eigenvalues -- -19.23972 -19.23970 -14.56117 -1.28364 -1.13481 Beta occ. eigenvalues -- -0.65908 -0.57192 -0.56722 -0.54772 -0.38638 Beta occ. eigenvalues -- -0.35799 Beta virt. eigenvalues -- -0.16069 -0.08711 0.03539 0.07512 0.08736 Beta virt. eigenvalues -- 0.08754 0.15994 0.17357 0.18571 0.20435 Beta virt. eigenvalues -- 0.22433 0.25019 0.25780 0.31492 0.36047 Beta virt. eigenvalues -- 0.44923 0.69306 0.69497 0.73996 0.84778 Beta virt. eigenvalues -- 0.90015 0.93375 0.98000 0.98330 0.99327 Beta virt. eigenvalues -- 1.04559 1.05029 1.05656 1.06215 1.38041 Beta virt. eigenvalues -- 1.44015 1.48325 1.51125 1.52242 1.56029 Beta virt. eigenvalues -- 1.63733 1.81950 1.99183 2.15346 2.23669 Beta virt. eigenvalues -- 2.39593 2.43586 2.56759 3.68460 3.82565 Beta virt. eigenvalues -- 4.33020 4.58301 4.60298 4.63569 4.70372 Beta virt. eigenvalues -- 4.80485 4.94715 4.95812 4.99070 5.06013 Beta virt. eigenvalues -- 5.82768 6.24094 6.64380 6.66741 6.66779 Beta virt. eigenvalues -- 6.67406 6.86964 6.88889 6.88898 6.99144 Beta virt. eigenvalues -- 7.12860 7.14136 35.48268 49.81631 49.83834 Condensed to atoms (all electrons): 1 2 3 1 N 6.320977 0.268871 0.268871 2 O 0.268871 7.845147 -0.043379 3 O 0.268871 -0.043379 7.845147 Atomic-Atomic Spin Densities. 1 2 3 1 N 0.744161 -0.144746 -0.144746 2 O -0.144746 0.385016 0.032395 3 O -0.144746 0.032395 0.385016 Mulliken charges and spin densities: 1 2 1 N 0.141280 0.454670 2 O -0.070640 0.272665 3 O -0.070640 0.272665 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.141280 0.454670 2 O -0.070640 0.272665 3 O -0.070640 0.272665 Electronic spatial extent (au): = 109.1858 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.3481 Tot= 0.3481 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9956 YY= -18.0255 ZZ= -15.7752 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2698 YY= -1.7601 ZZ= 0.4902 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5939 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1150 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4510 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.7300 YYYY= -91.6750 ZZZZ= -17.8989 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -17.0201 XXZZ= -4.8542 YYZZ= -18.0278 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 6.503242822773D+01 E-N=-6.133724822423D+02 KE= 2.045573061758D+02 Symmetry A1 KE= 1.207283169267D+02 Symmetry A2 KE= 5.054200531857D+00 Symmetry B1 KE= 3.899807280756D+00 Symmetry B2 KE= 7.487498143641D+01 Symmetry A1 SP= 1.000000000000D+00 Symmetry A2 SP= 3.998153850004D-15 Symmetry B1 SP=-2.137095020825D-15 Symmetry B2 SP= 5.881866492458D-15 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.43334 140.01281 49.96005 46.70324 2 O(17) 0.07697 -46.65670 -16.64827 -15.56300 3 O(17) 0.07697 -46.65670 -16.64827 -15.56300 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.489715 -0.555610 1.045325 2 Atom -0.769779 -0.706874 1.476654 3 Atom -0.769779 -0.706874 1.476654 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.000000 2 Atom 0.000000 0.000000 -0.283338 3 Atom 0.000000 0.000000 0.283338 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5556 -21.429 -7.646 -7.148 -0.0000 1.0000 0.0000 1 N(14) Bbb -0.4897 -18.887 -6.739 -6.300 1.0000 0.0000 -0.0000 Bcc 1.0453 40.316 14.386 13.448 0.0000 -0.0000 1.0000 Baa -0.7698 55.701 19.875 18.580 1.0000 0.0000 0.0000 2 O(17) Bbb -0.7430 53.766 19.185 17.934 -0.0000 0.9920 0.1266 Bcc 1.5128 -109.467 -39.060 -36.514 0.0000 -0.1266 0.9920 Baa -0.7698 55.701 19.875 18.580 1.0000 -0.0000 0.0000 3 O(17) Bbb -0.7430 53.766 19.185 17.934 0.0000 0.9920 -0.1266 Bcc 1.5128 -109.467 -39.060 -36.514 0.0000 0.1266 0.9920 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000054080 0.000000000 -0.000022777 2 8 -0.000022694 -0.000000000 0.000129471 3 8 0.000076773 -0.000000000 -0.000106694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129471 RMS 0.000064978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129471 RMS 0.000109768 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 1.07949 R2 0.00000 1.07949 A1 0.00000 0.00000 0.25000 ITU= 0 Eigenvalues --- 0.25000 1.07949 1.07949 RFO step: Lambda=-4.15428059D-08 EMin= 2.50000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018131 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.36D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25614 0.00013 0.00000 0.00012 0.00012 2.25626 R2 2.25614 0.00013 0.00000 0.00012 0.00012 2.25626 A1 2.34434 0.00005 0.00000 0.00020 0.00020 2.34455 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.000206 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-2.077140D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1939 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1939 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 134.3208 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.000000 -0.000000 2 8 0 0.000000 -0.000000 1.193899 3 8 0 0.854162 0.000000 -0.834147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 O 1.193899 0.000000 3 O 1.193899 2.200583 0.000000 Stoichiometry NO2(2) Framework group C2V[C2(N),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.000000 0.322376 2 8 0 0.000000 1.100292 -0.141039 3 8 0 -0.000000 -1.100292 -0.141039 --------------------------------------------------------------------- Rotational constants (GHZ): 241.6197354 13.0493763 12.3807195 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 O,1,B1 O,1,B2,2,A1 Variables: B1=1.19389905 B2=1.19389905 A1=134.3207992 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\UB3LYP\6-311+G(2d,p)\N1O2(2)\ESSELMAN\16-Jun -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\O2N\\0,2\N,0.,0.,0.\O,0.,0., 1.193899047\O,0.8541621214,0.,-0.8341474719\\Version=ES64L-G16RevC.01\ State=2-A1\HF=-205.1459632\S2=0.753678\S2-1=0.\S2A=0.750009\RMSD=3.549 e-09\RMSF=6.498e-05\Dipole=-0.1262016,0.,-0.0531529\Quadrupole=0.11239 79,0.9440989,-1.0564968,0.,0.5984707,0.\PG=C02V [C2(N1),SGV(O2)]\\@ The archive entry for this job was punched. FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 0 minutes 33.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 21:58:55 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/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=2,140=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-1704971/385852/Gau-944641.chk" --- O2N --- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. (old form). N,0,0.,0.,0. O,0,0.,0.,1.193899047 O,0,0.8541621214,0.,-0.8341474719 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1939 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1939 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 134.3208 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 8 0 0.000000 -0.000000 1.193899 3 8 0 0.854162 0.000000 -0.834147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 O 1.193899 0.000000 3 O 1.193899 2.200583 0.000000 Stoichiometry NO2(2) Framework group C2V[C2(N),SGV(O2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.322376 2 8 0 0.000000 1.100292 -0.141039 3 8 0 -0.000000 -1.100292 -0.141039 --------------------------------------------------------------------- Rotational constants (GHZ): 241.6197354 13.0493763 12.3807195 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 36 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 25 symmetry adapted basis functions of B2 symmetry. 81 basis functions, 126 primitive gaussians, 87 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0324282277 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 81 RedAO= T EigKep= 1.74D-03 NBF= 32 10 14 25 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 32 10 14 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385852/Gau-944641.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: Alpha Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=20085131. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -205.145963151 A.U. after 1 cycles NFock= 1 Conv=0.78D-09 -V/T= 2.0029 = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7537, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 12 NBE= 11 NFC= 0 NFV= 0 NROrb= 81 NOA= 12 NOB= 11 NVA= 69 NVB= 70 **** Warning!!: The largest alpha MO coefficient is 0.11407710D+02 **** Warning!!: The largest beta MO coefficient is 0.11326787D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=20032125. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.78D-14 1.11D-08 XBig12= 9.93D+01 5.93D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.78D-14 1.11D-08 XBig12= 7.69D+01 1.76D+00. 9 vectors produced by pass 2 Test12= 1.78D-14 1.11D-08 XBig12= 3.53D+00 9.87D-01. 9 vectors produced by pass 3 Test12= 1.78D-14 1.11D-08 XBig12= 9.57D-02 1.31D-01. 9 vectors produced by pass 4 Test12= 1.78D-14 1.11D-08 XBig12= 4.89D-03 3.36D-02. 9 vectors produced by pass 5 Test12= 1.78D-14 1.11D-08 XBig12= 1.34D-04 2.52D-03. 9 vectors produced by pass 6 Test12= 1.78D-14 1.11D-08 XBig12= 1.09D-06 2.13D-04. 7 vectors produced by pass 7 Test12= 1.78D-14 1.11D-08 XBig12= 1.42D-08 2.64D-05. 3 vectors produced by pass 8 Test12= 1.78D-14 1.11D-08 XBig12= 8.58D-11 2.37D-06. 2 vectors produced by pass 9 Test12= 1.78D-14 1.11D-08 XBig12= 3.96D-13 1.63D-07. InvSVY: IOpt=1 It= 1 EMax= 9.80D-16 Solved reduced A of dimension 75 with 9 vectors. Isotropic polarizability for W= 0.000000 17.21 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: Alpha Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) Beta Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state is 2-A1. Alpha occ. eigenvalues -- -19.24876 -19.24875 -14.57211 -1.30203 -1.15569 Alpha occ. eigenvalues -- -0.69102 -0.59330 -0.58913 -0.58279 -0.39748 Alpha occ. eigenvalues -- -0.39357 -0.30087 Alpha virt. eigenvalues -- -0.10336 0.02927 0.07404 0.08326 0.08663 Alpha virt. eigenvalues -- 0.15530 0.17200 0.18592 0.19885 0.22295 Alpha virt. eigenvalues -- 0.24872 0.24968 0.31128 0.35737 0.42178 Alpha virt. eigenvalues -- 0.67196 0.68583 0.73743 0.83115 0.88386 Alpha virt. eigenvalues -- 0.92619 0.96028 0.97978 0.98318 1.02863 Alpha virt. eigenvalues -- 1.04635 1.05082 1.05283 1.36858 1.43284 Alpha virt. eigenvalues -- 1.47459 1.50157 1.50229 1.54148 1.62848 Alpha virt. eigenvalues -- 1.80484 1.98832 2.13204 2.22572 2.38247 Alpha virt. eigenvalues -- 2.42500 2.54685 3.67372 3.78501 4.32095 Alpha virt. eigenvalues -- 4.56132 4.56841 4.62964 4.66267 4.77380 Alpha virt. eigenvalues -- 4.93887 4.95120 4.96140 5.03185 5.81150 Alpha virt. eigenvalues -- 6.22892 6.62469 6.63646 6.63748 6.64914 Alpha virt. eigenvalues -- 6.85077 6.85798 6.88182 6.95705 7.10936 Alpha virt. eigenvalues -- 7.12288 35.47118 49.80725 49.82933 Beta occ. eigenvalues -- -19.23972 -19.23970 -14.56117 -1.28364 -1.13481 Beta occ. eigenvalues -- -0.65908 -0.57192 -0.56722 -0.54772 -0.38638 Beta occ. eigenvalues -- -0.35799 Beta virt. eigenvalues -- -0.16069 -0.08711 0.03539 0.07512 0.08736 Beta virt. eigenvalues -- 0.08754 0.15994 0.17357 0.18571 0.20435 Beta virt. eigenvalues -- 0.22433 0.25019 0.25780 0.31492 0.36047 Beta virt. eigenvalues -- 0.44923 0.69306 0.69497 0.73996 0.84778 Beta virt. eigenvalues -- 0.90015 0.93375 0.98000 0.98330 0.99327 Beta virt. eigenvalues -- 1.04559 1.05029 1.05656 1.06215 1.38041 Beta virt. eigenvalues -- 1.44015 1.48325 1.51125 1.52242 1.56029 Beta virt. eigenvalues -- 1.63733 1.81950 1.99183 2.15346 2.23669 Beta virt. eigenvalues -- 2.39593 2.43586 2.56759 3.68460 3.82565 Beta virt. eigenvalues -- 4.33020 4.58301 4.60298 4.63569 4.70372 Beta virt. eigenvalues -- 4.80485 4.94715 4.95812 4.99070 5.06013 Beta virt. eigenvalues -- 5.82768 6.24094 6.64380 6.66741 6.66779 Beta virt. eigenvalues -- 6.67406 6.86964 6.88889 6.88898 6.99144 Beta virt. eigenvalues -- 7.12860 7.14136 35.48268 49.81631 49.83834 Condensed to atoms (all electrons): 1 2 3 1 N 6.320977 0.268871 0.268871 2 O 0.268871 7.845147 -0.043379 3 O 0.268871 -0.043379 7.845147 Atomic-Atomic Spin Densities. 1 2 3 1 N 0.744161 -0.144746 -0.144746 2 O -0.144746 0.385016 0.032395 3 O -0.144746 0.032395 0.385016 Mulliken charges and spin densities: 1 2 1 N 0.141280 0.454670 2 O -0.070640 0.272665 3 O -0.070640 0.272665 Sum of Mulliken charges = -0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.141280 0.454670 2 O -0.070640 0.272665 3 O -0.070640 0.272665 APT charges: 1 1 N 0.800292 2 O -0.400146 3 O -0.400146 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.800292 2 O -0.400146 3 O -0.400146 Electronic spatial extent (au): = 109.1858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3481 Tot= 0.3481 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9956 YY= -18.0255 ZZ= -15.7752 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2698 YY= -1.7601 ZZ= 0.4902 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.5939 XYY= 0.0000 XXY= -0.0000 XXZ= -0.1150 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.4510 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.7300 YYYY= -91.6750 ZZZZ= -17.8989 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -17.0201 XXZZ= -4.8542 YYZZ= -18.0278 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 6.503242822773D+01 E-N=-6.133724825161D+02 KE= 2.045573063280D+02 Symmetry A1 KE= 1.207283169992D+02 Symmetry A2 KE= 5.054200548637D+00 Symmetry B1 KE= 3.899807306614D+00 Symmetry B2 KE= 7.487498147360D+01 Symmetry A1 SP= 1.000000000000D+00 Symmetry A2 SP= 1.225214411088D-15 Symmetry B1 SP= 1.228745800303D-15 Symmetry B2 SP= 1.318830082457D-15 Exact polarizability: 10.430 -0.000 28.267 0.000 0.000 12.927 Approx polarizability: 13.751 0.000 61.746 0.000 0.000 17.496 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.43334 140.01279 49.96005 46.70324 2 O(17) 0.07697 -46.65667 -16.64826 -15.56299 3 O(17) 0.07697 -46.65667 -16.64826 -15.56299 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.489715 -0.555610 1.045325 2 Atom -0.769779 -0.706874 1.476654 3 Atom -0.769779 -0.706874 1.476654 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.283338 3 Atom 0.000000 0.000000 0.283338 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.5556 -21.429 -7.646 -7.148 -0.0000 1.0000 -0.0000 1 N(14) Bbb -0.4897 -18.887 -6.739 -6.300 1.0000 0.0000 -0.0000 Bcc 1.0453 40.316 14.386 13.448 0.0000 0.0000 1.0000 Baa -0.7698 55.701 19.875 18.580 1.0000 0.0000 0.0000 2 O(17) Bbb -0.7430 53.766 19.185 17.934 -0.0000 0.9920 0.1266 Bcc 1.5128 -109.467 -39.060 -36.514 0.0000 -0.1266 0.9920 Baa -0.7698 55.701 19.875 18.580 1.0000 -0.0000 0.0000 3 O(17) Bbb -0.7430 53.766 19.185 17.934 0.0000 0.9920 -0.1266 Bcc 1.5128 -109.467 -39.060 -36.514 0.0000 0.1266 0.9920 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.8486 -10.2999 -10.0585 0.0005 0.0005 0.0009 Low frequencies --- 761.5192 1381.4673 1672.0689 Diagonal vibrational polarizability: 0.0000000 4.2449610 0.2631586 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 A1 A1 B2 Frequencies -- 761.5192 1381.4673 1672.0689 Red. masses -- 15.1657 15.3171 14.6224 Frc consts -- 5.1817 17.2229 24.0866 IR Inten -- 5.6550 0.0520 441.0105 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.65 0.00 0.00 0.58 0.00 0.83 -0.00 2 8 -0.00 -0.46 -0.28 -0.00 0.51 -0.26 -0.00 -0.36 0.15 3 8 -0.00 0.46 -0.28 -0.00 -0.51 -0.26 -0.00 -0.36 -0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 45.99290 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7.469345 138.300955 145.770300 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 -0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 11.59592 0.62627 0.59418 Rotational constants (GHZ): 241.61974 13.04938 12.38072 Zero-point vibrational energy 22819.1 (Joules/Mol) 5.45390 (Kcal/Mol) Vibrational temperatures: 1095.66 1987.62 2405.73 (Kelvin) Zero-point correction= 0.008691 (Hartree/Particle) Thermal correction to Energy= 0.011625 Thermal correction to Enthalpy= 0.012569 Thermal correction to Gibbs Free Energy= -0.014665 Sum of electronic and zero-point Energies= -205.137272 Sum of electronic and thermal Energies= -205.134339 Sum of electronic and thermal Enthalpies= -205.133394 Sum of electronic and thermal Free Energies= -205.160628 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.295 6.831 57.318 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 37.403 Rotational 0.889 2.981 18.271 Vibrational 5.517 0.869 0.266 Q Log10(Q) Ln(Q) Total Bot 0.556330D+07 6.745333 15.531702 Total V=0 0.553434D+11 10.743066 24.736824 Vib (Bot) 0.103302D-03 -3.985892 -9.177854 Vib (V=0) 0.102764D+01 0.011842 0.027267 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.122600D+08 7.088490 16.321852 Rotational 0.219636D+04 3.341704 7.694558 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000054073 0.000000000 -0.000022774 2 8 -0.000022695 -0.000000000 0.000129467 3 8 0.000076769 -0.000000000 -0.000106692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129467 RMS 0.000064975 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000129467 RMS 0.000109765 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 A1 R1 0.72082 R2 0.14526 0.72082 A1 0.05978 0.05978 0.37120 ITU= 0 Eigenvalues --- 0.35716 0.57556 0.88012 Angle between quadratic step and forces= 8.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.50D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25614 0.00013 0.00000 0.00014 0.00014 2.25629 R2 2.25614 0.00013 0.00000 0.00014 0.00014 2.25629 A1 2.34434 0.00005 0.00000 0.00009 0.00009 2.34443 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.000164 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-2.088398D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1939 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1939 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 134.3208 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.136938D+00 0.348062D+00 0.116101D+01 x -0.126202D+00 -0.320772D+00 -0.106998D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.531529D-01 -0.135101D+00 -0.450649D+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 0.172078D+02 0.254993D+01 0.283718D+01 aniso 0.167284D+02 0.247889D+01 0.275814D+01 xx 0.152377D+02 0.225800D+01 0.251236D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.104302D+02 0.154560D+01 0.171971D+01 zx -0.548739D+01 -0.813147D+00 -0.904748D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.259554D+02 0.384619D+01 0.427946D+01 ---------------------------------------------------------------------- Dipole orientation: 7 -0.00000000 0.00000000 -0.00000000 8 -2.07924961 0.00000000 -0.87572757 8 2.07924961 -0.00000000 -0.87572757 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.136938D+00 0.348062D+00 0.116101D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.136938D+00 0.348062D+00 0.116101D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.172078D+02 0.254993D+01 0.283718D+01 aniso 0.167284D+02 0.247889D+01 0.275814D+01 xx 0.282665D+02 0.418866D+01 0.466052D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.104302D+02 0.154560D+01 0.171971D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.129266D+02 0.191552D+01 0.213131D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\UB3LYP\6-311+G(2d,p)\N1O2(2)\ESSELMAN\16-Jun -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-311+ G(2d,p) Freq\\O2N\\0,2\N,0.,0.,0.\O,0.,0.,1.193899047\O,0.8541621214,0 .,-0.8341474719\\Version=ES64L-G16RevC.01\State=2-A1\HF=-205.1459632\S 2=0.753678\S2-1=0.\S2A=0.750009\RMSD=7.792e-10\RMSF=6.498e-05\ZeroPoin t=0.0086913\Thermal=0.0116246\ETot=-205.1343386\HTot=-205.1333944\GTot =-205.1606279\Dipole=-0.1262015,0.,-0.0531529\DipoleDeriv=0.4722702,0. ,-0.6655818,0.,0.1563637,0.,-0.6655818,0.,1.7722422,-0.1393321,0.,-0.0 257559,0.,-0.0781818,0.,0.5022682,0.,-0.9829242,-0.3329382,0.,0.691337 7,0.,-0.0781818,0.,0.1633137,0.,-0.7893181\Polar=15.2377388,0.,10.4302 257,-5.4873873,0.,25.9553534\Quadrupole=0.1123979,0.9440989,-1.0564968 ,0.,0.5984706,0.\PG=C02V [C2(N1),SGV(O2)]\NImag=0\\0.51488148,0.,-0.00 006085,-0.19492035,0.,0.89558747,-0.10486252,0.,-0.04418032,0.07286796 ,0.,0.00003042,0.,0.,-0.00004583,-0.05890536,0.,-0.60037195,-0.0265058 3,0.,0.72081708,-0.41001896,0.,0.23910067,0.03199456,0.,0.08541119,0.3 7802439,0.,0.00003042,0.,0.,0.00001541,0.,0.,-0.00004583,0.25382571,0. ,-0.29521552,0.07068615,0.,-0.12044513,-0.32451187,0.,0.41566064\\0.00 005407,0.,0.00002277,0.00002270,0.,-0.00012947,-0.00007677,0.,0.000106 69\\\@ The archive entry for this job was punched. WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB? - LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS. Job cpu time: 0 days 0 hours 0 minutes 54.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 21:58:59 2026.